From 87608b6ed0998ffef23cf0d169314b2c7f429159 Mon Sep 17 00:00:00 2001
From: Sharan <s.roongta@mpie.de>
Date: Sat, 19 Mar 2022 20:49:33 +0100
Subject: [PATCH 001/142] missing docstring

---
 python/damask/_grid.py | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index 1b184d6e7..a863afa7d 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -34,8 +34,8 @@ class Grid:
                  material: np.ndarray,
                  size: FloatSequence,
                  origin: FloatSequence = np.zeros(3),
-                 comments: Union[str, Sequence[str]] = None,
-                 initial_conditions = None):
+                 initial_conditions = None,
+                 comments: Union[str, Sequence[str]] = None):
         """
         New geometry definition for grid solvers.
 
@@ -48,6 +48,8 @@ class Grid:
             Physical size of grid in meter.
         origin : sequence of float, len (3), optional
             Coordinates of grid origin in meter. Defaults to [0.0,0.0,0.0].
+        initial_conditions : dictionary, optional
+            Labels and values of the inital conditions at each material point.
         comments : (list of) str, optional
             Comments, e.g. history of operations.
 
@@ -55,8 +57,8 @@ class Grid:
         self.material = material
         self.size = size                                                                            # type: ignore
         self.origin = origin                                                                        # type: ignore
-        self.comments = [] if comments is None else comments                                        # type: ignore
         self.ic = initial_conditions if initial_conditions is not None else {}
+        self.comments = [] if comments is None else comments                                        # type: ignore
 
     def __repr__(self) -> str:
         """Give short human-readable summary."""

From 7f23f7b5b63ae971bd37eb9dfb212380d11b4c7e Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Thu, 24 Mar 2022 17:22:18 -0400
Subject: [PATCH 002/142] added IC setter/getter; explicit init of returned
 Grids

---
 python/damask/_grid.py | 73 +++++++++++++++++++++++++++++-------------
 1 file changed, 50 insertions(+), 23 deletions(-)

diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index a863afa7d..7fc303d16 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -4,7 +4,7 @@ import warnings
 import multiprocessing as mp
 from functools import partial
 import typing
-from typing import Union, Optional, TextIO, List, Sequence
+from typing import Union, Optional, TextIO, List, Sequence, Dict
 from pathlib import Path
 
 import numpy as np
@@ -34,7 +34,7 @@ class Grid:
                  material: np.ndarray,
                  size: FloatSequence,
                  origin: FloatSequence = np.zeros(3),
-                 initial_conditions = None,
+                 initial_conditions: Dict[str,np.ndarray] = None,
                  comments: Union[str, Sequence[str]] = None):
         """
         New geometry definition for grid solvers.
@@ -55,10 +55,10 @@ class Grid:
 
         """
         self.material = material
-        self.size = size                                                                            # type: ignore
-        self.origin = origin                                                                        # type: ignore
-        self.ic = initial_conditions if initial_conditions is not None else {}
-        self.comments = [] if comments is None else comments                                        # type: ignore
+        self.size = size                                                        # type: ignore
+        self.origin = origin                                                    # type: ignore
+        self.initial_conditions = {} if initial_conditions is None else initial_conditions
+        self.comments = [] if comments is None else comments                    # type: ignore
 
     def __repr__(self) -> str:
         """Give short human-readable summary."""
@@ -71,7 +71,7 @@ class Grid:
                f'origin: {util.srepr(self.origin,"   ")} m',
                f'# materials: {mat_N}' + ('' if mat_min == 0 and mat_max+1 == mat_N else
                                           f' (min: {mat_min}, max: {mat_max})')
-               ]+(['initial_conditions:']+[f'  - {f}' for f in self.ic.keys()] if self.ic else []))
+               ]+(['initial_conditions:']+[f'  - {f}' for f in self.initial_conditions] if self.initial_conditions else []))
 
 
     def __copy__(self) -> 'Grid':
@@ -146,6 +146,19 @@ class Grid:
 
         self._origin = np.array(origin)
 
+    @property
+    def initial_conditions(self) -> Dict[str,np.ndarray]:
+        """Fields of initial conditions."""
+        return self._ic
+
+    @initial_conditions.setter
+    def initial_conditions(self,
+                           ic: Dict[str,np.ndarray]):
+        if not isinstance(ic,dict):
+            raise TypeError('initial conditions is not a dictionary')
+
+        self._ic = ic
+
     @property
     def comments(self) -> List[str]:
         """Comments, e.g. history of operations."""
@@ -195,11 +208,12 @@ class Grid:
         return Grid(material = v.get('material').reshape(cells,order='F'),
                     size     = bbox[1] - bbox[0],
                     origin   = bbox[0],
+                    initial_conditions = ic,
                     comments = comments,
-                    initial_conditions = ic)
+                   )
 
 
-    @typing. no_type_check
+    @typing.no_type_check
     @staticmethod
     def load_ASCII(fname)-> 'Grid':
         """
@@ -269,7 +283,10 @@ class Grid:
         if not np.any(np.mod(material,1) != 0.0):                                                   # no float present
             material = material.astype(int) - (1 if material.min() > 0 else 0)
 
-        return Grid(material.reshape(cells,order='F'),size,origin,comments)
+        return Grid(material = material.reshape(cells,order='F'),
+                    size     = size,
+                    origin   = origin,
+                    comments = comments)
 
 
     @staticmethod
@@ -306,9 +323,11 @@ class Grid:
         cells = np.array(v.vtk_data.GetDimensions())-1
         bbox  = np.array(v.vtk_data.GetBounds()).reshape(3,2).T
 
-        return Grid(v.get('MaterialId').reshape(cells,order='F').astype('int32',casting='unsafe') - 1,
-                    bbox[1] - bbox[0], bbox[0],
-                    util.execution_stamp('Grid','load_Neper'))
+        return Grid(material = v.get('MaterialId').reshape(cells,order='F').astype('int32',casting='unsafe') - 1,
+                    size     = bbox[1] - bbox[0],
+                    origin   = bbox[0],
+                    comments = util.execution_stamp('Grid','load_Neper'),
+                   )
 
 
     @staticmethod
@@ -371,7 +390,11 @@ class Grid:
         else:
             ma = f['/'.join([b,c,feature_IDs])][()].flatten()
 
-        return Grid(ma.reshape(cells,order='F'),size,origin,util.execution_stamp('Grid','load_DREAM3D'))
+        return Grid(material = ma.reshape(cells,order='F'),
+                    size     = size,
+                    origin   = origin,
+                    comments = util.execution_stamp('Grid','load_DREAM3D'),
+                   )
 
 
     @staticmethod
@@ -406,7 +429,11 @@ class Grid:
         ma = np.arange(cells.prod()) if len(unique) == cells.prod() else \
              np.arange(unique.size)[np.argsort(pd.unique(unique_inverse))][unique_inverse]
 
-        return Grid(ma.reshape(cells,order='F'),size,origin,util.execution_stamp('Grid','from_table'))
+        return Grid(material = ma.reshape(cells,order='F'),
+                    size     = size,
+                    origin   = origin,
+                    comments = util.execution_stamp('Grid','from_table'),
+                   )
 
 
     @staticmethod
@@ -665,7 +692,7 @@ class Grid:
         """
         v = VTK.from_image_data(self.cells,self.size,self.origin)\
                .add('material',self.material.flatten(order='F'))
-        for label,data in self.ic.items():
+        for label,data in self.initial_conditions.items():
             v = v.add(label,data.flatten(order='F'))
         v.comments = self.comments
 
@@ -929,13 +956,13 @@ class Grid:
 
         """
         return Grid(material = ndimage.interpolation.zoom(
-                                                           self.material,
-                                                           cells/self.cells,
-                                                           output=self.material.dtype,
-                                                           order=0,
-                                                           mode='wrap' if periodic else 'nearest',
-                                                           prefilter=False
-                                                          ),
+                                                          self.material,
+                                                          cells/self.cells,
+                                                          output=self.material.dtype,
+                                                          order=0,
+                                                          mode='wrap' if periodic else 'nearest',
+                                                          prefilter=False
+                                                         ),
                     size     = self.size,
                     origin   = self.origin,
                     comments = self.comments+[util.execution_stamp('Grid','scale')],

From 3cceffccb5a9955f26b7e9fea184e3444f936f24 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Fri, 25 Mar 2022 09:42:44 -0400
Subject: [PATCH 003/142] use updated .ic->.initial_conditions tests

---
 PRIVATE | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/PRIVATE b/PRIVATE
index 459326e98..baf29e653 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit 459326e9840c843ade72b04cf28e50889c9779f1
+Subproject commit baf29e6530eb10083642fd02d4ec59a1c6586591

From 84ac4266065128e79613e485633beca321517a87 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Fri, 1 Apr 2022 18:04:50 -0400
Subject: [PATCH 004/142] additional property shows integer list

---
 python/damask/_result.py | 35 +++++++++++++++++++----------------
 1 file changed, 19 insertions(+), 16 deletions(-)

diff --git a/python/damask/_result.py b/python/damask/_result.py
index f3b649a30..fcfb44ecb 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -112,10 +112,10 @@ class Result:
             else:
                 self.add_curl = self.add_divergence = self.add_gradient = None
 
-            r=re.compile('increment_[0-9]+')
-            self.increments = sorted([i for i in f.keys() if r.match(i)],key=util.natural_sort)
-            self.times      = [round(f[i].attrs['t/s'],12) for i in self.increments]
-            if len(self.increments) == 0:
+            r = re.compile(r'increment_([0-9]+)')
+            self.incs  = sorted([int(m.group(1)) for i in f.keys() for m in (r.match(i),) if m])
+            self.times = [round(f[i].attrs['t/s'],12) for i in self.increments]
+            if len(self.incs) == 0:
                 raise ValueError('incomplete DADF5 file')
 
             self.N_materialpoints, self.N_constituents = np.shape(f['cell_to/phase'])
@@ -240,16 +240,16 @@ class Result:
         return dup
 
 
-    def increments_in_range(self,start,end):
+    def increments_in_range(self,start=None,end=None):
         """
         Get all increments within a given range.
 
         Parameters
         ----------
-        start : int or str
-            Start increment.
-        end : int or str
-            End increment.
+        start : int or str, optional
+            Start increment. Defaults to first.
+        end : int or str, optional
+            End increment. Defaults to last.
 
         Returns
         -------
@@ -257,12 +257,10 @@ class Result:
             Increment number of all increments within the given bounds.
 
         """
-        selected = []
-        for i,inc in enumerate([int(i[10:]) for i in self.increments]):
-            s,e = map(lambda x: int(x[10:] if isinstance(x,str) and x.startswith('inc') else x), (start,end))
-            if s <= inc <= e:
-                selected.append(self.increments[i])
-        return selected
+        s,e = map(lambda x: int(x[10:] if isinstance(x,str) and x.startswith('increment_') else x),
+                  (self.incs[ 0] if start is None else start,
+                   self.incs[-1] if  end  is None else  end))
+        return [i for i in self.incs if s <= i <= e]
 
     def times_in_range(self,start,end):
         """
@@ -541,6 +539,11 @@ class Result:
         print(f'Function {func.__name__} enabled in add_calculation.')
 
 
+    @property
+    def increments(self):
+        return list(map(lambda i:f'increment_{i}',self.incs))
+
+
     @property
     def coordinates0_point(self):
         """Initial/undeformed cell center coordinates."""
@@ -1602,7 +1605,7 @@ class Result:
 
         v.comments = util.execution_stamp('Result','export_VTK')
 
-        N_digits = int(np.floor(np.log10(max(1,int(self.increments[-1][10:])))))+1
+        N_digits = int(np.floor(np.log10(max(1,self.incs[-1]))))+1
 
         constituents_ = constituents if isinstance(constituents,Iterable) else \
                       (range(self.N_constituents) if constituents is None else [constituents])

From 00671f943bfe41e77f303238909e14b056dcfbad Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Wed, 13 Apr 2022 23:45:14 +0200
Subject: [PATCH 005/142] easier to understand

---
 src/YAML_types.f90 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/YAML_types.f90 b/src/YAML_types.f90
index d7ca71cbb..c4dcc0a83 100644
--- a/src/YAML_types.f90
+++ b/src/YAML_types.f90
@@ -1348,8 +1348,8 @@ subroutine tList_append(self,node)
   type(tItem), pointer :: item
 
   if (.not. associated(self%first)) then
-    allocate(self%first)
-    item => self%first
+    allocate(item)
+    self%first => item
   else
     item => self%first
     do while (associated(item%next))

From ca0df3389a96c7d867c0e884128662a3ee9a4c37 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 14 Apr 2022 00:06:54 +0200
Subject: [PATCH 006/142] avoid long pointer transversal

---
 src/YAML_types.f90 | 13 ++++++-------
 1 file changed, 6 insertions(+), 7 deletions(-)

diff --git a/src/YAML_types.f90 b/src/YAML_types.f90
index c4dcc0a83..b32651905 100644
--- a/src/YAML_types.f90
+++ b/src/YAML_types.f90
@@ -119,7 +119,8 @@ module YAML_types
 
   type, extends(tNode), public :: tList
 
-    class(tItem), pointer  :: first => NULL()
+    class(tItem), pointer :: first => NULL(), &
+                             last => NULL()
 
     contains
     procedure :: asFormattedString => tList_asFormattedString
@@ -1350,13 +1351,11 @@ subroutine tList_append(self,node)
   if (.not. associated(self%first)) then
     allocate(item)
     self%first => item
+    self%last => item
   else
-    item => self%first
-    do while (associated(item%next))
-      item => item%next
-    enddo
-    allocate(item%next)
-    item => item%next
+    allocate(self%last%next)
+    item => self%last%next
+    self%last => item
   end if
 
   item%node => node

From 563d566a3f699af85a8fe558ebf7c724d4fd4756 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 14 Apr 2022 01:06:47 +0200
Subject: [PATCH 007/142] made two loops faster

the most annoying one is still slow.
---
 src/YAML_types.f90 |  2 +-
 src/material.f90   | 50 ++++++++++++++++++++++++++++++----------------
 2 files changed, 34 insertions(+), 18 deletions(-)

diff --git a/src/YAML_types.f90 b/src/YAML_types.f90
index b32651905..857b24bd0 100644
--- a/src/YAML_types.f90
+++ b/src/YAML_types.f90
@@ -145,7 +145,7 @@ module YAML_types
   end type tDict
 
 
-  type :: tItem
+  type, public :: tItem
     character(len=:), allocatable :: key
     class(tNode),     pointer     :: node => NULL()
     class(tItem),     pointer     :: next => NULL()
diff --git a/src/material.f90 b/src/material.f90
index 3ff280b0d..4d6bc361d 100644
--- a/src/material.f90
+++ b/src/material.f90
@@ -91,6 +91,7 @@ subroutine parse()
                            homogenizations, &
                            homogenization
 
+  class(tItem), pointer :: item
   integer, dimension(:), allocatable :: &
     counterPhase, &
     counterHomogenization
@@ -102,6 +103,7 @@ subroutine parse()
     co, ce, &
     ma
 
+
   materials       => config_material%get('material')
   phases          => config_material%get('phase')
   homogenizations => config_material%get('homogenization')
@@ -169,17 +171,23 @@ subroutine parse()
   allocate(material_O_0(materials%length))
   allocate(material_F_i_0(materials%length))
 
-  do ma = 1, materials%length
-    material     => materials%get(ma)
-    constituents => material%get('constituents')
-    allocate(material_O_0(ma)%data(constituents%length))
-    allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
-    do co = 1, constituents%length
-      constituent => constituents%get(co)
-      call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
-      material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
-    enddo
- enddo
+  ! manual iteration for performance
+  select type(materials)
+    class is(tList)
+      item => materials%first
+      do ma = 1, materials%length
+        material => item%node
+        constituents => material%get('constituents')
+        allocate(material_O_0(ma)%data(constituents%length))
+        allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
+        do co = 1, constituents%length
+          constituent => constituents%get(co)
+          call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
+          material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
+        end do
+        item => item%next
+      end do
+  end select
 
 end subroutine parse
 
@@ -195,17 +203,25 @@ subroutine sanityCheck(materials,homogenizations)
   class(tNode), pointer :: material, &
                            homogenization, &
                            constituents
+  class(tItem), pointer :: item
   integer :: m
 
+
   if (maxval(discretization_materialAt) > materials%length) &
     call IO_error(155,ext_msg='More materials requested than found in material.yaml')
 
-  do m = 1, materials%length
-    material => materials%get(m)
-    constituents   => material%get('constituents')
-    homogenization => homogenizations%get(material%get_asString('homogenization'))
-    if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
-  end do
+  ! manual iteration for performance
+  select type(materials)
+    class is(tList)
+      item => materials%first
+      do m = 1, materials%length
+        material => materials%get(m)
+        constituents   => material%get('constituents')
+        homogenization => homogenizations%get(material%get_asString('homogenization'))
+        if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
+        item => item%next
+      end do
+  end select
 
 end subroutine sanityCheck
 

From 3309360e4bf96ee32d156b825098b8e573cbea67 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 14 Apr 2022 07:19:56 +0200
Subject: [PATCH 008/142] avoit out of bounds access

---
 src/YAML_parse.f90 | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/YAML_parse.f90 b/src/YAML_parse.f90
index e589758c9..8013089e1 100644
--- a/src/YAML_parse.f90
+++ b/src/YAML_parse.f90
@@ -168,8 +168,11 @@ logical function quotedString(line)
 
   character(len=*), intent(in) :: line
 
+
   quotedString = .false.
 
+  if (len(line) == 0) return
+
   if (scan(line(:1),IO_QUOTES) == 1) then
     quotedString = .true.
     if(line(len(line):len(line)) /= line(:1)) call IO_error(710,ext_msg=line)

From b56176d670d22616ec512e7c0c11326849f8aaf1 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 14 Apr 2022 12:55:11 +0200
Subject: [PATCH 009/142] all YAML related initialization is constant (linear
 in number of points)

---
 src/material.f90 | 125 +++++++++++++++++++++--------------------------
 1 file changed, 56 insertions(+), 69 deletions(-)

diff --git a/src/material.f90 b/src/material.f90
index 4d6bc361d..40d178540 100644
--- a/src/material.f90
+++ b/src/material.f90
@@ -94,7 +94,10 @@ subroutine parse()
   class(tItem), pointer :: item
   integer, dimension(:), allocatable :: &
     counterPhase, &
-    counterHomogenization
+    counterHomogenization, &
+    temp_ho
+  integer, dimension(:,:), allocatable :: temp_ph
+  real(pReal), dimension(:,:), allocatable :: temp_v
 
   real(pReal) :: v
   integer :: &
@@ -108,8 +111,6 @@ subroutine parse()
   phases          => config_material%get('phase')
   homogenizations => config_material%get('homogenization')
 
-  call sanityCheck(materials, homogenizations)
-
 #if defined (__GFORTRAN__)
   material_name_phase          = getKeys(phases)
   material_name_homogenization = getKeys(homogenizations)
@@ -136,10 +137,56 @@ subroutine parse()
 
   allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
 
-  do el = 1, discretization_Nelems
-    material => materials%get(discretization_materialAt(el))
+  allocate(material_O_0(materials%length))
+  allocate(material_F_i_0(materials%length))
+
+  select type(materials)
+
+    class is(tList)
+
+      if (maxval(discretization_materialAt) > materials%length) &
+        call IO_error(155,ext_msg='More materials requested than found in material.yaml')
+
+      allocate(temp_ho(materials%length))
+      allocate(temp_ph(materials%length,homogenization_maxNconstituents),source=-1)
+      allocate(temp_v(materials%length,homogenization_maxNconstituents),source=0.0_pReal)
+
+      item => materials%first
+      do ma = 1, materials%length
+        material => item%node
+        temp_ho(ma) = homogenizations%getIndex(material%get_asString('homogenization'))
+        constituents => material%get('constituents')
+
+        homogenization => homogenizations%get(temp_ho(ma))
+        if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
+
+        allocate(material_O_0(ma)%data(constituents%length))
+        allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
+
+        do co = 1, constituents%length
+          constituent => constituents%get(co)
+          temp_v(ma,co) = constituent%get_asFloat('v')
+          temp_ph(ma,co) = phases%getIndex(constituent%get_asString('phase'))
+
+          call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
+          material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
+
+        end do
+        if (dNeq(sum(temp_v(ma,:)),1.0_pReal,1.e-9_pReal)) call IO_error(153,ext_msg='constituent')
+
+        item => item%next
+
+      end do
+
+  end select
+
+
+  ! build mappings
+  do el = 1, discretization_Nelems
+
+    ma = discretization_materialAt(el)
+    ho = temp_ho(ma)
 
-    ho = homogenizations%getIndex(material%get_asString('homogenization'))
     do ip = 1, discretization_nIPs
       ce = (el-1)*discretization_nIPs + ip
       material_homogenizationID(ce) = ho
@@ -147,13 +194,11 @@ subroutine parse()
       material_homogenizationEntry(ce) = counterHomogenization(ho)
     end do
 
-    constituents => material%get('constituents')
-    do co = 1, constituents%length
-      constituent => constituents%get(co)
+    do co = 1, size(temp_ph(ma,:)>0)
 
-      v = constituent%get_asFloat('v')
+      v = temp_v(ma,co)
+      ph = temp_ph(ma,co)
 
-      ph = phases%getIndex(constituent%get_asString('phase'))
       do ip = 1, discretization_nIPs
         ce = (el-1)*discretization_nIPs + ip
         material_phaseID(co,ce) = ph
@@ -163,68 +208,10 @@ subroutine parse()
       end do
 
     end do
-    if (dNeq(sum(material_v(1:constituents%length,ce)),1.0_pReal,1.e-9_pReal)) &
-      call IO_error(153,ext_msg='constituent')
-
   end do
 
-  allocate(material_O_0(materials%length))
-  allocate(material_F_i_0(materials%length))
-
-  ! manual iteration for performance
-  select type(materials)
-    class is(tList)
-      item => materials%first
-      do ma = 1, materials%length
-        material => item%node
-        constituents => material%get('constituents')
-        allocate(material_O_0(ma)%data(constituents%length))
-        allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
-        do co = 1, constituents%length
-          constituent => constituents%get(co)
-          call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
-          material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
-        end do
-        item => item%next
-      end do
-  end select
-
 end subroutine parse
 
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Check if material.yaml is consistent and contains sufficient # of materials
-!--------------------------------------------------------------------------------------------------
-subroutine sanityCheck(materials,homogenizations)
-
-  class(tNode), intent(in) :: materials, &
-                              homogenizations
-
-  class(tNode), pointer :: material, &
-                           homogenization, &
-                           constituents
-  class(tItem), pointer :: item
-  integer :: m
-
-
-  if (maxval(discretization_materialAt) > materials%length) &
-    call IO_error(155,ext_msg='More materials requested than found in material.yaml')
-
-  ! manual iteration for performance
-  select type(materials)
-    class is(tList)
-      item => materials%first
-      do m = 1, materials%length
-        material => materials%get(m)
-        constituents   => material%get('constituents')
-        homogenization => homogenizations%get(material%get_asString('homogenization'))
-        if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
-        item => item%next
-      end do
-  end select
-
-end subroutine sanityCheck
-
 #if defined (__GFORTRAN__)
 !--------------------------------------------------------------------------------------------------
 !> @brief %keys() is broken on gfortran

From dbf5ee84cb997febff4a10949c1bfa352e751188 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 14 Apr 2022 20:14:08 +0200
Subject: [PATCH 010/142] better readable

---
 src/material.f90 | 37 ++++++++++++++++++++-----------------
 1 file changed, 20 insertions(+), 17 deletions(-)

diff --git a/src/material.f90 b/src/material.f90
index 40d178540..7264738e5 100644
--- a/src/material.f90
+++ b/src/material.f90
@@ -111,6 +111,10 @@ subroutine parse()
   phases          => config_material%get('phase')
   homogenizations => config_material%get('homogenization')
 
+
+  if (maxval(discretization_materialAt) > materials%length) &
+    call IO_error(155,ext_msg='More materials requested than found in material.yaml')
+
 #if defined (__GFORTRAN__)
   material_name_phase          = getKeys(phases)
   material_name_homogenization = getKeys(homogenizations)
@@ -126,31 +130,20 @@ subroutine parse()
   end do
   homogenization_maxNconstituents = maxval(homogenization_Nconstituents)
 
-  allocate(counterPhase(phases%length),source=0)
-  allocate(counterHomogenization(homogenizations%length),source=0)
-
-  allocate(material_homogenizationID(discretization_Ncells),source=0)
-  allocate(material_homogenizationEntry(discretization_Ncells),source=0)
-
-  allocate(material_phaseID(homogenization_maxNconstituents,discretization_Ncells),source=0)
-  allocate(material_phaseEntry(homogenization_maxNconstituents,discretization_Ncells),source=0)
-
   allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
 
   allocate(material_O_0(materials%length))
   allocate(material_F_i_0(materials%length))
 
+  allocate(temp_ho(materials%length))
+  allocate(temp_ph(materials%length,homogenization_maxNconstituents),source=-1)
+  allocate(temp_v(materials%length,homogenization_maxNconstituents),source=0.0_pReal)
+
+  ! parse YAML structure
   select type(materials)
 
     class is(tList)
 
-      if (maxval(discretization_materialAt) > materials%length) &
-        call IO_error(155,ext_msg='More materials requested than found in material.yaml')
-
-      allocate(temp_ho(materials%length))
-      allocate(temp_ph(materials%length,homogenization_maxNconstituents),source=-1)
-      allocate(temp_v(materials%length,homogenization_maxNconstituents),source=0.0_pReal)
-
       item => materials%first
       do ma = 1, materials%length
         material => item%node
@@ -175,12 +168,21 @@ subroutine parse()
         if (dNeq(sum(temp_v(ma,:)),1.0_pReal,1.e-9_pReal)) call IO_error(153,ext_msg='constituent')
 
         item => item%next
-
       end do
 
   end select
 
 
+  allocate(counterPhase(phases%length),source=0)
+  allocate(counterHomogenization(homogenizations%length),source=0)
+
+  allocate(material_homogenizationID(discretization_Ncells),source=0)
+  allocate(material_homogenizationEntry(discretization_Ncells),source=0)
+
+  allocate(material_phaseID(homogenization_maxNconstituents,discretization_Ncells),source=0)
+  allocate(material_phaseEntry(homogenization_maxNconstituents,discretization_Ncells),source=0)
+
+
   ! build mappings
   do el = 1, discretization_Nelems
 
@@ -212,6 +214,7 @@ subroutine parse()
 
 end subroutine parse
 
+
 #if defined (__GFORTRAN__)
 !--------------------------------------------------------------------------------------------------
 !> @brief %keys() is broken on gfortran

From f11b6f54e55420a75887d4d823c88a075dde2ae1 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 15 Apr 2022 15:35:09 +0200
Subject: [PATCH 011/142] markdown - as for PRIVATE

---
 README    | 13 -------------
 README.md | 15 +++++++++++++++
 2 files changed, 15 insertions(+), 13 deletions(-)
 delete mode 100644 README
 create mode 100644 README.md

diff --git a/README b/README
deleted file mode 100644
index 543de378f..000000000
--- a/README
+++ /dev/null
@@ -1,13 +0,0 @@
-DAMASK - The Düsseldorf Advanced Material Simulation Kit
-Visit damask.mpie.de for installation and usage instructions
-
-CONTACT INFORMATION
-
-Max-Planck-Institut für Eisenforschung GmbH
-Max-Planck-Str. 1
-40237 Düsseldorf
-Germany
-
-damask@mpie.de
-https://damask.mpie.de
-https://git.damask.mpie.de
diff --git a/README.md b/README.md
new file mode 100644
index 000000000..a2178e0ab
--- /dev/null
+++ b/README.md
@@ -0,0 +1,15 @@
+# DAMASK - The Düsseldorf Advanced Material Simulation Kit
+
+Visit [damask.mpie.de](https://damask.mpie.de) for installation and usage instructions
+
+## Contact Information
+
+Max-Planck-Institut für Eisenforschung GmbH
+Max-Planck-Str. 1
+40237 Düsseldorf
+Germany
+
+damask@mpie.de
+https://damask.mpie.de
+https://git.damask.mpie.de
+

From 5f49f38a018971454f4f319aed36ed81a12d1b6b Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 15 Apr 2022 15:40:24 +0200
Subject: [PATCH 012/142] nicely formatted readmes

---
 PRIVATE   |  2 +-
 README.md | 14 +++++++-------
 2 files changed, 8 insertions(+), 8 deletions(-)

diff --git a/PRIVATE b/PRIVATE
index 459326e98..f6a94aeaa 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit 459326e9840c843ade72b04cf28e50889c9779f1
+Subproject commit f6a94aeaaa3a81347821e7a092d43dd04115f5f6
diff --git a/README.md b/README.md
index a2178e0ab..5b5edf677 100644
--- a/README.md
+++ b/README.md
@@ -4,12 +4,12 @@ Visit [damask.mpie.de](https://damask.mpie.de) for installation and usage instru
 
 ## Contact Information
 
-Max-Planck-Institut für Eisenforschung GmbH
-Max-Planck-Str. 1
-40237 Düsseldorf
-Germany
+Max-Planck-Institut für Eisenforschung GmbH  
+Max-Planck-Str. 1  
+40237 Düsseldorf  
+Germany  
 
-damask@mpie.de
-https://damask.mpie.de
-https://git.damask.mpie.de
+damask@mpie.de  
+https://damask.mpie.de  
+https://git.damask.mpie.de  
 

From 51582b80f8882fc9032d90980f94168bec01365e Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 15 Apr 2022 15:48:21 +0200
Subject: [PATCH 013/142] don't fail

windows is unreliable
---
 .github/workflows/Python.yml | 1 +
 1 file changed, 1 insertion(+)

diff --git a/.github/workflows/Python.yml b/.github/workflows/Python.yml
index ca74c0016..3b6bb0df4 100644
--- a/.github/workflows/Python.yml
+++ b/.github/workflows/Python.yml
@@ -11,6 +11,7 @@ jobs:
       matrix:
         python-version: ['3.8', '3.9'] #, '3.10']
         os: [ubuntu-latest, macos-latest, windows-latest]
+      fail-fast: false
 
     steps:
       - uses: actions/checkout@v2

From 5d99b152eec889030486252988723a3d39a56ee5 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Fri, 15 Apr 2022 21:23:03 +0200
Subject: [PATCH 014/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-206-g51582b80f

---
 python/damask/VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/VERSION b/python/damask/VERSION
index 946c163c0..7ce9e687d 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha6-202-g87b5097ff
+v3.0.0-alpha6-206-g51582b80f

From 3cc3229792c82ef496f5bf3c376452a61652584e Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 16 Apr 2022 16:19:33 +0200
Subject: [PATCH 015/142] string new line which is added by libfyaml

---
 src/YAML_parse.f90 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/YAML_parse.f90 b/src/YAML_parse.f90
index 8013089e1..bfce06bc9 100644
--- a/src/YAML_parse.f90
+++ b/src/YAML_parse.f90
@@ -83,7 +83,7 @@ recursive function parse_flow(YAML_flow) result(node)
     s, &                                                                                            ! start position of dictionary or list
     d                                                                                               ! position of key: value separator (':')
 
-  flow_string = trim(adjustl(YAML_flow(:)))
+  flow_string = trim(adjustl(YAML_flow))
   if (len_trim(flow_string) == 0) then
     node => emptyDict
     return
@@ -201,7 +201,7 @@ function to_flow(mixed) result(flow)
   block
     character(len=strlen,kind=c_char), pointer :: s
     call c_f_pointer(str_ptr,s)
-    flow = s
+    flow = s(:len(s)-1)
   end block
 
   call free_C(str_ptr)

From 954a336d92c278227525ee174e25d196f7a328b2 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 16 Apr 2022 16:24:29 +0200
Subject: [PATCH 016/142] Fortran side does not support tags (i.e. 'type
 hints')

---
 src/C_routines.c | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/C_routines.c b/src/C_routines.c
index 3a1db91a0..a25fde688 100644
--- a/src/C_routines.c
+++ b/src/C_routines.c
@@ -88,7 +88,7 @@ void inflate_c(const uLong *s_deflated, const uLong *s_inflated, const Byte defl
 #ifdef FYAML
 void to_flow_c(char **flow, int* length_flow, const char *mixed){
   struct fy_document *fyd = NULL;
-  enum fy_emitter_cfg_flags emit_flags = FYECF_MODE_FLOW_ONELINE | FYECF_STRIP_LABELS | FYECF_STRIP_DOC;
+  enum fy_emitter_cfg_flags emit_flags = FYECF_MODE_FLOW_ONELINE | FYECF_STRIP_LABELS | FYECF_STRIP_TAGS |FYECF_STRIP_DOC;
 
   fyd = fy_document_build_from_string(NULL, mixed, -1);
   if (!fyd) {

From 808ef139aefc56a530a1bcf6451b8035acf5d3b4 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Mon, 18 Apr 2022 13:16:45 +0200
Subject: [PATCH 017/142] avoid code duplication by using assumed rank "(..)"

- lack of modern Fortran interface for HDF5 still requires branching to
  call the same code
- not sure how to handle the read function (assumed rank and intent(out)
  ) does not work together
---
 src/HDF5_utilities.f90 | 137 ++++++++++++++++++++++++++++++++++++++++-
 1 file changed, 136 insertions(+), 1 deletion(-)

diff --git a/src/HDF5_utilities.f90 b/src/HDF5_utilities.f90
index 93de4053b..86807507b 100644
--- a/src/HDF5_utilities.f90
+++ b/src/HDF5_utilities.f90
@@ -48,6 +48,7 @@ module HDF5_utilities
 !> @details for parallel IO, all dimension except for the last need to match
 !--------------------------------------------------------------------------------------------------
   interface HDF5_write
+#if defined(__GFORTRAN__) && __GNUC__<11
     module procedure HDF5_write_real1
     module procedure HDF5_write_real2
     module procedure HDF5_write_real3
@@ -55,7 +56,6 @@ module HDF5_utilities
     module procedure HDF5_write_real5
     module procedure HDF5_write_real6
     module procedure HDF5_write_real7
-
     module procedure HDF5_write_int1
     module procedure HDF5_write_int2
     module procedure HDF5_write_int3
@@ -63,6 +63,10 @@ module HDF5_utilities
     module procedure HDF5_write_int5
     module procedure HDF5_write_int6
     module procedure HDF5_write_int7
+#else
+    module procedure HDF5_write_real
+    module procedure HDF5_write_int
+#endif
   end interface HDF5_write
 
 !--------------------------------------------------------------------------------------------------
@@ -1210,6 +1214,7 @@ subroutine HDF5_read_int7(dataset,loc_id,datasetName,parallel)
 
 end subroutine HDF5_read_int7
 
+#if defined(__GFORTRAN__) && __GNUC__<11
 
 !--------------------------------------------------------------------------------------------------
 !> @brief write dataset of type real with 1 dimension
@@ -1499,6 +1504,71 @@ subroutine HDF5_write_real7(dataset,loc_id,datasetName,parallel)
 
 end subroutine HDF5_write_real7
 
+#else
+
+!--------------------------------------------------------------------------------------------------
+!> @brief write dataset of type real with 1-7 dimension
+!--------------------------------------------------------------------------------------------------
+subroutine HDF5_write_real(dataset,loc_id,datasetName,parallel)
+
+  real(pReal),      intent(in), dimension(..) :: dataset                                            !< data written to file
+  integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
+  character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
+  logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
+
+
+  integer :: hdferr
+  integer(HID_T)   :: dset_id, filespace_id, memspace_id, plist_id
+  integer(HSIZE_T), dimension(rank(dataset)) :: &
+    myStart, &
+    myShape, &                                                                                      !< shape of the dataset (this process)
+    totalShape                                                                                      !< shape of the dataset (all processes)
+
+!---------------------------------------------------------------------------------------------------
+! determine shape of dataset
+  myShape = int(shape(dataset),HSIZE_T)
+  if (any(myShape(1:size(myShape)-1) == 0)) return                                                  !< empty dataset (last dimension can be empty)
+
+  if (present(parallel)) then
+    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
+                          myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
+  else
+    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
+                          myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
+  end if
+
+  if (product(totalShape) /= 0) then
+    select rank(dataset)
+      rank (1)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (2)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (3)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (4)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (5)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (6)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (7)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+    end select
+    if(hdferr < 0) error stop 'HDF5 error'
+  end if
+
+  call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
+
+end subroutine HDF5_write_real
+#endif
+
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Write dataset of type string (scalar).
@@ -1561,6 +1631,7 @@ subroutine HDF5_write_str(dataset,loc_id,datasetName)
 
 end subroutine HDF5_write_str
 
+#if defined(__GFORTRAN__) && __GNUC__<11
 
 !--------------------------------------------------------------------------------------------------
 !> @brief write dataset of type integer with 1 dimension
@@ -1849,6 +1920,70 @@ subroutine HDF5_write_int7(dataset,loc_id,datasetName,parallel)
 
 end subroutine HDF5_write_int7
 
+#else
+
+!--------------------------------------------------------------------------------------------------
+!> @brief write dataset of type integer with 1-7 dimension
+!--------------------------------------------------------------------------------------------------
+subroutine HDF5_write_int(dataset,loc_id,datasetName,parallel)
+
+  integer,          intent(in), dimension(..) :: dataset                                            !< data written to file
+  integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
+  character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
+  logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
+
+
+  integer :: hdferr
+  integer(HID_T)   :: dset_id, filespace_id, memspace_id, plist_id
+  integer(HSIZE_T), dimension(rank(dataset)) :: &
+    myStart, &
+    myShape, &                                                                                      !< shape of the dataset (this process)
+    totalShape                                                                                      !< shape of the dataset (all processes)
+
+!---------------------------------------------------------------------------------------------------
+! determine shape of dataset
+  myShape = int(shape(dataset),HSIZE_T)
+  if (any(myShape(1:size(myShape)-1) == 0)) return                                                  !< empty dataset (last dimension can be empty)
+
+  if (present(parallel)) then
+    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
+  else
+    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
+  end if
+
+  if (product(totalShape) /= 0) then
+    select rank(dataset)
+      rank(1)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(2)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(3)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(4)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(5)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(6)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(7)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+    end select
+    if(hdferr < 0) error stop 'HDF5 error'
+  end if
+
+  call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
+
+end subroutine HDF5_write_int
+#endif
 
 !--------------------------------------------------------------------------------------------------
 !> @brief initialize HDF5 handles, determines global shape and start for parallel read

From b796ccb04a3b2e3e0ffac0f74f31d8c5b2ff1553 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Mon, 18 Apr 2022 13:18:14 +0200
Subject: [PATCH 018/142] DAMASK requires gfortran >= 9

---
 src/rotations.f90 | 8 --------
 1 file changed, 8 deletions(-)

diff --git a/src/rotations.f90 b/src/rotations.f90
index 53f1fe976..7aa81fcab 100644
--- a/src/rotations.f90
+++ b/src/rotations.f90
@@ -658,11 +658,7 @@ function om2ax(om) result(ax)
   else
     call dgeev('N','V',3,om_,3,Wr,Wi,devNull,3,VR,3,work,size(work,1),ierr)
     if (ierr /= 0) error stop 'LAPACK error'
-#if defined(__GFORTRAN__) &&  __GNUC__<9
-    i = maxloc(merge(1,0,cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal)),dim=1)
-#else
     i = findloc(cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal),.true.,dim=1) !find eigenvalue (1,0)
-#endif
     if (i == 0) error stop 'om2ax conversion failed'
     ax(1:3) = VR(1:3,i)
     where (                dNeq0([om(2,3)-om(3,2), om(3,1)-om(1,3), om(1,2)-om(2,1)])) &
@@ -1427,10 +1423,6 @@ subroutine selfTest()
 
   do i = 1, 20
 
-#if defined(__GFORTRAN__) && __GNUC__<9
-    if(i<7) cycle
-#endif
-
     if(i==1) then
       qu = om2qu(math_I3)
     elseif(i==2) then

From 4a93dbec117cbb0092ddc8f33e1a5cbe00097d2b Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Tue, 19 Apr 2022 13:11:40 -0400
Subject: [PATCH 019/142] more descriptive variable names

---
 src/material.f90 | 30 +++++++++++++++---------------
 1 file changed, 15 insertions(+), 15 deletions(-)

diff --git a/src/material.f90 b/src/material.f90
index 7264738e5..2258c40a1 100644
--- a/src/material.f90
+++ b/src/material.f90
@@ -95,9 +95,9 @@ subroutine parse()
   integer, dimension(:), allocatable :: &
     counterPhase, &
     counterHomogenization, &
-    temp_ho
-  integer, dimension(:,:), allocatable :: temp_ph
-  real(pReal), dimension(:,:), allocatable :: temp_v
+    ho_of
+  integer, dimension(:,:), allocatable :: ph_of
+  real(pReal), dimension(:,:), allocatable :: v_of
 
   real(pReal) :: v
   integer :: &
@@ -135,9 +135,9 @@ subroutine parse()
   allocate(material_O_0(materials%length))
   allocate(material_F_i_0(materials%length))
 
-  allocate(temp_ho(materials%length))
-  allocate(temp_ph(materials%length,homogenization_maxNconstituents),source=-1)
-  allocate(temp_v(materials%length,homogenization_maxNconstituents),source=0.0_pReal)
+  allocate(ho_of(materials%length))
+  allocate(ph_of(materials%length,homogenization_maxNconstituents),source=-1)
+  allocate( v_of(materials%length,homogenization_maxNconstituents),source=0.0_pReal)
 
   ! parse YAML structure
   select type(materials)
@@ -147,10 +147,10 @@ subroutine parse()
       item => materials%first
       do ma = 1, materials%length
         material => item%node
-        temp_ho(ma) = homogenizations%getIndex(material%get_asString('homogenization'))
+        ho_of(ma) = homogenizations%getIndex(material%get_asString('homogenization'))
         constituents => material%get('constituents')
 
-        homogenization => homogenizations%get(temp_ho(ma))
+        homogenization => homogenizations%get(ho_of(ma))
         if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
 
         allocate(material_O_0(ma)%data(constituents%length))
@@ -158,14 +158,14 @@ subroutine parse()
 
         do co = 1, constituents%length
           constituent => constituents%get(co)
-          temp_v(ma,co) = constituent%get_asFloat('v')
-          temp_ph(ma,co) = phases%getIndex(constituent%get_asString('phase'))
+           v_of(ma,co) = constituent%get_asFloat('v')
+          ph_of(ma,co) = phases%getIndex(constituent%get_asString('phase'))
 
           call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
           material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
 
         end do
-        if (dNeq(sum(temp_v(ma,:)),1.0_pReal,1.e-9_pReal)) call IO_error(153,ext_msg='constituent')
+        if (dNeq(sum(v_of(ma,:)),1.0_pReal,1.e-9_pReal)) call IO_error(153,ext_msg='constituent')
 
         item => item%next
       end do
@@ -187,7 +187,7 @@ subroutine parse()
   do el = 1, discretization_Nelems
 
     ma = discretization_materialAt(el)
-    ho = temp_ho(ma)
+    ho = ho_of(ma)
 
     do ip = 1, discretization_nIPs
       ce = (el-1)*discretization_nIPs + ip
@@ -196,10 +196,10 @@ subroutine parse()
       material_homogenizationEntry(ce) = counterHomogenization(ho)
     end do
 
-    do co = 1, size(temp_ph(ma,:)>0)
+    do co = 1, size(ph_of(ma,:)>0)
 
-      v = temp_v(ma,co)
-      ph = temp_ph(ma,co)
+      v  =  v_of(ma,co)
+      ph = ph_of(ma,co)
 
       do ip = 1, discretization_nIPs
         ce = (el-1)*discretization_nIPs + ip

From 9e2fcfc9df47b1fb3fdb2a89fdcb5c8c540f3e81 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Wed, 20 Apr 2022 05:24:57 +0200
Subject: [PATCH 020/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-210-ge8c1f8453

---
 python/damask/VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/VERSION b/python/damask/VERSION
index 7ce9e687d..c2c4f8316 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha6-206-g51582b80f
+v3.0.0-alpha6-210-ge8c1f8453

From df3f4d9480524dc84a815f3149354d2c235fd0f5 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Wed, 20 Apr 2022 07:00:02 +0200
Subject: [PATCH 021/142] testing forward/backward FFT

---
 src/grid/spectral_utilities.f90 | 39 ++++++++++++++++++++++++++++++++-
 src/prec.f90                    |  6 ++---
 2 files changed, 41 insertions(+), 4 deletions(-)

diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90
index 525f68d7e..3f7c32668 100644
--- a/src/grid/spectral_utilities.f90
+++ b/src/grid/spectral_utilities.f90
@@ -142,7 +142,7 @@ contains
 !> level chosen.
 !> Initializes FFTW.
 !--------------------------------------------------------------------------------------------------
-subroutine spectral_utilities_init
+subroutine spectral_utilities_init()
 
   PetscErrorCode :: err_PETSc
   integer        :: i, j, k, &
@@ -1146,4 +1146,41 @@ subroutine utilities_saveReferenceStiffness
 
 end subroutine utilities_saveReferenceStiffness
 
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Check correctness of forward-backward transform.
+!--------------------------------------------------------------------------------------------------
+subroutine selfTest()
+
+  real(pReal), allocatable, dimension(:,:,:,:,:) :: tensorField_real_
+  real(pReal), allocatable, dimension(:,:,:,:) :: vectorField_real_
+  real(pReal), allocatable, dimension(:,:,:) :: scalarField_real_
+
+
+  call random_number(tensorField_real)
+  tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  tensorField_real_ = tensorField_real
+  call utilities_FFTtensorForward()
+  call utilities_FFTtensorBackward()
+  tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  if (maxval(abs(tensorField_real_ - tensorField_real))>1.0e-15_pReal) error stop 'tensorField'
+
+  call random_number(vectorField_real)
+  vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  vectorField_real_ = vectorField_real
+  call utilities_FFTvectorForward()
+  call utilities_FFTvectorBackward()
+  vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  if (maxval(abs(vectorField_real_ - vectorField_real))>1.0e-15_pReal) error stop 'vectorField'
+
+  call random_number(scalarField_real)
+  scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  scalarField_real_ = scalarField_real
+  call utilities_FFTscalarForward()
+  call utilities_FFTscalarBackward()
+  scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  if (maxval(abs(scalarField_real_ - scalarField_real))>1.0e-15_pReal) error stop 'scalarField'
+
+end subroutine selfTest
+
 end module spectral_utilities
diff --git a/src/prec.f90 b/src/prec.f90
index d0753790e..73563d4f2 100644
--- a/src/prec.f90
+++ b/src/prec.f90
@@ -48,7 +48,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Report precision and do self test.
 !--------------------------------------------------------------------------------------------------
-subroutine prec_init
+subroutine prec_init()
 
   print'(/,1x,a)', '<<<+-  prec init  -+>>>'
 
@@ -60,7 +60,7 @@ subroutine prec_init
   print'(  a,e10.3)', '   epsilon value:      ',PREAL_EPSILON
   print'(  a,i3)',    '   decimal precision:  ',precision(0.0_pReal)
 
-  call selfTest
+  call selfTest()
 
 end subroutine prec_init
 
@@ -245,7 +245,7 @@ end function prec_bytesToC_INT64_T
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of some prec functions.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest
+subroutine selfTest()
 
   integer, allocatable, dimension(:) :: realloc_lhs_test
   real(pReal),   dimension(1) :: f

From d6f2b99199a770512634544f018d1ed451b0d75d Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Wed, 20 Apr 2022 10:02:55 +0200
Subject: [PATCH 022/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-221-gdff78154a

---
 python/damask/VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/VERSION b/python/damask/VERSION
index c2c4f8316..b96558745 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha6-210-ge8c1f8453
+v3.0.0-alpha6-221-gdff78154a

From d916c7c6b19da5c83af152d81571a42e872845b2 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 21 Apr 2022 17:32:30 +0200
Subject: [PATCH 023/142] small polishing

---
 PRIVATE                | 2 +-
 python/damask/_grid.py | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/PRIVATE b/PRIVATE
index f6a94aeaa..e3d9c0cc3 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit f6a94aeaaa3a81347821e7a092d43dd04115f5f6
+Subproject commit e3d9c0cc3ffa1435003f934a0f0e6c7d969a022a
diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index 6dc9879ce..d4a7ea02f 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -292,7 +292,7 @@ class Grid:
         >>> import damask
         >>> N_grains = 20
         >>> cells = (32,32,32)
-        >>> damask.util.run(f'neper -T -n {N_grains} -tesrsize {cells[0]}:{cells[1]}:{cells[2]} -periodicity "all" -format "vtk"')
+        >>> damask.util.run(f'neper -T -n {N_grains} -tesrsize {cells[0]}:{cells[1]}:{cells[2]} -periodicity all -format vtk')
         >>> damask.Grid.load_Neper(f'n{N_grains}-id1.vtk')
         cells:  32 × 32 × 32
         size:   1.0 × 1.0 × 1.0 m³

From 730bd8ae34a951190ed95805ac653aeb807d54f1 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Thu, 21 Apr 2022 11:50:00 -0400
Subject: [PATCH 024/142] globally defined prefix_inc --> "increment_"

---
 python/damask/_result.py | 11 ++++++-----
 1 file changed, 6 insertions(+), 5 deletions(-)

diff --git a/python/damask/_result.py b/python/damask/_result.py
index fcfb44ecb..893e19197 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -26,6 +26,7 @@ from . import util
 h5py3 = h5py.__version__[0] == '3'
 
 chunk_size = 1024**2//8                                                                             # for compression in HDF5
+prefix_inc = 'increment_'
 
 def _read(dataset):
     """Read a dataset and its metadata into a numpy.ndarray."""
@@ -112,7 +113,7 @@ class Result:
             else:
                 self.add_curl = self.add_divergence = self.add_gradient = None
 
-            r = re.compile(r'increment_([0-9]+)')
+            r = re.compile(rf'{prefix_inc}([0-9]+)')
             self.incs  = sorted([int(m.group(1)) for i in f.keys() for m in (r.match(i),) if m])
             self.times = [round(f[i].attrs['t/s'],12) for i in self.increments]
             if len(self.incs) == 0:
@@ -207,9 +208,9 @@ class Result:
                     [datasets]
 
             if   what == 'increments':
-                choice = [c if isinstance(c,str) and c.startswith('increment_') else
+                choice = [c if isinstance(c,str) and c.startswith(prefix_inc) else
                           self.increments[c] if isinstance(c,int) and c<0 else
-                          f'increment_{c}' for c in choice]
+                          f'{prefix_inc}{c}' for c in choice]
             elif what == 'times':
                 what = 'increments'
                 if choice == ['*']:
@@ -257,7 +258,7 @@ class Result:
             Increment number of all increments within the given bounds.
 
         """
-        s,e = map(lambda x: int(x[10:] if isinstance(x,str) and x.startswith('increment_') else x),
+        s,e = map(lambda x: int(x[10:] if isinstance(x,str) and x.startswith(prefix_inc) else x),
                   (self.incs[ 0] if start is None else start,
                    self.incs[-1] if  end  is None else  end))
         return [i for i in self.incs if s <= i <= e]
@@ -541,7 +542,7 @@ class Result:
 
     @property
     def increments(self):
-        return list(map(lambda i:f'increment_{i}',self.incs))
+        return [f'{prefix_inc}{i}' for i in self.incs]
 
 
     @property

From b5f9d524d7c5199e20599e65b23a4d59c00d801f Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Thu, 21 Apr 2022 15:56:17 -0400
Subject: [PATCH 025/142] optional start,end in times_in_range

---
 python/damask/_result.py | 20 +++++++++-----------
 1 file changed, 9 insertions(+), 11 deletions(-)

diff --git a/python/damask/_result.py b/python/damask/_result.py
index 893e19197..e6de645cd 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -263,28 +263,26 @@ class Result:
                    self.incs[-1] if  end  is None else  end))
         return [i for i in self.incs if s <= i <= e]
 
-    def times_in_range(self,start,end):
+    def times_in_range(self,start=None,end=None):
         """
         Get all increments within a given time range.
 
         Parameters
         ----------
-        start : float
-            Time of start increment.
-        end : float
-            Time of end increment.
+        start : float, optional
+            Time of start increment. Defaults to first.
+        end : float, optional
+            Time of end increment. Defaults to last.
 
         Returns
         -------
         times : list of float
-            Simulation time of all increments within the given bounds.
+            Time of each increment within the given bounds.
 
         """
-        selected = []
-        for i,time in enumerate(self.times):
-            if start <= time <= end:
-                selected.append(self.times[i])
-        return selected
+        s,e = (self.times[ 0] if start is None else start,
+               self.times[-1] if  end  is None else  end)
+        return [t for t in self.times if s <= t <= e]
 
 
     def view(self,*,

From 8e668a565ec500007adabccf06fdad5d4afbf5a1 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Thu, 21 Apr 2022 21:58:03 +0200
Subject: [PATCH 026/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-223-gd916c7c6b

---
 python/damask/VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/VERSION b/python/damask/VERSION
index b96558745..f5c5e0426 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha6-221-gdff78154a
+v3.0.0-alpha6-223-gd916c7c6b

From fa58d69cbb6bed4326b9aa28acf4fcd656f6d2ff Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Thu, 21 Apr 2022 17:29:33 -0400
Subject: [PATCH 027/142] switched "master" property from incs to increments

---
 python/damask/_result.py | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/python/damask/_result.py b/python/damask/_result.py
index e6de645cd..b8e025350 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -114,7 +114,8 @@ class Result:
                 self.add_curl = self.add_divergence = self.add_gradient = None
 
             r = re.compile(rf'{prefix_inc}([0-9]+)')
-            self.incs  = sorted([int(m.group(1)) for i in f.keys() for m in (r.match(i),) if m])
+            self.increments = [f'{prefix_inc}{i}'
+                               for i in sorted([int(m.group(1)) for i in f.keys() for m in (r.match(i),) if m])]
             self.times = [round(f[i].attrs['t/s'],12) for i in self.increments]
             if len(self.incs) == 0:
                 raise ValueError('incomplete DADF5 file')
@@ -539,8 +540,8 @@ class Result:
 
 
     @property
-    def increments(self):
-        return [f'{prefix_inc}{i}' for i in self.incs]
+    def incs(self):
+        return [int(i.split(prefix_inc)[-1]) for i in self.increments]
 
 
     @property

From 197e24ec0ddd09b7cd7d246d10347596705a6e93 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Thu, 21 Apr 2022 18:00:58 -0400
Subject: [PATCH 028/142] pass-through ICs when grid remains unaltered

---
 python/damask/_grid.py | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index 7fc303d16..3a1efab80 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -654,7 +654,7 @@ class Grid:
         origin: 0.0   0.0   0.0 m
         # materials: 2
 
-        Minimal surface of 'Neovius' type. non-default material IDs.
+        Minimal surface of 'Neovius' type with non-default material IDs.
 
         >>> import numpy as np
         >>> import damask
@@ -984,6 +984,7 @@ class Grid:
         return Grid(material = renumbered.reshape(self.cells),
                     size     = self.size,
                     origin   = self.origin,
+                    initial_conditions = self.initial_conditions,
                     comments = self.comments+[util.execution_stamp('Grid','renumber')],
                    )
 
@@ -1015,6 +1016,7 @@ class Grid:
         return Grid(material = material,
                     size     = self.size,
                     origin   = self.origin,
+                    initial_conditions = self.initial_conditions,
                     comments = self.comments+[util.execution_stamp('Grid','substitute')],
                    )
 
@@ -1037,6 +1039,7 @@ class Grid:
         return Grid(material = ma.reshape(self.cells,order='F'),
                     size     = self.size,
                     origin   = self.origin,
+                    initial_conditions = self.initial_conditions,
                     comments = self.comments+[util.execution_stamp('Grid','sort')],
                    )
 
@@ -1104,6 +1107,7 @@ class Grid:
         return Grid(material = material,
                     size     = self.size,
                     origin   = self.origin,
+                    initial_conditions = self.initial_conditions,
                     comments = self.comments+[util.execution_stamp('Grid','clean')],
                    )
 
@@ -1196,6 +1200,7 @@ class Grid:
                                         np.nanmax(self.material)+1 if fill is None else fill),
                     size     = self.size,
                     origin   = self.origin,
+                    initial_conditions = self.initial_conditions,
                     comments = self.comments+[util.execution_stamp('Grid','add_primitive')],
                    )
 
@@ -1258,6 +1263,7 @@ class Grid:
         return Grid(material = np.where(mask, self.material + offset_,self.material),
                     size     = self.size,
                     origin   = self.origin,
+                    initial_conditions = self.initial_conditions,
                     comments = self.comments+[util.execution_stamp('Grid','vicinity_offset')],
                    )
 

From 745f5348cd0bc4c816cfb694cc9c1b7bac9f5302 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 22 Apr 2022 00:01:54 +0200
Subject: [PATCH 029/142] running new tests

---
 src/grid/spectral_utilities.f90 | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90
index 3f7c32668..8e7da7647 100644
--- a/src/grid/spectral_utilities.f90
+++ b/src/grid/spectral_utilities.f90
@@ -350,6 +350,8 @@ subroutine spectral_utilities_init()
     allocate (gamma_hat(3,3,3,3,cells1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
   endif
 
+  call selfTest()
+
 end subroutine spectral_utilities_init
 
 

From 690b2e9c21c2dbcaf8725666a7c6fe51cba116ff Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 22 Apr 2022 07:18:53 +0200
Subject: [PATCH 030/142] tolerances were to strict for certain operations

---
 src/grid/spectral_utilities.f90 | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90
index 8e7da7647..4375ec860 100644
--- a/src/grid/spectral_utilities.f90
+++ b/src/grid/spectral_utilities.f90
@@ -1165,7 +1165,7 @@ subroutine selfTest()
   call utilities_FFTtensorForward()
   call utilities_FFTtensorBackward()
   tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
-  if (maxval(abs(tensorField_real_ - tensorField_real))>1.0e-15_pReal) error stop 'tensorField'
+  if (maxval(abs(tensorField_real_ - tensorField_real))>5.0e-15_pReal) error stop 'tensorField'
 
   call random_number(vectorField_real)
   vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
@@ -1173,7 +1173,7 @@ subroutine selfTest()
   call utilities_FFTvectorForward()
   call utilities_FFTvectorBackward()
   vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
-  if (maxval(abs(vectorField_real_ - vectorField_real))>1.0e-15_pReal) error stop 'vectorField'
+  if (maxval(abs(vectorField_real_ - vectorField_real))>5.0e-15_pReal) error stop 'vectorField'
 
   call random_number(scalarField_real)
   scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
@@ -1181,7 +1181,7 @@ subroutine selfTest()
   call utilities_FFTscalarForward()
   call utilities_FFTscalarBackward()
   scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
-  if (maxval(abs(scalarField_real_ - scalarField_real))>1.0e-15_pReal) error stop 'scalarField'
+  if (maxval(abs(scalarField_real_ - scalarField_real))>5.0e-15_pReal) error stop 'scalarField'
 
 end subroutine selfTest
 

From 1733c121f3c0d1c24abe952d8c1fad70a3e3515a Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Fri, 22 Apr 2022 11:29:47 -0400
Subject: [PATCH 031/142] allow scalar initial_conditions --> on-the-fly
 broadcasting

---
 python/damask/_grid.py | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index 3a1efab80..6a432e7f5 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -3,6 +3,7 @@ import copy
 import warnings
 import multiprocessing as mp
 from functools import partial
+import collections
 import typing
 from typing import Union, Optional, TextIO, List, Sequence, Dict
 from pathlib import Path
@@ -149,11 +150,15 @@ class Grid:
     @property
     def initial_conditions(self) -> Dict[str,np.ndarray]:
         """Fields of initial conditions."""
+        self._ic = dict(zip(self._ic.keys(),
+                        [v if isinstance(v, collections.Sequence) else
+                         np.broadcast_to(v,self.cells) for v in self._ic.values()]))
         return self._ic
 
     @initial_conditions.setter
     def initial_conditions(self,
                            ic: Dict[str,np.ndarray]):
+
         if not isinstance(ic,dict):
             raise TypeError('initial conditions is not a dictionary')
 

From 06fccc6125bb4ecc6aa097aeec723023ad53bc5b Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Fri, 22 Apr 2022 11:30:30 -0400
Subject: [PATCH 032/142] updated test for scalar initial condition

---
 PRIVATE | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/PRIVATE b/PRIVATE
index baf29e653..002586968 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit baf29e6530eb10083642fd02d4ec59a1c6586591
+Subproject commit 0025869684c70a0ea9afe0b181a48124ce4d6a9e

From 5d12ef5b9f0c59ec9203c32b1c6f5c2b70ffdfba Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Fri, 22 Apr 2022 18:07:42 +0200
Subject: [PATCH 033/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-228-g758ad6072

---
 python/damask/VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/VERSION b/python/damask/VERSION
index f5c5e0426..f8dcddc79 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha6-223-gd916c7c6b
+v3.0.0-alpha6-228-g758ad6072

From 1b1eb824c41c78c4fdcc50525a4d4e713b0ccbc9 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 22 Apr 2022 18:26:52 +0200
Subject: [PATCH 034/142] better readable

---
 python/damask/_result.py | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/python/damask/_result.py b/python/damask/_result.py
index 5ad9454e9..b5f08a87d 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -114,10 +114,9 @@ class Result:
                 self.add_curl = self.add_divergence = self.add_gradient = None
 
             r = re.compile(rf'{prefix_inc}([0-9]+)')
-            self.increments = [f'{prefix_inc}{i}'
-                               for i in sorted([int(m.group(1)) for i in f.keys() for m in (r.match(i),) if m])]
+            self.increments = sorted([i for i in f.keys() if r.match(i)],key=util.natural_sort)
             self.times = [round(f[i].attrs['t/s'],12) for i in self.increments]
-            if len(self.incs) == 0:
+            if len(self.increments) == 0:
                 raise ValueError('incomplete DADF5 file')
 
             self.N_materialpoints, self.N_constituents = np.shape(f['cell_to/phase'])

From 61265ff994547ca5b32c37b59e09a5eb8973c175 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Fri, 22 Apr 2022 13:39:23 -0400
Subject: [PATCH 035/142] make mypy happy...

---
 python/damask/_grid.py | 8 +++-----
 1 file changed, 3 insertions(+), 5 deletions(-)

diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index 6a432e7f5..6b5da947c 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -3,7 +3,6 @@ import copy
 import warnings
 import multiprocessing as mp
 from functools import partial
-import collections
 import typing
 from typing import Union, Optional, TextIO, List, Sequence, Dict
 from pathlib import Path
@@ -150,15 +149,14 @@ class Grid:
     @property
     def initial_conditions(self) -> Dict[str,np.ndarray]:
         """Fields of initial conditions."""
-        self._ic = dict(zip(self._ic.keys(),
-                        [v if isinstance(v, collections.Sequence) else
-                         np.broadcast_to(v,self.cells) for v in self._ic.values()]))
+        self._ic = dict(zip(self._ic.keys(),                                    # type: ignore
+                        [v if isinstance(v,np.ndarray) else
+                         np.broadcast_to(v,self.cells) for v in self._ic.values()])) # type: ignore
         return self._ic
 
     @initial_conditions.setter
     def initial_conditions(self,
                            ic: Dict[str,np.ndarray]):
-
         if not isinstance(ic,dict):
             raise TypeError('initial conditions is not a dictionary')
 

From 6ec543d08603b3c47fa681b73fa534e8bcf9ca8a Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Fri, 22 Apr 2022 14:27:03 -0400
Subject: [PATCH 036/142] merge development

---
 .github/workflows/Fortran.yml                 |   2 +-
 .github/workflows/Python.yml                  |  12 +-
 CMakeLists.txt                                |  30 +++-
 README                                        |  13 --
 README.md                                     |  15 ++
 .../2020/Marc_tools/include_linux64.patch     |   2 +-
 .../2021.2/Marc_tools/include_linux64.patch   |   2 +-
 .../2021.3.1/Marc_tools/include_linux64.patch |   2 +-
 python/damask/VERSION                         |   2 +-
 python/damask/_colormap.py                    |   8 +-
 python/damask/_config.py                      |  11 +-
 python/damask/_grid.py                        |   8 +-
 python/damask/_result.py                      |   8 +-
 python/damask/_table.py                       |   9 +-
 python/damask/grid_filters.py                 |   8 +-
 python/damask/util.py                         |  27 +++-
 python/tests/test_ConfigMaterial.py           |   2 +
 python/tests/test_Grid.py                     |   3 +
 python/tests/test_Result.py                   |   2 +-
 python/tests/test_VTK.py                      |   2 +
 python/tests/test_util.py                     |  29 ++--
 src/C_routines.c                              |  29 +++-
 src/DAMASK_interface.f90                      |   2 +-
 src/HDF5_utilities.f90                        | 137 +++++++++++++++++-
 src/IO.f90                                    |   4 +-
 src/VTI.f90                                   |   7 +-
 src/YAML_parse.f90                            |  80 ++++++++--
 src/YAML_types.f90                            |  19 ++-
 src/grid/spectral_utilities.f90               |  41 +++++-
 src/material.f90                              | 112 +++++++-------
 src/mesh/discretization_mesh.f90              |   4 +
 src/prec.f90                                  |   6 +-
 src/rotations.f90                             |   8 -
 src/system_routines.f90                       |  80 +++++-----
 34 files changed, 521 insertions(+), 205 deletions(-)
 delete mode 100644 README
 create mode 100644 README.md

diff --git a/.github/workflows/Fortran.yml b/.github/workflows/Fortran.yml
index 5cc241e00..d93cdd27f 100644
--- a/.github/workflows/Fortran.yml
+++ b/.github/workflows/Fortran.yml
@@ -2,7 +2,7 @@ name: Grid and Mesh Solver
 on: [push]
 
 env:
-  PETSC_VERSION: '3.16.2'
+  PETSC_VERSION: '3.17.0'
   HOMEBREW_NO_ANALYTICS: 'ON'     # Make Homebrew installation a little quicker
   HOMEBREW_NO_AUTO_UPDATE: 'ON'
   HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
diff --git a/.github/workflows/Python.yml b/.github/workflows/Python.yml
index b3d714f92..3b6bb0df4 100644
--- a/.github/workflows/Python.yml
+++ b/.github/workflows/Python.yml
@@ -10,7 +10,8 @@ jobs:
     strategy:
       matrix:
         python-version: ['3.8', '3.9'] #, '3.10']
-        os: [ubuntu-latest, macos-latest]
+        os: [ubuntu-latest, macos-latest, windows-latest]
+      fail-fast: false
 
     steps:
       - uses: actions/checkout@v2
@@ -25,11 +26,18 @@ jobs:
           python -m pip install --upgrade pip
           pip install pytest pandas scipy h5py vtk matplotlib pyyaml
 
-      - name: Install and run unit tests
+      - name: Install and run unit tests (Unix)
+        if: runner.os != 'Windows'
         run: |
           python -m pip install ./python --no-deps -vv --use-feature=in-tree-build
           COLUMNS=256 pytest python
 
+      - name: Install and run unit tests (Windows)
+        if: runner.os == 'Windows'
+        run: |
+          python -m pip install ./python --no-deps -vv --use-feature=in-tree-build
+          pytest python -k 'not XDMF'
+
   apt:
 
     runs-on: ubuntu-latest
diff --git a/CMakeLists.txt b/CMakeLists.txt
index b4c405319..6b341dbbe 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -9,8 +9,10 @@ endif()
 
 # Dummy project to determine compiler names and version
 project(Prerequisites LANGUAGES)
-set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig")
-pkg_check_modules(PETSC REQUIRED PETSc>=3.12.0 PETSc<3.17.0)
+set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig:$ENV{PKG_CONFIG_PATH}")
+pkg_check_modules(PETSC_MIN REQUIRED PETSc>=3.12.0 QUIET) #CMake does not support version range
+pkg_check_modules(PETSC REQUIRED PETSc<3.18.0)
+
 pkg_get_variable(CMAKE_Fortran_COMPILER PETSc fcompiler)
 pkg_get_variable(CMAKE_C_COMPILER PETSc ccompiler)
 
@@ -25,6 +27,13 @@ else()
 endif()
 add_definitions("-D${DAMASK_SOLVER}")
 
+# EXPERIMENTAL: This might help to detect HDF5 and FFTW3 in the future if PETSc is not aware of them
+set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/externalpackages:$ENV{PKG_CONFIG_PATH}")
+pkg_check_modules(HDF5 hdf5)
+pkg_check_modules(FFTW3 fftw3)
+pkg_check_modules(fYAML libfyaml)
+pkg_check_modules(zlib zlib)
+
 file(STRINGS ${PROJECT_SOURCE_DIR}/VERSION DAMASK_VERSION)
 
 message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
@@ -32,6 +41,9 @@ message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
 add_definitions(-DPETSC)
 add_definitions(-DDAMASKVERSION="${DAMASK_VERSION}")
 add_definitions(-DCMAKE_SYSTEM="${CMAKE_SYSTEM}")
+if(PETSC_VERSION VERSION_GREATER_EQUAL 3.17.0)
+   add_definitions("-DCHKERRQ=PetscCall")
+endif()
 
 if(CMAKE_BUILD_TYPE STREQUAL "")
     set(CMAKE_BUILD_TYPE "RELEASE")
@@ -104,8 +116,18 @@ if(CMAKE_BUILD_TYPE STREQUAL "DEBUG")
     set(CMAKE_Fortran_LINK_EXECUTABLE           "${CMAKE_Fortran_LINK_EXECUTABLE} ${DEBUG_FLAGS}")
 endif()
 
-set(CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}   "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${PETSC_INCLUDES} ${BUILDCMD_POST}")
-set(CMAKE_Fortran_LINK_EXECUTABLE             "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> -L${PETSC_LIBRARY_DIRS} -lpetsc ${PETSC_EXTERNAL_LIB} -lz ${BUILDCMD_POST}")
+set(CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}} ${PETSC_INCLUDES} ${BUILDCMD_POST}")
+
+set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} <OBJECTS> -o <TARGET> <LINK_LIBRARIES> -L${PETSC_LIBRARY_DIRS} -lpetsc ${PETSC_EXTERNAL_LIB} -lz")
+
+if(fYAML_FOUND STREQUAL "1")
+    set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} -L${fYAML_LIBRARY_DIRS} -l${fYAML_LIBRARIES}")
+    add_definitions(-DFYAML)
+    pkg_get_variable(fYAML_INCLUDE_DIR libfyaml includedir) # fYAML_INCLUDE_DIRS and fYAML_CFLAGS are not working
+    set(CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE} "${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}} -I${fYAML_INCLUDE_DIR}")
+endif()
+
+set(CMAKE_Fortran_LINK_EXECUTABLE "${CMAKE_Fortran_LINK_EXECUTABLE} ${BUILDCMD_POST}")
 
 message("Fortran Compiler Flags:\n${CMAKE_Fortran_FLAGS_${CMAKE_BUILD_TYPE}}\n")
 message("C Compiler Flags:\n${CMAKE_C_FLAGS_${CMAKE_BUILD_TYPE}}\n")
diff --git a/README b/README
deleted file mode 100644
index 543de378f..000000000
--- a/README
+++ /dev/null
@@ -1,13 +0,0 @@
-DAMASK - The Düsseldorf Advanced Material Simulation Kit
-Visit damask.mpie.de for installation and usage instructions
-
-CONTACT INFORMATION
-
-Max-Planck-Institut für Eisenforschung GmbH
-Max-Planck-Str. 1
-40237 Düsseldorf
-Germany
-
-damask@mpie.de
-https://damask.mpie.de
-https://git.damask.mpie.de
diff --git a/README.md b/README.md
new file mode 100644
index 000000000..5b5edf677
--- /dev/null
+++ b/README.md
@@ -0,0 +1,15 @@
+# DAMASK - The Düsseldorf Advanced Material Simulation Kit
+
+Visit [damask.mpie.de](https://damask.mpie.de) for installation and usage instructions
+
+## Contact Information
+
+Max-Planck-Institut für Eisenforschung GmbH  
+Max-Planck-Str. 1  
+40237 Düsseldorf  
+Germany  
+
+damask@mpie.de  
+https://damask.mpie.de  
+https://git.damask.mpie.de  
+
diff --git a/install/MarcMentat/2020/Marc_tools/include_linux64.patch b/install/MarcMentat/2020/Marc_tools/include_linux64.patch
index 9849584fa..133ca07cb 100644
--- a/install/MarcMentat/2020/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2020/Marc_tools/include_linux64.patch
@@ -8,7 +8,7 @@
 +# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
 +H5FC="$(h5fc -shlib -show)"
 +HDF5_LIB=${H5FC//ifort/}
-+FCOMP="$H5FC -DDAMASK_HDF5"
++FCOMP="$H5FC"
  
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
diff --git a/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch b/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
index 5ff02dae6..452618457 100644
--- a/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
@@ -8,7 +8,7 @@
 +# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
 +H5FC="$(h5fc -shlib -show)"
 +HDF5_LIB=${H5FC//ifort/}
-+FCOMP="$H5FC -DDAMASK_HDF5"
++FCOMP="$H5FC"
  
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
diff --git a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
index e1cc543c6..4adec9db1 100644
--- a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
@@ -7,7 +7,7 @@
 +# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
 +H5FC="$(h5fc -shlib -show)"
 +HDF5_LIB=${H5FC//ifort/}
-+FCOMP="$H5FC -DDAMASK_HDF5"
++FCOMP="$H5FC"
 +
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
diff --git a/python/damask/VERSION b/python/damask/VERSION
index dcf64603b..f8dcddc79 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha6-170-gfab34d5c3
+v3.0.0-alpha6-228-g758ad6072
diff --git a/python/damask/_colormap.py b/python/damask/_colormap.py
index b4d184786..5253e0acb 100644
--- a/python/damask/_colormap.py
+++ b/python/damask/_colormap.py
@@ -2,7 +2,6 @@ import os
 import json
 import functools
 import colorsys
-from pathlib import Path
 from typing import Union, TextIO
 
 import numpy as np
@@ -325,12 +324,7 @@ class Colormap(mpl.colors.ListedColormap):
             File handle with write access.
 
         """
-        if fname is None:
-            return open(self.name.replace(' ','_')+suffix, 'w', newline='\n')
-        elif isinstance(fname, (str, Path)):
-            return open(Path(fname).expanduser(), 'w', newline='\n')
-        else:
-            return fname
+        return util.open_text(self.name.replace(' ','_')+suffix if fname is None else fname, 'w')
 
 
     def save_paraview(self,
diff --git a/python/damask/_config.py b/python/damask/_config.py
index 7adcee9df..6dd6a8328 100644
--- a/python/damask/_config.py
+++ b/python/damask/_config.py
@@ -2,7 +2,6 @@ import copy
 from io import StringIO
 from collections.abc import Iterable
 import abc
-from pathlib import Path
 from typing import Union, Dict, Any, Type, TypeVar
 
 import numpy as np
@@ -10,6 +9,7 @@ import yaml
 
 from ._typehints import FileHandle
 from . import Rotation
+from . import util
 
 MyType = TypeVar('MyType', bound='Config')
 
@@ -144,10 +144,7 @@ class Config(dict):
             Configuration from file.
 
         """
-        fhandle = open(Path(fname).expanduser()) if isinstance(fname, (str, Path)) else \
-                  fname
-
-        return cls(yaml.safe_load(fhandle))
+        return cls(yaml.safe_load(util.open_text(fname)))
 
     def save(self,
              fname: FileHandle,
@@ -163,9 +160,6 @@ class Config(dict):
             Keyword arguments parsed to yaml.dump.
 
         """
-        fhandle = open(Path(fname).expanduser(),'w',newline='\n') if isinstance(fname, (str, Path)) else \
-                  fname
-
         if 'width' not in kwargs:
             kwargs['width'] = 256
         if 'default_flow_style' not in kwargs:
@@ -173,6 +167,7 @@ class Config(dict):
         if 'sort_keys' not in kwargs:
             kwargs['sort_keys'] = False
 
+        fhandle = util.open_text(fname,'w')
         try:
             fhandle.write(yaml.dump(self,Dumper=NiceDumper,**kwargs))
         except TypeError:                                                                           # compatibility with old pyyaml
diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index 6b5da947c..471ba36bd 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -314,7 +314,7 @@ class Grid:
         >>> import damask
         >>> N_grains = 20
         >>> cells = (32,32,32)
-        >>> damask.util.run(f'neper -T -n {N_grains} -tesrsize {cells[0]}:{cells[1]}:{cells[2]} -periodicity "all" -format "vtk"')
+        >>> damask.util.run(f'neper -T -n {N_grains} -tesrsize {cells[0]}:{cells[1]}:{cells[2]} -periodicity all -format vtk')
         >>> damask.Grid.load_Neper(f'n{N_grains}-id1.vtk')
         cells:  32 × 32 × 32
         size:   1.0 × 1.0 × 1.0 m³
@@ -786,8 +786,8 @@ class Grid:
         # materials: 1
 
         """
-        offset_ = np.array(offset,int) if offset is not None else np.zeros(3,int)
-        cells_ = np.array(cells,int) if cells is not None else self.cells
+        offset_ = np.array(offset,np.int64) if offset is not None else np.zeros(3,np.int64)
+        cells_ = np.array(cells,np.int64) if cells is not None else self.cells
 
         canvas = np.full(cells_,np.nanmax(self.material) + 1 if fill is None else fill,self.material.dtype)
 
@@ -829,7 +829,7 @@ class Grid:
 
         >>> import numpy as np
         >>> import damask
-        >>> g = damask.Grid(np.zeros([32]*3,int), np.ones(3)*1e-4)
+        >>> g = damask.Grid(np.zeros([32]*3,int),np.ones(3)*1e-4)
         >>> g.mirror('xy',True)
         cells : 64 x 64 x 32
         size  : 0.0002 x 0.0002 x 0.0001 m³
diff --git a/python/damask/_result.py b/python/damask/_result.py
index 227685b59..9195d2dd1 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -1151,14 +1151,14 @@ class Result:
 
         >>> import damask
         >>> r = damask.Result('my_file.hdf5')
-        >>> r.strain(t='U',m=0.5)
+        >>> r.add_strain(t='U',m=0.5)
 
         Add the plastic Euler-Almansi strain based on the
         plastic deformation gradient 'F_p':
 
         >>> import damask
         >>> r = damask.Result('my_file.hdf5')
-        >>> r.strain('F_p','V',-1)
+        >>> r.add_strain('F_p','V',-1)
 
         """
         self._add_generic_pointwise(self._add_strain,{'F':F},{'t':t,'m':m})
@@ -1538,7 +1538,7 @@ class Result:
                                                                                                         np.prod(shape))}
                                 data_items[-1].text = f'{os.path.split(self.fname)[1]}:{name}'
 
-        with open(self.fname.with_suffix('.xdmf').name,'w',newline='\n') as f:
+        with util.open_text(self.fname.with_suffix('.xdmf').name,'w') as f:
             f.write(xml.dom.minidom.parseString(ET.tostring(xdmf).decode()).toprettyxml())
 
 
@@ -1803,7 +1803,7 @@ class Result:
             if type(obj) == h5py.Dataset and  _match(output,[name]):
                 d = obj.attrs['description'] if h5py3 else obj.attrs['description'].decode()
                 if not Path(name).exists() or overwrite:
-                    with open(name,'w') as f_out: f_out.write(obj[0].decode())
+                    with util.open_text(name,'w') as f_out: f_out.write(obj[0].decode())
                     print(f'Exported {d} to "{name}".')
                 else:
                     print(f'"{name}" exists, {d} not exported.')
diff --git a/python/damask/_table.py b/python/damask/_table.py
index 55342bd32..841842fc0 100644
--- a/python/damask/_table.py
+++ b/python/damask/_table.py
@@ -1,6 +1,5 @@
 import re
 import copy
-from pathlib import Path
 from typing import Union, Tuple, List
 
 import pandas as pd
@@ -260,7 +259,7 @@ class Table:
             Table data from file.
 
         """
-        f = open(Path(fname).expanduser()) if isinstance(fname, (str, Path)) else fname
+        f = util.open_text(fname)
         f.seek(0)
 
         comments = []
@@ -312,7 +311,7 @@ class Table:
             Table data from file.
 
         """
-        f = open(fname) if isinstance(fname, (str, Path)) else fname
+        f = util.open_text(fname)
         f.seek(0)
 
         content = f.readlines()
@@ -594,7 +593,7 @@ class Table:
                     labels += [f'{util.srepr(self.shapes[l],"x")}:{i+1}_{l}' \
                               for i in range(np.prod(self.shapes[l]))]
 
-        f = open(Path(fname).expanduser(),'w',newline='\n') if isinstance(fname, (str, Path)) else fname
+        f = util.open_text(fname,'w')
 
         f.write('\n'.join([f'# {c}' for c in self.comments] + [' '.join(labels)])+('\n' if labels else ''))
-        self.data.to_csv(f,sep=' ',na_rep='nan',index=False,header=False)
+        self.data.to_csv(f,sep=' ',na_rep='nan',index=False,header=False,line_terminator='\n')
diff --git a/python/damask/grid_filters.py b/python/damask/grid_filters.py
index b6b907699..747fc629d 100644
--- a/python/damask/grid_filters.py
+++ b/python/damask/grid_filters.py
@@ -159,8 +159,8 @@ def coordinates0_point(cells: _IntSequence,
 
     """
     size_ = _np.array(size,float)
-    start = origin         + size_/_np.array(cells,int)*.5
-    end   = origin + size_ - size_/_np.array(cells,int)*.5
+    start = origin         + size_/_np.array(cells,_np.int64)*.5
+    end   = origin + size_ - size_/_np.array(cells,_np.int64)*.5
 
     return _np.stack(_np.meshgrid(_np.linspace(start[0],end[0],cells[0]),
                                   _np.linspace(start[1],end[1],cells[1]),
@@ -290,7 +290,7 @@ def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
     coords    = [_np.unique(coordinates0[:,i]) for i in range(3)]
     mincorner = _np.array(list(map(min,coords)))
     maxcorner = _np.array(list(map(max,coords)))
-    cells     = _np.array(list(map(len,coords)),int)
+    cells     = _np.array(list(map(len,coords)),_np.int64)
     size      = cells/_np.maximum(cells-1,1) * (maxcorner-mincorner)
     delta     = size/cells
     origin    = mincorner - delta*.5
@@ -455,7 +455,7 @@ def cellsSizeOrigin_coordinates0_node(coordinates0: _np.ndarray,
     coords    = [_np.unique(coordinates0[:,i]) for i in range(3)]
     mincorner = _np.array(list(map(min,coords)))
     maxcorner = _np.array(list(map(max,coords)))
-    cells     = _np.array(list(map(len,coords)),int) - 1
+    cells     = _np.array(list(map(len,coords)),_np.int64) - 1
     size      = maxcorner-mincorner
     origin    = mincorner
 
diff --git a/python/damask/util.py b/python/damask/util.py
index a18fe9503..1ab58e8b6 100644
--- a/python/damask/util.py
+++ b/python/damask/util.py
@@ -10,20 +10,21 @@ import signal
 import fractions
 from collections import abc
 from functools import reduce, partial
-from typing import Callable, Union, Iterable, Sequence, Dict, List, Tuple, Literal, Any, Collection
+from typing import Callable, Union, Iterable, Sequence, Dict, List, Tuple, Literal, Any, Collection, TextIO
 from pathlib import Path
 
 import numpy as np
 import h5py
 
 from . import version
-from ._typehints import FloatSequence, NumpyRngSeed, IntCollection
+from ._typehints import FloatSequence, NumpyRngSeed, IntCollection, FileHandle
 
 # limit visibility
 __all__=[
          'srepr',
          'emph', 'deemph', 'warn', 'strikeout',
          'run',
+         'open_text',
          'natural_sort',
          'show_progress',
          'scale_to_coprime',
@@ -206,7 +207,25 @@ def run(cmd: str,
     return stdout, stderr
 
 
-execute = run
+def open_text(fname: FileHandle,
+              mode: Literal['r','w'] = 'r') -> TextIO:
+    """
+    Open a text file.
+
+    Parameters
+    ----------
+    fname : file, str, or pathlib.Path
+        Name or handle of file.
+    mode: {'r','w'}, optional
+        Access mode: 'r'ead or 'w'rite, defaults to 'r'.
+
+    Returns
+    -------
+    f : file handle
+
+    """
+    return fname if not isinstance(fname, (str,Path)) else \
+           open(Path(fname).expanduser(),mode,newline=('\n' if mode == 'w' else None))
 
 
 def natural_sort(key: str) -> List[Union[int, str]]:
@@ -431,7 +450,7 @@ def hybrid_IA(dist: np.ndarray,
 
     scale_,scale,inc_factor = (0.0,float(N_opt_samples),1.0)
     while (not np.isclose(scale, scale_)) and (N_inv_samples != N_opt_samples):
-        repeats = np.rint(scale*dist).astype(int)
+        repeats = np.rint(scale*dist).astype(np.int64)
         N_inv_samples = np.sum(repeats)
         scale_,scale,inc_factor = (scale,scale+inc_factor*0.5*(scale - scale_), inc_factor*2.0) \
                                    if N_inv_samples < N_opt_samples else \
diff --git a/python/tests/test_ConfigMaterial.py b/python/tests/test_ConfigMaterial.py
index ea6beae13..d3ea986c5 100644
--- a/python/tests/test_ConfigMaterial.py
+++ b/python/tests/test_ConfigMaterial.py
@@ -1,3 +1,4 @@
+import sys
 import os
 import pytest
 import numpy as np
@@ -41,6 +42,7 @@ class TestConfigMaterial:
         material_config['material'][0]['constituents'][0]['O']=[0,0,0,0]
         assert not material_config.is_valid
 
+    @pytest.mark.xfail(sys.platform == 'win32', reason='utf8 "not equal" might cause trouble')
     def test_invalid_fraction(self,ref_path):
         material_config = ConfigMaterial.load(ref_path/'material.yaml')
         material_config['material'][0]['constituents'][0]['v']=.9
diff --git a/python/tests/test_Grid.py b/python/tests/test_Grid.py
index eedf05ae6..9fb2f310c 100644
--- a/python/tests/test_Grid.py
+++ b/python/tests/test_Grid.py
@@ -1,3 +1,5 @@
+import sys
+
 import pytest
 import numpy as np
 import vtk
@@ -47,6 +49,7 @@ class TestGrid:
 
 
     @pytest.mark.parametrize('cmap',[Colormap.from_predefined('stress'),'viridis'])
+    @pytest.mark.skipif(sys.platform == 'win32', reason='DISPLAY has no effect on windows')
     def test_show(sef,default,cmap,monkeypatch):
         monkeypatch.delenv('DISPLAY',raising=False)
         default.show(cmap)
diff --git a/python/tests/test_Result.py b/python/tests/test_Result.py
index 9124cff99..9cc8f5643 100644
--- a/python/tests/test_Result.py
+++ b/python/tests/test_Result.py
@@ -108,7 +108,7 @@ class TestResult:
         assert np.allclose(in_memory,in_file)
 
     @pytest.mark.parametrize('mode',
-        ['direct',pytest.param('function',marks=pytest.mark.xfail(sys.platform=='darwin',reason='n/a'))])
+        ['direct',pytest.param('function',marks=pytest.mark.xfail(sys.platform in ['darwin','win32'], reason='n/a'))])
     def test_add_calculation(self,default,tmp_path,mode):
 
         if mode == 'direct':
diff --git a/python/tests/test_VTK.py b/python/tests/test_VTK.py
index 44226bf44..b0a7ef4c5 100644
--- a/python/tests/test_VTK.py
+++ b/python/tests/test_VTK.py
@@ -2,6 +2,7 @@ import os
 import filecmp
 import time
 import string
+import sys
 
 import pytest
 import numpy as np
@@ -31,6 +32,7 @@ class TestVTK:
         print('patched damask.util.execution_stamp')
 
     @pytest.mark.parametrize('cmap',[Colormap.from_predefined('cividis'),'strain'])
+    @pytest.mark.skipif(sys.platform == 'win32', reason='DISPLAY has no effect on windows')
     def test_show(sef,default,cmap,monkeypatch):
         monkeypatch.delenv('DISPLAY',raising=False)
         default.show(colormap=cmap)
diff --git a/python/tests/test_util.py b/python/tests/test_util.py
index 671654ee0..80786249a 100644
--- a/python/tests/test_util.py
+++ b/python/tests/test_util.py
@@ -1,5 +1,5 @@
+import sys
 import random
-import os
 
 import pytest
 import numpy as np
@@ -11,17 +11,20 @@ from damask import util
 
 class TestUtil:
 
-    def test_execute_direct(self):
-        out,err = util.execute('echo test')
+    @pytest.mark.xfail(sys.platform == 'win32', reason='echo is not a Windows command')
+    def test_run_direct(self):
+        out,err = util.run('echo test')
         assert out=='test\n' and err==''
 
-    def test_execute_env(self):
-        out,err = util.execute('sh -c "echo $test_for_execute"',env={'test_for_execute':'test'})
+    @pytest.mark.xfail(sys.platform == 'win32', reason='echo is not a Windows command')
+    def test_run_env(self):
+        out,err = util.run('sh -c "echo $test_for_execute"',env={'test_for_execute':'test'})
         assert out=='test\n' and err==''
 
-    def test_execute_runtime_error(self):
+    @pytest.mark.xfail(sys.platform == 'win32', reason='false is not a Windows command')
+    def test_run_runtime_error(self):
         with pytest.raises(RuntimeError):
-            util.execute('false')
+            util.run('false')
 
     @pytest.mark.parametrize('input,output',
                             [
@@ -125,9 +128,9 @@ class TestUtil:
     def test_D3D_base_group(self,tmp_path,complete):
         base_group = ''.join(random.choices('DAMASK', k=10))
         with h5py.File(tmp_path/'base_group.dream3d','w') as f:
-            f.create_group(os.path.join(base_group,'_SIMPL_GEOMETRY'))
+            f.create_group('/'.join((base_group,'_SIMPL_GEOMETRY')))
             if complete:
-                f[os.path.join(base_group,'_SIMPL_GEOMETRY')].create_dataset('SPACING',data=np.ones(3))
+                f['/'.join((base_group,'_SIMPL_GEOMETRY'))].create_dataset('SPACING',data=np.ones(3))
 
         if complete:
             assert base_group == util.DREAM3D_base_group(tmp_path/'base_group.dream3d')
@@ -141,12 +144,12 @@ class TestUtil:
         cell_data_group = ''.join(random.choices('KULeuven', k=10))
         cells = np.random.randint(1,50,3)
         with h5py.File(tmp_path/'cell_data_group.dream3d','w') as f:
-            f.create_group(os.path.join(base_group,'_SIMPL_GEOMETRY'))
-            f[os.path.join(base_group,'_SIMPL_GEOMETRY')].create_dataset('SPACING',data=np.ones(3))
-            f[os.path.join(base_group,'_SIMPL_GEOMETRY')].create_dataset('DIMENSIONS',data=cells[::-1])
+            f.create_group('/'.join((base_group,'_SIMPL_GEOMETRY')))
+            f['/'.join((base_group,'_SIMPL_GEOMETRY'))].create_dataset('SPACING',data=np.ones(3))
+            f['/'.join((base_group,'_SIMPL_GEOMETRY'))].create_dataset('DIMENSIONS',data=cells[::-1])
             f[base_group].create_group(cell_data_group)
             if complete:
-                f[os.path.join(base_group,cell_data_group)].create_dataset('data',shape=np.append(cells,1))
+                f['/'.join((base_group,cell_data_group))].create_dataset('data',shape=np.append(cells,1))
 
         if complete:
             assert cell_data_group == util.DREAM3D_cell_data_group(tmp_path/'cell_data_group.dream3d')
diff --git a/src/C_routines.c b/src/C_routines.c
index 3d62a87c2..a25fde688 100644
--- a/src/C_routines.c
+++ b/src/C_routines.c
@@ -7,7 +7,11 @@
 #include <pwd.h>
 #include <sys/types.h>
 #include <sys/stat.h>
-#include "zlib.h"
+#include <zlib.h>
+
+#ifdef FYAML
+#include <libfyaml.h>
+#endif
 
 #define PATHLEN 4096
 #define STRLEN   256
@@ -80,3 +84,26 @@ void inflate_c(const uLong *s_deflated, const uLong *s_inflated, const Byte defl
     }
   }
 }
+
+#ifdef FYAML
+void to_flow_c(char **flow, int* length_flow, const char *mixed){
+  struct fy_document *fyd = NULL;
+  enum fy_emitter_cfg_flags emit_flags = FYECF_MODE_FLOW_ONELINE | FYECF_STRIP_LABELS | FYECF_STRIP_TAGS |FYECF_STRIP_DOC;
+
+  fyd = fy_document_build_from_string(NULL, mixed, -1);
+  if (!fyd) {
+    *length_flow = -1;
+    return;
+  }
+  int err = fy_document_resolve(fyd);
+  if (err) {
+    *length_flow = -1;
+    return;
+  }
+
+  *flow = fy_emit_document_to_string(fyd,emit_flags);
+  *length_flow = strlen(*flow);
+
+  fy_document_destroy(fyd);
+}
+#endif
diff --git a/src/DAMASK_interface.f90 b/src/DAMASK_interface.f90
index e958c8a29..1a6bb3ee6 100644
--- a/src/DAMASK_interface.f90
+++ b/src/DAMASK_interface.f90
@@ -11,7 +11,7 @@
 !--------------------------------------------------------------------------------------------------
 #define PETSC_MAJOR 3
 #define PETSC_MINOR_MIN 12
-#define PETSC_MINOR_MAX 16
+#define PETSC_MINOR_MAX 17
 
 module DAMASK_interface
   use, intrinsic :: ISO_fortran_env
diff --git a/src/HDF5_utilities.f90 b/src/HDF5_utilities.f90
index 93de4053b..86807507b 100644
--- a/src/HDF5_utilities.f90
+++ b/src/HDF5_utilities.f90
@@ -48,6 +48,7 @@ module HDF5_utilities
 !> @details for parallel IO, all dimension except for the last need to match
 !--------------------------------------------------------------------------------------------------
   interface HDF5_write
+#if defined(__GFORTRAN__) && __GNUC__<11
     module procedure HDF5_write_real1
     module procedure HDF5_write_real2
     module procedure HDF5_write_real3
@@ -55,7 +56,6 @@ module HDF5_utilities
     module procedure HDF5_write_real5
     module procedure HDF5_write_real6
     module procedure HDF5_write_real7
-
     module procedure HDF5_write_int1
     module procedure HDF5_write_int2
     module procedure HDF5_write_int3
@@ -63,6 +63,10 @@ module HDF5_utilities
     module procedure HDF5_write_int5
     module procedure HDF5_write_int6
     module procedure HDF5_write_int7
+#else
+    module procedure HDF5_write_real
+    module procedure HDF5_write_int
+#endif
   end interface HDF5_write
 
 !--------------------------------------------------------------------------------------------------
@@ -1210,6 +1214,7 @@ subroutine HDF5_read_int7(dataset,loc_id,datasetName,parallel)
 
 end subroutine HDF5_read_int7
 
+#if defined(__GFORTRAN__) && __GNUC__<11
 
 !--------------------------------------------------------------------------------------------------
 !> @brief write dataset of type real with 1 dimension
@@ -1499,6 +1504,71 @@ subroutine HDF5_write_real7(dataset,loc_id,datasetName,parallel)
 
 end subroutine HDF5_write_real7
 
+#else
+
+!--------------------------------------------------------------------------------------------------
+!> @brief write dataset of type real with 1-7 dimension
+!--------------------------------------------------------------------------------------------------
+subroutine HDF5_write_real(dataset,loc_id,datasetName,parallel)
+
+  real(pReal),      intent(in), dimension(..) :: dataset                                            !< data written to file
+  integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
+  character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
+  logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
+
+
+  integer :: hdferr
+  integer(HID_T)   :: dset_id, filespace_id, memspace_id, plist_id
+  integer(HSIZE_T), dimension(rank(dataset)) :: &
+    myStart, &
+    myShape, &                                                                                      !< shape of the dataset (this process)
+    totalShape                                                                                      !< shape of the dataset (all processes)
+
+!---------------------------------------------------------------------------------------------------
+! determine shape of dataset
+  myShape = int(shape(dataset),HSIZE_T)
+  if (any(myShape(1:size(myShape)-1) == 0)) return                                                  !< empty dataset (last dimension can be empty)
+
+  if (present(parallel)) then
+    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
+                          myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
+  else
+    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
+                          myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
+  end if
+
+  if (product(totalShape) /= 0) then
+    select rank(dataset)
+      rank (1)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (2)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (3)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (4)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (5)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (6)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank (7)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
+                        file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+    end select
+    if(hdferr < 0) error stop 'HDF5 error'
+  end if
+
+  call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
+
+end subroutine HDF5_write_real
+#endif
+
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Write dataset of type string (scalar).
@@ -1561,6 +1631,7 @@ subroutine HDF5_write_str(dataset,loc_id,datasetName)
 
 end subroutine HDF5_write_str
 
+#if defined(__GFORTRAN__) && __GNUC__<11
 
 !--------------------------------------------------------------------------------------------------
 !> @brief write dataset of type integer with 1 dimension
@@ -1849,6 +1920,70 @@ subroutine HDF5_write_int7(dataset,loc_id,datasetName,parallel)
 
 end subroutine HDF5_write_int7
 
+#else
+
+!--------------------------------------------------------------------------------------------------
+!> @brief write dataset of type integer with 1-7 dimension
+!--------------------------------------------------------------------------------------------------
+subroutine HDF5_write_int(dataset,loc_id,datasetName,parallel)
+
+  integer,          intent(in), dimension(..) :: dataset                                            !< data written to file
+  integer(HID_T),   intent(in)  :: loc_id                                                           !< file or group handle
+  character(len=*), intent(in)  :: datasetName                                                      !< name of the dataset in the file
+  logical, intent(in), optional :: parallel                                                         !< dataset is distributed over multiple processes
+
+
+  integer :: hdferr
+  integer(HID_T)   :: dset_id, filespace_id, memspace_id, plist_id
+  integer(HSIZE_T), dimension(rank(dataset)) :: &
+    myStart, &
+    myShape, &                                                                                      !< shape of the dataset (this process)
+    totalShape                                                                                      !< shape of the dataset (all processes)
+
+!---------------------------------------------------------------------------------------------------
+! determine shape of dataset
+  myShape = int(shape(dataset),HSIZE_T)
+  if (any(myShape(1:size(myShape)-1) == 0)) return                                                  !< empty dataset (last dimension can be empty)
+
+  if (present(parallel)) then
+    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
+  else
+    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
+  end if
+
+  if (product(totalShape) /= 0) then
+    select rank(dataset)
+      rank(1)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(2)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(3)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(4)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(5)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(6)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+      rank(7)
+        call H5Dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
+                       file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+    end select
+    if(hdferr < 0) error stop 'HDF5 error'
+  end if
+
+  call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
+
+end subroutine HDF5_write_int
+#endif
 
 !--------------------------------------------------------------------------------------------------
 !> @brief initialize HDF5 handles, determines global shape and start for parallel read
diff --git a/src/IO.f90 b/src/IO.f90
index 493970824..240c9e992 100644
--- a/src/IO.f90
+++ b/src/IO.f90
@@ -483,7 +483,9 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
     case (701)
       msg = 'Incorrect indent/Null value not allowed'
     case (702)
-      msg = 'Invalid use of flow yaml'
+      msg = 'Invalid use of flow YAML'
+    case (703)
+      msg = 'Invalid YAML'
     case (704)
       msg = 'Space expected after a colon for <key>: <value> pair'
     case (705)
diff --git a/src/VTI.f90 b/src/VTI.f90
index d8b8f7778..a5918137e 100644
--- a/src/VTI.f90
+++ b/src/VTI.f90
@@ -81,7 +81,7 @@ subroutine VTI_readDataset_raw(base64_str,dataType,headerType,compressed, &
   character(len=:), allocatable, intent(out) :: dataType, headerType, base64_str
   logical, intent(out) :: compressed
 
-  logical :: inFile,inImage,gotCellData
+  logical :: inFile, inImage
   integer(pI64) :: &
     startPos, endPos, &
     s
@@ -152,10 +152,9 @@ subroutine VTI_readCellsSizeOrigin(cells,geomSize,origin, &
     fileContent
 
   character(len=:), allocatable :: dataType, headerType
-  logical :: inFile,inImage,gotCellData,compressed
+  logical :: inFile, inImage, compressed
   integer(pI64) :: &
-    startPos, endPos, &
-    s
+    startPos, endPos
 
 
   cells = -1
diff --git a/src/YAML_parse.f90 b/src/YAML_parse.f90
index 8a3264cff..bfce06bc9 100644
--- a/src/YAML_parse.f90
+++ b/src/YAML_parse.f90
@@ -8,6 +8,9 @@ module YAML_parse
   use prec
   use IO
   use YAML_types
+#ifdef FYAML
+  use system_routines
+#endif
 
   implicit none
   private
@@ -16,14 +19,34 @@ module YAML_parse
     YAML_parse_init, &
     YAML_parse_str
 
+#ifdef FYAML
+  interface
+
+    subroutine to_flow_C(flow,length_flow,mixed) bind(C)
+      use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR, C_PTR
+
+      type(C_PTR), intent(out) :: flow
+      integer(C_INT), intent(out) :: length_flow
+      character(kind=C_CHAR), dimension(*), intent(in) :: mixed
+    end subroutine to_flow_C
+
+  end interface
+#endif
+
+
 contains
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Do sanity checks.
 !--------------------------------------------------------------------------------------------------
-subroutine YAML_parse_init
+subroutine YAML_parse_init()
 
-  call selfTest
+  print'(/,1x,a)', '<<<+-  YAML_parse init  -+>>>'
+#ifdef FYAML
+  print'(/,1x,a)', 'libfyaml powered'
+#else
+  call selfTest()
+#endif
 
 end subroutine YAML_parse_init
 
@@ -60,7 +83,7 @@ recursive function parse_flow(YAML_flow) result(node)
     s, &                                                                                            ! start position of dictionary or list
     d                                                                                               ! position of key: value separator (':')
 
-  flow_string = trim(adjustl(YAML_flow(:)))
+  flow_string = trim(adjustl(YAML_flow))
   if (len_trim(flow_string) == 0) then
     node => emptyDict
     return
@@ -145,8 +168,11 @@ logical function quotedString(line)
 
   character(len=*), intent(in) :: line
 
+
   quotedString = .false.
 
+  if (len(line) == 0) return
+
   if (scan(line(:1),IO_QUOTES) == 1) then
     quotedString = .true.
     if(line(len(line):len(line)) /= line(:1)) call IO_error(710,ext_msg=line)
@@ -155,8 +181,37 @@ logical function quotedString(line)
 end function quotedString
 
 
+#ifdef FYAML
 !--------------------------------------------------------------------------------------------------
-! @brief Returns Indentation.
+! @brief Convert all block style YAML parts to flow style.
+!--------------------------------------------------------------------------------------------------
+function to_flow(mixed) result(flow)
+
+  character(len=*), intent(in) :: mixed
+  character(:,C_CHAR), allocatable :: flow
+
+  type(C_PTR) :: str_ptr
+  integer(C_INT) :: strlen
+
+
+  call to_flow_C(str_ptr,strlen,f_c_string(mixed))
+  if (strlen < 1) call IO_error(703,ext_msg='libyfaml')
+  allocate(character(len=strlen,kind=c_char) :: flow)
+
+  block
+    character(len=strlen,kind=c_char), pointer :: s
+    call c_f_pointer(str_ptr,s)
+    flow = s(:len(s)-1)
+  end block
+
+  call free_C(str_ptr)
+
+end function to_flow
+
+
+#else
+!--------------------------------------------------------------------------------------------------
+! @brief Determine Indentation.
 ! @details It determines the indentation level for a given block/line.
 ! In cases for nested lists, an offset is added to determine the indent of the item block (skip
 ! leading dashes)
@@ -280,7 +335,7 @@ subroutine skip_empty_lines(blck,s_blck)
   enddo
 
 end subroutine skip_empty_lines
- 
+
 
 !--------------------------------------------------------------------------------------------------
 ! @brief skip file header
@@ -303,7 +358,7 @@ subroutine skip_file_header(blck,s_blck)
       call IO_error(708,ext_msg = line)
     end if
   end if
- 
+
 end subroutine skip_file_header
 
 
@@ -371,7 +426,7 @@ subroutine list_item_inline(blck,s_blck,inline,offset)
 
   character(len=:), allocatable :: line
   integer :: indent,indent_next
- 
+
   indent = indentDepth(blck(s_blck:),offset)
   line   = IO_rmComment(blck(s_blck:s_blck + index(blck(s_blck:),IO_EOL) - 2))
   inline = line(indent-offset+3:)
@@ -385,7 +440,7 @@ subroutine list_item_inline(blck,s_blck,inline,offset)
     indent_next = indentDepth(blck(s_blck:))
   enddo
 
-  if(scan(inline,",") > 0) inline = '"'//inline//'"' 
+  if(scan(inline,",") > 0) inline = '"'//inline//'"'
 
 end subroutine list_item_inline
 
@@ -737,7 +792,7 @@ end subroutine
 
 
 !--------------------------------------------------------------------------------------------------
-! @brief convert all block style YAML parts to flow style
+! @brief Convert all block style YAML parts to flow style.
 !--------------------------------------------------------------------------------------------------
 function to_flow(blck)
 
@@ -749,7 +804,7 @@ function to_flow(blck)
                                    s_flow, &                                                        !< start position in flow
                                    offset, &                                                        !< counts leading '- ' in nested lists
                                    end_line
- 
+
   allocate(character(len=len(blck)*2)::to_flow)
   s_flow = 1
   s_blck = 1
@@ -876,7 +931,7 @@ subroutine selfTest
 
   character(len=*), parameter :: flow = &
     '{a: ["b", {c: "d"}, "e"]}'
-  
+
   if( .not. to_flow(flow_multi)        == flow) error stop 'to_flow'
   end block multi_line_flow1
 
@@ -889,7 +944,7 @@ subroutine selfTest
     "[c,"//IO_EOL//&
     "d"//IO_EOL//&
     "e, f]}"//IO_EOL
- 
+
   character(len=*), parameter :: flow = &
     "[{a: {b: [c, d e, f]}}]"
 
@@ -921,5 +976,6 @@ subroutine selfTest
   end block basic_mixed
 
 end subroutine selfTest
+#endif
 
 end module YAML_parse
diff --git a/src/YAML_types.f90 b/src/YAML_types.f90
index d7ca71cbb..857b24bd0 100644
--- a/src/YAML_types.f90
+++ b/src/YAML_types.f90
@@ -119,7 +119,8 @@ module YAML_types
 
   type, extends(tNode), public :: tList
 
-    class(tItem), pointer  :: first => NULL()
+    class(tItem), pointer :: first => NULL(), &
+                             last => NULL()
 
     contains
     procedure :: asFormattedString => tList_asFormattedString
@@ -144,7 +145,7 @@ module YAML_types
   end type tDict
 
 
-  type :: tItem
+  type, public :: tItem
     character(len=:), allocatable :: key
     class(tNode),     pointer     :: node => NULL()
     class(tItem),     pointer     :: next => NULL()
@@ -1348,15 +1349,13 @@ subroutine tList_append(self,node)
   type(tItem), pointer :: item
 
   if (.not. associated(self%first)) then
-    allocate(self%first)
-    item => self%first
+    allocate(item)
+    self%first => item
+    self%last => item
   else
-    item => self%first
-    do while (associated(item%next))
-      item => item%next
-    enddo
-    allocate(item%next)
-    item => item%next
+    allocate(self%last%next)
+    item => self%last%next
+    self%last => item
   end if
 
   item%node => node
diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90
index 525f68d7e..4375ec860 100644
--- a/src/grid/spectral_utilities.f90
+++ b/src/grid/spectral_utilities.f90
@@ -142,7 +142,7 @@ contains
 !> level chosen.
 !> Initializes FFTW.
 !--------------------------------------------------------------------------------------------------
-subroutine spectral_utilities_init
+subroutine spectral_utilities_init()
 
   PetscErrorCode :: err_PETSc
   integer        :: i, j, k, &
@@ -350,6 +350,8 @@ subroutine spectral_utilities_init
     allocate (gamma_hat(3,3,3,3,cells1Red,cells(2),cells3), source = cmplx(0.0_pReal,0.0_pReal,pReal))
   endif
 
+  call selfTest()
+
 end subroutine spectral_utilities_init
 
 
@@ -1146,4 +1148,41 @@ subroutine utilities_saveReferenceStiffness
 
 end subroutine utilities_saveReferenceStiffness
 
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Check correctness of forward-backward transform.
+!--------------------------------------------------------------------------------------------------
+subroutine selfTest()
+
+  real(pReal), allocatable, dimension(:,:,:,:,:) :: tensorField_real_
+  real(pReal), allocatable, dimension(:,:,:,:) :: vectorField_real_
+  real(pReal), allocatable, dimension(:,:,:) :: scalarField_real_
+
+
+  call random_number(tensorField_real)
+  tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  tensorField_real_ = tensorField_real
+  call utilities_FFTtensorForward()
+  call utilities_FFTtensorBackward()
+  tensorField_real(1:3,1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  if (maxval(abs(tensorField_real_ - tensorField_real))>5.0e-15_pReal) error stop 'tensorField'
+
+  call random_number(vectorField_real)
+  vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  vectorField_real_ = vectorField_real
+  call utilities_FFTvectorForward()
+  call utilities_FFTvectorBackward()
+  vectorField_real(1:3,cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  if (maxval(abs(vectorField_real_ - vectorField_real))>5.0e-15_pReal) error stop 'vectorField'
+
+  call random_number(scalarField_real)
+  scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  scalarField_real_ = scalarField_real
+  call utilities_FFTscalarForward()
+  call utilities_FFTscalarBackward()
+  scalarField_real(cells(1)+1:cells1Red*2,:,:) = 0.0_pReal
+  if (maxval(abs(scalarField_real_ - scalarField_real))>5.0e-15_pReal) error stop 'scalarField'
+
+end subroutine selfTest
+
 end module spectral_utilities
diff --git a/src/material.f90 b/src/material.f90
index 3ff280b0d..2258c40a1 100644
--- a/src/material.f90
+++ b/src/material.f90
@@ -91,9 +91,13 @@ subroutine parse()
                            homogenizations, &
                            homogenization
 
+  class(tItem), pointer :: item
   integer, dimension(:), allocatable :: &
     counterPhase, &
-    counterHomogenization
+    counterHomogenization, &
+    ho_of
+  integer, dimension(:,:), allocatable :: ph_of
+  real(pReal), dimension(:,:), allocatable :: v_of
 
   real(pReal) :: v
   integer :: &
@@ -102,11 +106,14 @@ subroutine parse()
     co, ce, &
     ma
 
+
   materials       => config_material%get('material')
   phases          => config_material%get('phase')
   homogenizations => config_material%get('homogenization')
 
-  call sanityCheck(materials, homogenizations)
+
+  if (maxval(discretization_materialAt) > materials%length) &
+    call IO_error(155,ext_msg='More materials requested than found in material.yaml')
 
 #if defined (__GFORTRAN__)
   material_name_phase          = getKeys(phases)
@@ -123,6 +130,49 @@ subroutine parse()
   end do
   homogenization_maxNconstituents = maxval(homogenization_Nconstituents)
 
+  allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
+
+  allocate(material_O_0(materials%length))
+  allocate(material_F_i_0(materials%length))
+
+  allocate(ho_of(materials%length))
+  allocate(ph_of(materials%length,homogenization_maxNconstituents),source=-1)
+  allocate( v_of(materials%length,homogenization_maxNconstituents),source=0.0_pReal)
+
+  ! parse YAML structure
+  select type(materials)
+
+    class is(tList)
+
+      item => materials%first
+      do ma = 1, materials%length
+        material => item%node
+        ho_of(ma) = homogenizations%getIndex(material%get_asString('homogenization'))
+        constituents => material%get('constituents')
+
+        homogenization => homogenizations%get(ho_of(ma))
+        if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
+
+        allocate(material_O_0(ma)%data(constituents%length))
+        allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
+
+        do co = 1, constituents%length
+          constituent => constituents%get(co)
+           v_of(ma,co) = constituent%get_asFloat('v')
+          ph_of(ma,co) = phases%getIndex(constituent%get_asString('phase'))
+
+          call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
+          material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
+
+        end do
+        if (dNeq(sum(v_of(ma,:)),1.0_pReal,1.e-9_pReal)) call IO_error(153,ext_msg='constituent')
+
+        item => item%next
+      end do
+
+  end select
+
+
   allocate(counterPhase(phases%length),source=0)
   allocate(counterHomogenization(homogenizations%length),source=0)
 
@@ -132,12 +182,13 @@ subroutine parse()
   allocate(material_phaseID(homogenization_maxNconstituents,discretization_Ncells),source=0)
   allocate(material_phaseEntry(homogenization_maxNconstituents,discretization_Ncells),source=0)
 
-  allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
 
+  ! build mappings
   do el = 1, discretization_Nelems
-    material => materials%get(discretization_materialAt(el))
 
-    ho = homogenizations%getIndex(material%get_asString('homogenization'))
+    ma = discretization_materialAt(el)
+    ho = ho_of(ma)
+
     do ip = 1, discretization_nIPs
       ce = (el-1)*discretization_nIPs + ip
       material_homogenizationID(ce) = ho
@@ -145,13 +196,11 @@ subroutine parse()
       material_homogenizationEntry(ce) = counterHomogenization(ho)
     end do
 
-    constituents => material%get('constituents')
-    do co = 1, constituents%length
-      constituent => constituents%get(co)
+    do co = 1, size(ph_of(ma,:)>0)
 
-      v = constituent%get_asFloat('v')
+      v  =  v_of(ma,co)
+      ph = ph_of(ma,co)
 
-      ph = phases%getIndex(constituent%get_asString('phase'))
       do ip = 1, discretization_nIPs
         ce = (el-1)*discretization_nIPs + ip
         material_phaseID(co,ce) = ph
@@ -161,54 +210,11 @@ subroutine parse()
       end do
 
     end do
-    if (dNeq(sum(material_v(1:constituents%length,ce)),1.0_pReal,1.e-9_pReal)) &
-      call IO_error(153,ext_msg='constituent')
-
   end do
 
-  allocate(material_O_0(materials%length))
-  allocate(material_F_i_0(materials%length))
-
-  do ma = 1, materials%length
-    material     => materials%get(ma)
-    constituents => material%get('constituents')
-    allocate(material_O_0(ma)%data(constituents%length))
-    allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
-    do co = 1, constituents%length
-      constituent => constituents%get(co)
-      call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
-      material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
-    enddo
- enddo
-
 end subroutine parse
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief Check if material.yaml is consistent and contains sufficient # of materials
-!--------------------------------------------------------------------------------------------------
-subroutine sanityCheck(materials,homogenizations)
-
-  class(tNode), intent(in) :: materials, &
-                              homogenizations
-
-  class(tNode), pointer :: material, &
-                           homogenization, &
-                           constituents
-  integer :: m
-
-  if (maxval(discretization_materialAt) > materials%length) &
-    call IO_error(155,ext_msg='More materials requested than found in material.yaml')
-
-  do m = 1, materials%length
-    material => materials%get(m)
-    constituents   => material%get('constituents')
-    homogenization => homogenizations%get(material%get_asString('homogenization'))
-    if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
-  end do
-
-end subroutine sanityCheck
-
 #if defined (__GFORTRAN__)
 !--------------------------------------------------------------------------------------------------
 !> @brief %keys() is broken on gfortran
diff --git a/src/mesh/discretization_mesh.f90 b/src/mesh/discretization_mesh.f90
index 9baff52fb..70ee28343 100644
--- a/src/mesh/discretization_mesh.f90
+++ b/src/mesh/discretization_mesh.f90
@@ -100,7 +100,11 @@ subroutine discretization_mesh_init(restart)
   debug_element = config_debug%get_asInt('element',defaultVal=1)
   debug_ip      = config_debug%get_asInt('integrationpoint',defaultVal=1)
 
+#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>16)
+  call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,'n/a',PETSC_TRUE,globalMesh,err_PETSc)
+#else
   call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
+#endif
   CHKERRQ(err_PETSc)
   call DMGetDimension(globalMesh,dimPlex,err_PETSc)
   CHKERRQ(err_PETSc)
diff --git a/src/prec.f90 b/src/prec.f90
index d0753790e..73563d4f2 100644
--- a/src/prec.f90
+++ b/src/prec.f90
@@ -48,7 +48,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Report precision and do self test.
 !--------------------------------------------------------------------------------------------------
-subroutine prec_init
+subroutine prec_init()
 
   print'(/,1x,a)', '<<<+-  prec init  -+>>>'
 
@@ -60,7 +60,7 @@ subroutine prec_init
   print'(  a,e10.3)', '   epsilon value:      ',PREAL_EPSILON
   print'(  a,i3)',    '   decimal precision:  ',precision(0.0_pReal)
 
-  call selfTest
+  call selfTest()
 
 end subroutine prec_init
 
@@ -245,7 +245,7 @@ end function prec_bytesToC_INT64_T
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of some prec functions.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest
+subroutine selfTest()
 
   integer, allocatable, dimension(:) :: realloc_lhs_test
   real(pReal),   dimension(1) :: f
diff --git a/src/rotations.f90 b/src/rotations.f90
index 53f1fe976..7aa81fcab 100644
--- a/src/rotations.f90
+++ b/src/rotations.f90
@@ -658,11 +658,7 @@ function om2ax(om) result(ax)
   else
     call dgeev('N','V',3,om_,3,Wr,Wi,devNull,3,VR,3,work,size(work,1),ierr)
     if (ierr /= 0) error stop 'LAPACK error'
-#if defined(__GFORTRAN__) &&  __GNUC__<9
-    i = maxloc(merge(1,0,cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal)),dim=1)
-#else
     i = findloc(cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal),.true.,dim=1) !find eigenvalue (1,0)
-#endif
     if (i == 0) error stop 'om2ax conversion failed'
     ax(1:3) = VR(1:3,i)
     where (                dNeq0([om(2,3)-om(3,2), om(3,1)-om(1,3), om(1,2)-om(2,1)])) &
@@ -1427,10 +1423,6 @@ subroutine selfTest()
 
   do i = 1, 20
 
-#if defined(__GFORTRAN__) && __GNUC__<9
-    if(i<7) cycle
-#endif
-
     if(i==1) then
       qu = om2qu(math_I3)
     elseif(i==2) then
diff --git a/src/system_routines.f90 b/src/system_routines.f90
index 2eb0b7958..e0adf9dc0 100644
--- a/src/system_routines.f90
+++ b/src/system_routines.f90
@@ -17,59 +17,67 @@ module system_routines
     getUserName, &
     signalterm_C, &
     signalusr1_C, &
-    signalusr2_C
+    signalusr2_C, &
+    f_c_string, &
+    free_C
 
 
   interface
 
-  function setCWD_C(cwd) bind(C)
-    use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR
+    function setCWD_C(cwd) bind(C)
+      use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR
 
-    integer(C_INT) :: setCWD_C
-    character(kind=C_CHAR), dimension(*), intent(in) :: cwd
-  end function setCWD_C
+      integer(C_INT) :: setCWD_C
+      character(kind=C_CHAR), dimension(*), intent(in) :: cwd
+    end function setCWD_C
 
-  subroutine getCWD_C(cwd, stat) bind(C)
-    use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR
-    use prec
+    subroutine getCWD_C(cwd, stat) bind(C)
+      use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR
+      use prec
 
-    character(kind=C_CHAR), dimension(pPathLen+1), intent(out) :: cwd                               ! NULL-terminated array
-    integer(C_INT),                                intent(out) :: stat
-  end subroutine getCWD_C
+      character(kind=C_CHAR), dimension(pPathLen+1), intent(out) :: cwd                             ! NULL-terminated array
+      integer(C_INT),                                intent(out) :: stat
+    end subroutine getCWD_C
 
-  subroutine getHostName_C(hostname, stat) bind(C)
-    use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR
-    use prec
+    subroutine getHostName_C(hostname, stat) bind(C)
+      use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR
+      use prec
 
-    character(kind=C_CHAR), dimension(pStringLen+1), intent(out) :: hostname                        ! NULL-terminated array
-    integer(C_INT),                                  intent(out) :: stat
-  end subroutine getHostName_C
+      character(kind=C_CHAR), dimension(pStringLen+1), intent(out) :: hostname                        ! NULL-terminated array
+      integer(C_INT),                                  intent(out) :: stat
+    end subroutine getHostName_C
 
-  subroutine getUserName_C(username, stat) bind(C)
-    use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR
-    use prec
+    subroutine getUserName_C(username, stat) bind(C)
+      use, intrinsic :: ISO_C_Binding, only: C_INT, C_CHAR
+      use prec
 
-    character(kind=C_CHAR), dimension(pStringLen+1), intent(out) :: username                        ! NULL-terminated array
-    integer(C_INT),                                  intent(out) :: stat
-  end subroutine getUserName_C
+      character(kind=C_CHAR), dimension(pStringLen+1), intent(out) :: username                        ! NULL-terminated array
+      integer(C_INT),                                  intent(out) :: stat
+    end subroutine getUserName_C
 
-  subroutine signalterm_C(handler) bind(C)
-    use, intrinsic :: ISO_C_Binding, only: C_FUNPTR
+    subroutine signalterm_C(handler) bind(C)
+      use, intrinsic :: ISO_C_Binding, only: C_FUNPTR
 
-    type(C_FUNPTR), intent(in), value :: handler
-  end subroutine signalterm_C
+      type(C_FUNPTR), intent(in), value :: handler
+    end subroutine signalterm_C
 
-  subroutine signalusr1_C(handler) bind(C)
-    use, intrinsic :: ISO_C_Binding, only: C_FUNPTR
+    subroutine signalusr1_C(handler) bind(C)
+      use, intrinsic :: ISO_C_Binding, only: C_FUNPTR
 
-    type(C_FUNPTR), intent(in), value :: handler
-  end subroutine signalusr1_C
+      type(C_FUNPTR), intent(in), value :: handler
+    end subroutine signalusr1_C
 
-  subroutine signalusr2_C(handler) bind(C)
-    use, intrinsic :: ISO_C_Binding, only: C_FUNPTR
+    subroutine signalusr2_C(handler) bind(C)
+      use, intrinsic :: ISO_C_Binding, only: C_FUNPTR
+
+      type(C_FUNPTR), intent(in), value :: handler
+    end subroutine signalusr2_C
+
+    subroutine free_C(ptr) bind(C,name='free')
+      import c_ptr
+      type(c_ptr), value :: ptr
+    end subroutine free_C
 
-    type(C_FUNPTR), intent(in), value :: handler
-  end subroutine signalusr2_C
 
   end interface
 

From 6eb8ade40be1ea2f81651e936f48cb4a8a3f6ed3 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Sat, 23 Apr 2022 08:05:31 +0200
Subject: [PATCH 037/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-236-g1f4ee0813

---
 python/damask/VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/VERSION b/python/damask/VERSION
index f8dcddc79..fa4fd9fef 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha6-228-g758ad6072
+v3.0.0-alpha6-236-g1f4ee0813

From 0e65d44bdc39d27653141f3f1453a745d4868cc4 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 23 Apr 2022 14:41:10 +0200
Subject: [PATCH 038/142] separating functionality

signal handling and CLI handling are not really related
---
 src/CPFEM2.f90           |   3 +-
 src/DAMASK_interface.f90 | 106 +-------------------------------
 src/grid/DAMASK_grid.f90 |  11 ++--
 src/signals.f90          | 128 +++++++++++++++++++++++++++++++++++++++
 4 files changed, 138 insertions(+), 110 deletions(-)
 create mode 100644 src/signals.f90

diff --git a/src/CPFEM2.f90 b/src/CPFEM2.f90
index b24ba5480..909da7f1e 100644
--- a/src/CPFEM2.f90
+++ b/src/CPFEM2.f90
@@ -5,6 +5,7 @@
 !--------------------------------------------------------------------------------------------------
 module CPFEM2
   use parallelization
+  use signals
   use DAMASK_interface
   use prec
   use IO
@@ -21,7 +22,6 @@ module CPFEM2
   use material
   use phase
   use homogenization
-
   use discretization
 #if   defined(MESH)
   use FEM_quadrature
@@ -44,6 +44,7 @@ subroutine CPFEM_initAll
 
   call parallelization_init
   call DAMASK_interface_init                                                                        ! Spectral and FEM interface to commandline
+  call signals_init
   call prec_init
   call IO_init
 #if   defined(MESH)
diff --git a/src/DAMASK_interface.f90 b/src/DAMASK_interface.f90
index 1a6bb3ee6..2dee9b13c 100644
--- a/src/DAMASK_interface.f90
+++ b/src/DAMASK_interface.f90
@@ -24,10 +24,6 @@ module DAMASK_interface
 
   implicit none
   private
-  logical,          volatile,    public, protected :: &
-    interface_SIGTERM, &                                                                            !< termination signal
-    interface_SIGUSR1, &                                                                            !< 1. user-defined signal
-    interface_SIGUSR2                                                                               !< 2. user-defined signal
   integer,                       public, protected :: &
     interface_restartInc = 0                                                                        !< Increment at which calculation starts
   character(len=:), allocatable, public, protected :: &
@@ -36,10 +32,7 @@ module DAMASK_interface
 
   public :: &
     getSolverJobName, &
-    DAMASK_interface_init, &
-    interface_setSIGTERM, &
-    interface_setSIGUSR1, &
-    interface_setSIGUSR2
+    DAMASK_interface_init
 
 contains
 
@@ -197,13 +190,6 @@ subroutine DAMASK_interface_init
   if (interface_restartInc > 0) &
     print'(a,i6.6)', ' Restart from increment: ', interface_restartInc
 
-  call signalterm_c(c_funloc(catchSIGTERM))
-  call signalusr1_c(c_funloc(catchSIGUSR1))
-  call signalusr2_c(c_funloc(catchSIGUSR2))
-  call interface_setSIGTERM(.false.)
-  call interface_setSIGUSR1(.false.)
-  call interface_setSIGUSR2(.false.)
-
 end subroutine DAMASK_interface_init
 
 
@@ -376,92 +362,4 @@ function makeRelativePath(a,b)
 
 end function makeRelativePath
 
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGTERM to .true.
-!> @details This function can be registered to catch signals send to the executable.
-!--------------------------------------------------------------------------------------------------
-subroutine catchSIGTERM(signal) bind(C)
-
-  integer(C_INT), value :: signal
-
-
-  print'(a,i0)', ' received signal ',signal
-  call interface_setSIGTERM(.true.)
-
-end subroutine catchSIGTERM
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGUSR1 to .true.
-!> @details This function can be registered to catch signals send to the executable.
-!--------------------------------------------------------------------------------------------------
-subroutine catchSIGUSR1(signal) bind(C)
-
-  integer(C_INT), value :: signal
-
-
-  print'(a,i0)', ' received signal ',signal
-  call interface_setSIGUSR1(.true.)
-
-end subroutine catchSIGUSR1
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGUSR2 to .true.
-!> @details This function can be registered to catch signals send to the executable.
-!--------------------------------------------------------------------------------------------------
-subroutine catchSIGUSR2(signal) bind(C)
-
-  integer(C_INT), value :: signal
-
-
-  print'(a,i0,a)', ' received signal ',signal
-  call interface_setSIGUSR2(.true.)
-
-end subroutine catchSIGUSR2
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGTERM.
-!--------------------------------------------------------------------------------------------------
-subroutine interface_setSIGTERM(state)
-
-  logical, intent(in) :: state
-
-
-  interface_SIGTERM = state
-  print*, 'set SIGTERM to',state
-
-end subroutine interface_setSIGTERM
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGUSR.
-!--------------------------------------------------------------------------------------------------
-subroutine interface_setSIGUSR1(state)
-
-  logical, intent(in) :: state
-
-
-  interface_SIGUSR1 = state
-  print*, 'set SIGUSR1 to',state
-
-end subroutine interface_setSIGUSR1
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief Set global variable interface_SIGUSR2.
-!--------------------------------------------------------------------------------------------------
-subroutine interface_setSIGUSR2(state)
-
-  logical, intent(in) :: state
-
-
-  interface_SIGUSR2 = state
-  print*, 'set SIGUSR2 to',state
-
-end subroutine interface_setSIGUSR2
-
-
-end module
+end module DAMASK_interface
diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90
index 39870a8ff..72cc83452 100644
--- a/src/grid/DAMASK_grid.f90
+++ b/src/grid/DAMASK_grid.f90
@@ -15,6 +15,7 @@ program DAMASK_grid
 
   use prec
   use parallelization
+  use signals
   use DAMASK_interface
   use IO
   use config
@@ -448,15 +449,15 @@ program DAMASK_grid
           print'(/,1x,a,i0,a)', 'increment ', totalIncsCounter, ' NOT converged'
         endif; flush(IO_STDOUT)
 
-        call MPI_Allreduce(interface_SIGUSR1,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+        call MPI_Allreduce(signals_SIGUSR1,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
         if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (mod(inc,loadCases(l)%f_out) == 0 .or. signal) then
           print'(/,1x,a)', '... writing results to file ...............................................'
           flush(IO_STDOUT)
           call CPFEM_results(totalIncsCounter,t)
         endif
-        if (signal) call interface_setSIGUSR1(.false.)
-        call MPI_Allreduce(interface_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+        if (signal) call signals_setSIGUSR1(.false.)
+        call MPI_Allreduce(signals_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
         if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (mod(inc,loadCases(l)%f_restart) == 0 .or. signal) then
           do field = 1, nActiveFields
@@ -469,8 +470,8 @@ program DAMASK_grid
           end do
           call CPFEM_restartWrite
         endif
-        if (signal) call interface_setSIGUSR2(.false.)
-        call MPI_Allreduce(interface_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+        if (signal) call signals_setSIGUSR2(.false.)
+        call MPI_Allreduce(signals_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
         if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (signal) exit loadCaseLooping
       endif skipping
diff --git a/src/signals.f90 b/src/signals.f90
new file mode 100644
index 000000000..bf53912f4
--- /dev/null
+++ b/src/signals.f90
@@ -0,0 +1,128 @@
+!--------------------------------------------------------------------------------------------------
+!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
+!> @brief Handling of UNIX signals.
+!--------------------------------------------------------------------------------------------------
+module signals
+  use prec
+  use system_routines
+
+  implicit none
+  private
+
+  logical, volatile, public, protected :: &
+    signals_SIGTERM, &                                                                            !< termination signal
+    signals_SIGUSR1, &                                                                            !< 1. user-defined signal
+    signals_SIGUSR2                                                                               !< 2. user-defined signal
+
+  public :: &
+    signals_init, &
+    signals_setSIGTERM, &
+    signals_setSIGUSR1, &
+    signals_setSIGUSR2
+
+contains
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Register signal handlers.
+!--------------------------------------------------------------------------------------------------
+subroutine signals_init()
+
+  call signalterm_c(c_funloc(catchSIGTERM))
+  call signalusr1_c(c_funloc(catchSIGUSR1))
+  call signalusr2_c(c_funloc(catchSIGUSR2))
+  call signals_setSIGTERM(.false.)
+  call signals_setSIGUSR1(.false.)
+  call signals_setSIGUSR2(.false.)
+
+end subroutine signals_init
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGTERM to .true.
+!> @details This function can be registered to catch signals send to the executable.
+!--------------------------------------------------------------------------------------------------
+subroutine catchSIGTERM(signal) bind(C)
+
+  integer(C_INT), value :: signal
+
+
+  print'(a,i0)', ' received signal ',signal
+  call signals_setSIGTERM(.true.)
+
+end subroutine catchSIGTERM
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGUSR1 to .true.
+!> @details This function can be registered to catch signals send to the executable.
+!--------------------------------------------------------------------------------------------------
+subroutine catchSIGUSR1(signal) bind(C)
+
+  integer(C_INT), value :: signal
+
+
+  print'(a,i0)', ' received signal ',signal
+  call signals_setSIGUSR1(.true.)
+
+end subroutine catchSIGUSR1
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGUSR2 to .true.
+!> @details This function can be registered to catch signals send to the executable.
+!--------------------------------------------------------------------------------------------------
+subroutine catchSIGUSR2(signal) bind(C)
+
+  integer(C_INT), value :: signal
+
+
+  print'(a,i0,a)', ' received signal ',signal
+  call signals_setSIGUSR2(.true.)
+
+end subroutine catchSIGUSR2
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGTERM.
+!--------------------------------------------------------------------------------------------------
+subroutine signals_setSIGTERM(state)
+
+  logical, intent(in) :: state
+
+
+  signals_SIGTERM = state
+  print*, 'set SIGTERM to',state
+
+end subroutine signals_setSIGTERM
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGUSR.
+!--------------------------------------------------------------------------------------------------
+subroutine signals_setSIGUSR1(state)
+
+  logical, intent(in) :: state
+
+
+  signals_SIGUSR1 = state
+  print*, 'set SIGUSR1 to',state
+
+end subroutine signals_setSIGUSR1
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Set global variable signals_SIGUSR2.
+!--------------------------------------------------------------------------------------------------
+subroutine signals_setSIGUSR2(state)
+
+  logical, intent(in) :: state
+
+
+  signals_SIGUSR2 = state
+  print*, 'set SIGUSR2 to',state
+
+end subroutine signals_setSIGUSR2
+
+
+end module signals

From b80b406ad5e4deb4e117b35d2868a01b68c64a81 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 23 Apr 2022 14:52:10 +0200
Subject: [PATCH 039/142] more specific name

'interface' can be an interface to anything, 'CLI' is an established
abbreviation for 'command line interface'
---
 src/{DAMASK_interface.f90 => CLI.f90}        | 54 +++++++++-----------
 src/CPFEM2.f90                               | 12 ++---
 src/grid/DAMASK_grid.f90                     | 10 ++--
 src/grid/discretization_grid.f90             |  6 +--
 src/grid/grid_mech_FEM.f90                   | 10 ++--
 src/grid/grid_mech_spectral_basic.f90        | 10 ++--
 src/grid/grid_mech_spectral_polarisation.f90 | 10 ++--
 src/grid/grid_thermal_spectral.f90           |  4 +-
 8 files changed, 56 insertions(+), 60 deletions(-)
 rename src/{DAMASK_interface.f90 => CLI.f90} (89%)

diff --git a/src/DAMASK_interface.f90 b/src/CLI.f90
similarity index 89%
rename from src/DAMASK_interface.f90
rename to src/CLI.f90
index 2dee9b13c..15b83ab80 100644
--- a/src/DAMASK_interface.f90
+++ b/src/CLI.f90
@@ -1,13 +1,9 @@
 !--------------------------------------------------------------------------------------------------
-!> @author   Jaeyong Jung, Max-Planck-Institut für Eisenforschung GmbH
-!> @author   Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
-!> @author   Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @author   Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief    Interfacing between the PETSc-based solvers and the material subroutines provided
-!!           by DAMASK
-!> @details  Interfacing between the PETSc-based solvers and the material subroutines provided
-!>           by DAMASK. Interpreting the command line arguments to get load case, geometry file,
-!>           and working directory.
+!> @author Jaeyong Jung, Max-Planck-Institut für Eisenforschung GmbH
+!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
+!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
+!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
+!> @brief Parse command line interface for PETSc-based solvers
 !--------------------------------------------------------------------------------------------------
 #define PETSC_MAJOR 3
 #define PETSC_MINOR_MIN 12
@@ -25,14 +21,14 @@ module DAMASK_interface
   implicit none
   private
   integer,                       public, protected :: &
-    interface_restartInc = 0                                                                        !< Increment at which calculation starts
+    CLI_restartInc = 0                                                                              !< Increment at which calculation starts
   character(len=:), allocatable, public, protected :: &
-    interface_geomFile, &                                                                           !< parameter given for geometry file
-    interface_loadFile                                                                              !< parameter given for load case file
+    CLI_geomFile, &                                                                                 !< parameter given for geometry file
+    CLI_loadFile                                                                                    !< parameter given for load case file
 
   public :: &
     getSolverJobName, &
-    DAMASK_interface_init
+    CLI_init
 
 contains
 
@@ -40,7 +36,7 @@ contains
 !> @brief initializes the solver by interpreting the command line arguments. Also writes
 !! information on computation to screen
 !--------------------------------------------------------------------------------------------------
-subroutine DAMASK_interface_init
+subroutine CLI_init
 #include <petsc/finclude/petscsys.h>
 
 #if PETSC_VERSION_MAJOR!=3 || PETSC_VERSION_MINOR<PETSC_MINOR_MIN || PETSC_VERSION_MINOR>PETSC_MINOR_MAX
@@ -156,8 +152,8 @@ subroutine DAMASK_interface_init
         call get_command_argument(i+1,workingDirArg,status=err)
       case ('-r', '--rs', '--restart')
         call get_command_argument(i+1,arg,status=err)
-        read(arg,*,iostat=stat) interface_restartInc
-        if (interface_restartInc < 0 .or. stat /=0) then
+        read(arg,*,iostat=stat) CLI_restartInc
+        if (CLI_restartInc < 0 .or. stat /=0) then
           print'(/,a)', ' ERROR: Could not parse restart increment: '//trim(arg)
           call quit(1)
         endif
@@ -171,8 +167,8 @@ subroutine DAMASK_interface_init
   endif
 
   if (len_trim(workingDirArg) > 0) call setWorkingDirectory(trim(workingDirArg))
-  interface_geomFile = getGeometryFile(geometryArg)
-  interface_loadFile = getLoadCaseFile(loadCaseArg)
+  CLI_geomFile = getGeometryFile(geometryArg)
+  CLI_loadFile = getLoadCaseFile(loadCaseArg)
 
   call get_command(commandLine)
   print'(/,a)',      ' Host name: '//getHostName()
@@ -184,13 +180,13 @@ subroutine DAMASK_interface_init
   print'(a)',        ' Geometry argument:      '//trim(geometryArg)
   print'(a)',        ' Load case argument:     '//trim(loadcaseArg)
   print'(/,a)',      ' Working directory:      '//getCWD()
-  print'(a)',        ' Geometry file:          '//interface_geomFile
-  print'(a)',        ' Load case file:         '//interface_loadFile
+  print'(a)',        ' Geometry file:          '//CLI_geomFile
+  print'(a)',        ' Load case file:         '//CLI_loadFile
   print'(a)',        ' Solver job name:        '//getSolverJobName()
-  if (interface_restartInc > 0) &
-    print'(a,i6.6)', ' Restart from increment: ', interface_restartInc
+  if (CLI_restartInc > 0) &
+    print'(a,i6.6)', ' Restart from increment: ', CLI_restartInc
 
-end subroutine DAMASK_interface_init
+end subroutine CLI_init
 
 
 !--------------------------------------------------------------------------------------------------
@@ -229,15 +225,15 @@ function getSolverJobName()
   character(len=:), allocatable :: getSolverJobName
   integer :: posExt,posSep
 
-  posExt = scan(interface_geomFile,'.',back=.true.)
-  posSep = scan(interface_geomFile,'/',back=.true.)
+  posExt = scan(CLI_geomFile,'.',back=.true.)
+  posSep = scan(CLI_geomFile,'/',back=.true.)
 
-  getSolverJobName = interface_geomFile(posSep+1:posExt-1)
+  getSolverJobName = CLI_geomFile(posSep+1:posExt-1)
 
-  posExt = scan(interface_loadFile,'.',back=.true.)
-  posSep = scan(interface_loadFile,'/',back=.true.)
+  posExt = scan(CLI_loadFile,'.',back=.true.)
+  posSep = scan(CLI_loadFile,'/',back=.true.)
 
-  getSolverJobName = getSolverJobName//'_'//interface_loadFile(posSep+1:posExt-1)
+  getSolverJobName = getSolverJobName//'_'//CLI_loadFile(posSep+1:posExt-1)
 
 end function getSolverJobName
 
diff --git a/src/CPFEM2.f90 b/src/CPFEM2.f90
index 909da7f1e..7bf91c3a8 100644
--- a/src/CPFEM2.f90
+++ b/src/CPFEM2.f90
@@ -43,7 +43,7 @@ contains
 subroutine CPFEM_initAll
 
   call parallelization_init
-  call DAMASK_interface_init                                                                        ! Spectral and FEM interface to commandline
+  call CLI_init                                                                        ! Spectral and FEM interface to commandline
   call signals_init
   call prec_init
   call IO_init
@@ -55,18 +55,18 @@ subroutine CPFEM_initAll
   call YAML_types_init
   call YAML_parse_init
   call HDF5_utilities_init
-  call results_init(restart=interface_restartInc>0)
+  call results_init(restart=CLI_restartInc>0)
   call config_init
   call math_init
   call rotations_init
   call polynomials_init
   call lattice_init
 #if   defined(MESH)
-  call discretization_mesh_init(restart=interface_restartInc>0)
+  call discretization_mesh_init(restart=CLI_restartInc>0)
 #elif defined(GRID)
-  call discretization_grid_init(restart=interface_restartInc>0)
+  call discretization_grid_init(restart=CLI_restartInc>0)
 #endif
-  call material_init(restart=interface_restartInc>0)
+  call material_init(restart=CLI_restartInc>0)
   call phase_init
   call homogenization_init
   call CPFEM_init
@@ -86,7 +86,7 @@ subroutine CPFEM_init
   print'(/,1x,a)', '<<<+-  CPFEM init  -+>>>'; flush(IO_STDOUT)
 
 
-  if (interface_restartInc > 0) then
+  if (CLI_restartInc > 0) then
     print'(/,a,i0,a)', ' reading restart information of increment from file'; flush(IO_STDOUT)
 
     fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90
index 72cc83452..f28bd324f 100644
--- a/src/grid/DAMASK_grid.f90
+++ b/src/grid/DAMASK_grid.f90
@@ -134,8 +134,8 @@ program DAMASK_grid
   if (maxCutBack < 0)   call IO_error(301,ext_msg='maxCutBack')
 
   if (worldrank == 0) then
-    fileContent = IO_read(interface_loadFile)
-    fname = interface_loadFile
+    fileContent = IO_read(CLI_loadFile)
+    fname = CLI_loadFile
     if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
     call results_openJobFile(parallel=.false.)
     call results_writeDataset_str(fileContent,'setup',fname,'load case definition (grid solver)')
@@ -315,7 +315,7 @@ program DAMASK_grid
 !--------------------------------------------------------------------------------------------------
 ! write header of output file
   if (worldrank == 0) then
-    writeHeader: if (interface_restartInc < 1) then
+    writeHeader: if (CLI_restartInc < 1) then
       open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
       write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded'                ! statistics file
     else writeHeader
@@ -324,7 +324,7 @@ program DAMASK_grid
     endif writeHeader
   endif
 
-  writeUndeformed: if (interface_restartInc < 1) then
+  writeUndeformed: if (CLI_restartInc < 1) then
     print'(/,1x,a)', '... writing initial configuration to file .................................'
     flush(IO_STDOUT)
     call CPFEM_results(0,0.0_pReal)
@@ -348,7 +348,7 @@ program DAMASK_grid
       endif
       Delta_t = Delta_t * real(subStepFactor,pReal)**real(-cutBackLevel,pReal)                      ! depending on cut back level, decrease time step
 
-      skipping: if (totalIncsCounter <= interface_restartInc) then                                  ! not yet at restart inc?
+      skipping: if (totalIncsCounter <= CLI_restartInc) then                                  ! not yet at restart inc?
         t = t + Delta_t                                                                             ! just advance time, skip already performed calculation
         guess = .true.                                                                              ! QUESTION:why forced guessing instead of inheriting loadcase preference
       else skipping
diff --git a/src/grid/discretization_grid.f90 b/src/grid/discretization_grid.f90
index 3cd779ec0..ec119e11a 100644
--- a/src/grid/discretization_grid.f90
+++ b/src/grid/discretization_grid.f90
@@ -76,14 +76,14 @@ subroutine discretization_grid_init(restart)
 
 
   if (worldrank == 0) then
-    fileContent = IO_read(interface_geomFile)
+    fileContent = IO_read(CLI_geomFile)
     call VTI_readCellsSizeOrigin(cells,geomSize,origin,fileContent)
     materialAt_global = VTI_readDataset_int(fileContent,'material') + 1
     if (any(materialAt_global < 1)) &
       call IO_error(180,ext_msg='material ID < 1')
     if (size(materialAt_global) /= product(cells)) &
       call IO_error(180,ext_msg='mismatch in # of material IDs and cells')
-    fname = interface_geomFile
+    fname = CLI_geomFile
     if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
     call results_openJobFile(parallel=.false.)
     call results_writeDataset_str(fileContent,'setup',fname,'geometry definition (grid solver)')
@@ -329,7 +329,7 @@ function discretization_grid_getInitialCondition(label) result(ic)
     displs, sendcounts
 
   if (worldrank == 0) then
-    ic_global = VTI_readDataset_real(IO_read(interface_geomFile),label)
+    ic_global = VTI_readDataset_real(IO_read(CLI_geomFile),label)
   else
     allocate(ic_global(0))                                                                          ! needed for IntelMPI
   endif
diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90
index 3c42c8c23..cef83e4a3 100644
--- a/src/grid/grid_mech_FEM.f90
+++ b/src/grid/grid_mech_FEM.f90
@@ -231,8 +231,8 @@ subroutine grid_mechanical_FEM_init
 
 !--------------------------------------------------------------------------------------------------
 ! init fields
-  restartRead: if (interface_restartInc > 0) then
-    print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
+  restartRead: if (CLI_restartInc > 0) then
+    print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
 
     fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
     groupHandle = HDF5_openGroup(fileHandle,'solver')
@@ -254,7 +254,7 @@ subroutine grid_mechanical_FEM_init
     call HDF5_read(u_current,groupHandle,'u')
     call HDF5_read(u_lastInc,groupHandle,'u_lastInc')
 
-  elseif (interface_restartInc == 0) then restartRead
+  elseif (CLI_restartInc == 0) then restartRead
     F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3)                      ! initialize to identity
     F         = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3)
   endif restartRead
@@ -269,8 +269,8 @@ subroutine grid_mechanical_FEM_init
   call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
   CHKERRQ(err_PETSc)
 
-  restartRead2: if (interface_restartInc > 0) then
-    print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
+  restartRead2: if (CLI_restartInc > 0) then
+    print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file'
     call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
     call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
     if(err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90
index 2f2b73f01..61d17f6bd 100644
--- a/src/grid/grid_mech_spectral_basic.f90
+++ b/src/grid/grid_mech_spectral_basic.f90
@@ -201,8 +201,8 @@ subroutine grid_mechanical_spectral_basic_init
   call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc)                                              ! places pointer on PETSc data
   CHKERRQ(err_PETSc)
 
-  restartRead: if (interface_restartInc > 0) then
-    print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
+  restartRead: if (CLI_restartInc > 0) then
+    print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
 
     fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
     groupHandle = HDF5_openGroup(fileHandle,'solver')
@@ -222,7 +222,7 @@ subroutine grid_mechanical_spectral_basic_init
     call HDF5_read(F,groupHandle,'F')
     call HDF5_read(F_lastInc,groupHandle,'F_lastInc')
 
-  elseif (interface_restartInc == 0) then restartRead
+  elseif (CLI_restartInc == 0) then restartRead
     F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3)                      ! initialize to identity
     F = reshape(F_lastInc,[9,cells(1),cells(2),cells3])
   end if restartRead
@@ -235,8 +235,8 @@ subroutine grid_mechanical_spectral_basic_init
   call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc)                                          ! deassociate pointer
   CHKERRQ(err_PETSc)
 
-  restartRead2: if (interface_restartInc > 0) then
-    print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
+  restartRead2: if (CLI_restartInc > 0) then
+    print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file'
     call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
     call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
     if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
diff --git a/src/grid/grid_mech_spectral_polarisation.f90 b/src/grid/grid_mech_spectral_polarisation.f90
index b72cc4232..a75a01016 100644
--- a/src/grid/grid_mech_spectral_polarisation.f90
+++ b/src/grid/grid_mech_spectral_polarisation.f90
@@ -223,8 +223,8 @@ subroutine grid_mechanical_spectral_polarisation_init
   F     => FandF_tau(0: 8,:,:,:)
   F_tau => FandF_tau(9:17,:,:,:)
 
-  restartRead: if (interface_restartInc > 0) then
-    print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
+  restartRead: if (CLI_restartInc > 0) then
+    print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
 
     fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
     groupHandle = HDF5_openGroup(fileHandle,'solver')
@@ -246,7 +246,7 @@ subroutine grid_mechanical_spectral_polarisation_init
     call HDF5_read(F_tau,groupHandle,'F_tau')
     call HDF5_read(F_tau_lastInc,groupHandle,'F_tau_lastInc')
 
-  elseif (interface_restartInc == 0) then restartRead
+  elseif (CLI_restartInc == 0) then restartRead
     F_lastInc = spread(spread(spread(math_I3,3,cells(1)),4,cells(2)),5,cells3)                      ! initialize to identity
     F = reshape(F_lastInc,[9,cells(1),cells(2),cells3])
     F_tau = 2.0_pReal*F
@@ -261,8 +261,8 @@ subroutine grid_mechanical_spectral_polarisation_init
   call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)                                  ! deassociate pointer
   CHKERRQ(err_PETSc)
 
-  restartRead2: if (interface_restartInc > 0) then
-    print'(1x,a,i0,a)', 'reading more restart data of increment ', interface_restartInc, ' from file'
+  restartRead2: if (CLI_restartInc > 0) then
+    print'(1x,a,i0,a)', 'reading more restart data of increment ', CLI_restartInc, ' from file'
     call HDF5_read(C_volAvg,groupHandle,'C_volAvg',.false.)
     call MPI_Bcast(C_volAvg,81_MPI_INTEGER_KIND,MPI_DOUBLE,0_MPI_INTEGER_KIND,MPI_COMM_WORLD,err_MPI)
     if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90
index 6bbeabf00..18a79820e 100644
--- a/src/grid/grid_thermal_spectral.f90
+++ b/src/grid/grid_thermal_spectral.f90
@@ -140,8 +140,8 @@ subroutine grid_thermal_spectral_init()
   CHKERRQ(err_PETSc)
 
 
-  restartRead: if (interface_restartInc > 0) then
-    print'(/,1x,a,i0,a)', 'reading restart data of increment ', interface_restartInc, ' from file'
+  restartRead: if (CLI_restartInc > 0) then
+    print'(/,1x,a,i0,a)', 'reading restart data of increment ', CLI_restartInc, ' from file'
 
     fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
     groupHandle = HDF5_openGroup(fileHandle,'solver')

From 01e6d31053a31471eabeb448bf322f205addd110 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Sat, 23 Apr 2022 12:00:02 -0400
Subject: [PATCH 040/142] use newest PRIVATE

---
 PRIVATE | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/PRIVATE b/PRIVATE
index 002586968..3561f74a5 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit 0025869684c70a0ea9afe0b181a48124ce4d6a9e
+Subproject commit 3561f74a5852c32e2c3da4dc48090b517cfa8e90

From 553e16ffa3b6be03df663a36355e1e97553c02ba Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Sat, 23 Apr 2022 20:36:11 +0200
Subject: [PATCH 041/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-249-gd2cf972b2

---
 python/damask/VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/VERSION b/python/damask/VERSION
index fa4fd9fef..17295dc62 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha6-236-g1f4ee0813
+v3.0.0-alpha6-249-gd2cf972b2

From 91b71fdff8aa38b4669d0b5f03fb2ab18915ecdc Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 24 Apr 2022 04:43:44 +0200
Subject: [PATCH 042/142] systematic naming scheme

---
 src/CLI.f90                                  |  6 +++---
 src/CPFEM2.f90                               |  2 +-
 src/config.f90                               | 14 ++++++--------
 src/grid/DAMASK_grid.f90                     |  2 +-
 src/grid/discretization_grid.f90             |  2 +-
 src/grid/grid_mech_FEM.f90                   |  2 +-
 src/grid/grid_mech_spectral_basic.f90        |  2 +-
 src/grid/grid_mech_spectral_polarisation.f90 |  2 +-
 src/grid/grid_thermal_spectral.f90           |  2 +-
 src/grid/spectral_utilities.f90              |  2 +-
 src/mesh/DAMASK_mesh.f90                     |  4 ++--
 src/mesh/discretization_mesh.f90             |  6 +++---
 src/mesh/mesh_mech_FEM.f90                   |  2 +-
 src/results.f90                              |  4 +++-
 14 files changed, 26 insertions(+), 26 deletions(-)

diff --git a/src/CLI.f90 b/src/CLI.f90
index 15b83ab80..ff3d7349f 100644
--- a/src/CLI.f90
+++ b/src/CLI.f90
@@ -9,7 +9,7 @@
 #define PETSC_MINOR_MIN 12
 #define PETSC_MINOR_MAX 17
 
-module DAMASK_interface
+module CLI
   use, intrinsic :: ISO_fortran_env
 
   use PETScSys
@@ -60,7 +60,7 @@ subroutine CLI_init
     quit
 
 
-  print'(/,1x,a)', '<<<+-  DAMASK_interface init  -+>>>'
+  print'(/,1x,a)', '<<<+-  CLI init  -+>>>'
 
  ! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK%203
 #ifdef DEBUG
@@ -358,4 +358,4 @@ function makeRelativePath(a,b)
 
 end function makeRelativePath
 
-end module DAMASK_interface
+end module CLI
diff --git a/src/CPFEM2.f90 b/src/CPFEM2.f90
index 7bf91c3a8..186441f3a 100644
--- a/src/CPFEM2.f90
+++ b/src/CPFEM2.f90
@@ -6,7 +6,7 @@
 module CPFEM2
   use parallelization
   use signals
-  use DAMASK_interface
+  use CLI
   use prec
   use IO
   use YAML_types
diff --git a/src/config.f90 b/src/config.f90
index aaf6fee1a..767e3e6c9 100644
--- a/src/config.f90
+++ b/src/config.f90
@@ -1,8 +1,6 @@
 !--------------------------------------------------------------------------------------------------
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief Reads in the material, numerics & debug configuration from their respective file
-!> @details Reads the material configuration file, where solverJobName.yaml takes
-!! precedence over material.yaml.
+!> @brief Read in the material, numerics & debug configuration from their respective file
 !--------------------------------------------------------------------------------------------------
 module config
   use IO
@@ -28,19 +26,19 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Real *.yaml configuration files.
 !--------------------------------------------------------------------------------------------------
-subroutine config_init
+subroutine config_init()
 
   print'(/,1x,a)', '<<<+-  config init  -+>>>'; flush(IO_STDOUT)
 
-  call parse_material
-  call parse_numerics
-  call parse_debug
+  call parse_material()
+  call parse_numerics()
+  call parse_debug()
 
 end subroutine config_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Read material.yaml or <jobname>.yaml.
+!> @brief Read material.yaml.
 !--------------------------------------------------------------------------------------------------
 subroutine parse_material()
 
diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90
index f28bd324f..a290ac194 100644
--- a/src/grid/DAMASK_grid.f90
+++ b/src/grid/DAMASK_grid.f90
@@ -16,7 +16,7 @@ program DAMASK_grid
   use prec
   use parallelization
   use signals
-  use DAMASK_interface
+  use CLI
   use IO
   use config
   use math
diff --git a/src/grid/discretization_grid.f90 b/src/grid/discretization_grid.f90
index ec119e11a..ddb36a246 100644
--- a/src/grid/discretization_grid.f90
+++ b/src/grid/discretization_grid.f90
@@ -15,7 +15,7 @@ module discretization_grid
   use parallelization
   use system_routines
   use VTI
-  use DAMASK_interface
+  use CLI
   use IO
   use config
   use results
diff --git a/src/grid/grid_mech_FEM.f90 b/src/grid/grid_mech_FEM.f90
index cef83e4a3..53d788987 100644
--- a/src/grid/grid_mech_FEM.f90
+++ b/src/grid/grid_mech_FEM.f90
@@ -15,7 +15,7 @@ module grid_mechanical_FEM
 
   use prec
   use parallelization
-  use DAMASK_interface
+  use CLI
   use IO
   use HDF5
   use HDF5_utilities
diff --git a/src/grid/grid_mech_spectral_basic.f90 b/src/grid/grid_mech_spectral_basic.f90
index 61d17f6bd..c0b85d00e 100644
--- a/src/grid/grid_mech_spectral_basic.f90
+++ b/src/grid/grid_mech_spectral_basic.f90
@@ -15,7 +15,7 @@ module grid_mechanical_spectral_basic
 
   use prec
   use parallelization
-  use DAMASK_interface
+  use CLI
   use IO
   use HDF5
   use HDF5_utilities
diff --git a/src/grid/grid_mech_spectral_polarisation.f90 b/src/grid/grid_mech_spectral_polarisation.f90
index a75a01016..ec27c7390 100644
--- a/src/grid/grid_mech_spectral_polarisation.f90
+++ b/src/grid/grid_mech_spectral_polarisation.f90
@@ -15,7 +15,7 @@ module grid_mechanical_spectral_polarisation
 
   use prec
   use parallelization
-  use DAMASK_interface
+  use CLI
   use IO
   use HDF5
   use HDF5_utilities
diff --git a/src/grid/grid_thermal_spectral.f90 b/src/grid/grid_thermal_spectral.f90
index 18a79820e..8483fe336 100644
--- a/src/grid/grid_thermal_spectral.f90
+++ b/src/grid/grid_thermal_spectral.f90
@@ -16,7 +16,7 @@ module grid_thermal_spectral
   use prec
   use parallelization
   use IO
-  use DAMASK_interface
+  use CLI
   use HDF5_utilities
   use HDF5
   use spectral_utilities
diff --git a/src/grid/spectral_utilities.f90 b/src/grid/spectral_utilities.f90
index 4375ec860..c8321f83f 100644
--- a/src/grid/spectral_utilities.f90
+++ b/src/grid/spectral_utilities.f90
@@ -13,7 +13,7 @@ module spectral_utilities
 #endif
 
   use prec
-  use DAMASK_interface
+  use CLI
   use parallelization
   use math
   use rotations
diff --git a/src/mesh/DAMASK_mesh.f90 b/src/mesh/DAMASK_mesh.f90
index 065eca1cb..85ce0e922 100644
--- a/src/mesh/DAMASK_mesh.f90
+++ b/src/mesh/DAMASK_mesh.f90
@@ -10,7 +10,7 @@ program DAMASK_mesh
 #include <petsc/finclude/petscsys.h>
   use PetscDM
   use prec
-  use DAMASK_interface
+  use CLI
   use parallelization
   use IO
   use math
@@ -104,7 +104,7 @@ program DAMASK_mesh
 
 !--------------------------------------------------------------------------------------------------
 ! reading basic information from load case file and allocate data structure containing load cases
-  fileContent = IO_readlines(trim(interface_loadFile))
+  fileContent = IO_readlines(trim(CLI_loadFile))
   do l = 1, size(fileContent)
     line = fileContent(l)
     if (IO_isBlank(line)) cycle                                                                     ! skip empty lines
diff --git a/src/mesh/discretization_mesh.f90 b/src/mesh/discretization_mesh.f90
index 70ee28343..b898c4e6b 100644
--- a/src/mesh/discretization_mesh.f90
+++ b/src/mesh/discretization_mesh.f90
@@ -15,7 +15,7 @@ module discretization_mesh
   use MPI_f08
 #endif
 
-  use DAMASK_interface
+  use CLI
   use parallelization
   use IO
   use config
@@ -101,9 +101,9 @@ subroutine discretization_mesh_init(restart)
   debug_ip      = config_debug%get_asInt('integrationpoint',defaultVal=1)
 
 #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>16)
-  call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,'n/a',PETSC_TRUE,globalMesh,err_PETSc)
+  call DMPlexCreateFromFile(PETSC_COMM_WORLD,CLI_geomFile,'n/a',PETSC_TRUE,globalMesh,err_PETSc)
 #else
-  call DMPlexCreateFromFile(PETSC_COMM_WORLD,interface_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
+  call DMPlexCreateFromFile(PETSC_COMM_WORLD,CLI_geomFile,PETSC_TRUE,globalMesh,err_PETSc)
 #endif
   CHKERRQ(err_PETSc)
   call DMGetDimension(globalMesh,dimPlex,err_PETSc)
diff --git a/src/mesh/mesh_mech_FEM.f90 b/src/mesh/mesh_mech_FEM.f90
index 8cf9dbfa1..474faa4ae 100644
--- a/src/mesh/mesh_mech_FEM.f90
+++ b/src/mesh/mesh_mech_FEM.f90
@@ -20,7 +20,7 @@ module mesh_mechanical_FEM
   use FEM_utilities
   use discretization
   use discretization_mesh
-  use DAMASK_interface
+  use CLI
   use config
   use IO
   use FEM_quadrature
diff --git a/src/results.f90 b/src/results.f90
index 9fccff03e..bd7f7d34d 100644
--- a/src/results.f90
+++ b/src/results.f90
@@ -6,17 +6,19 @@
 !--------------------------------------------------------------------------------------------------
 module results
   use prec
-  use DAMASK_interface
   use parallelization
   use IO
   use HDF5_utilities
   use HDF5
 #ifdef PETSC
+  use CLI
 #include <petsc/finclude/petscsys.h>
   use PETScSys
 #if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
   use MPI_f08
 #endif
+#else
+  use DAMASK_interface
 #endif
 
   implicit none

From 26ab0365be98cff7444ae81baebfb3dea8f96d15 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 24 Apr 2022 17:30:37 +0200
Subject: [PATCH 043/142] only used by the grid solver

---
 src/{ => grid}/VTI.f90    | 0
 src/{ => grid}/base64.f90 | 0
 src/{ => grid}/zlib.f90   | 0
 3 files changed, 0 insertions(+), 0 deletions(-)
 rename src/{ => grid}/VTI.f90 (100%)
 rename src/{ => grid}/base64.f90 (100%)
 rename src/{ => grid}/zlib.f90 (100%)

diff --git a/src/VTI.f90 b/src/grid/VTI.f90
similarity index 100%
rename from src/VTI.f90
rename to src/grid/VTI.f90
diff --git a/src/base64.f90 b/src/grid/base64.f90
similarity index 100%
rename from src/base64.f90
rename to src/grid/base64.f90
diff --git a/src/zlib.f90 b/src/grid/zlib.f90
similarity index 100%
rename from src/zlib.f90
rename to src/grid/zlib.f90

From d41d03015a8db35b8a0bacb2c2c5da6297592406 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 24 Apr 2022 17:35:59 +0200
Subject: [PATCH 044/142] better matching name

---
 src/CMakeLists.txt                     |   2 +-
 src/DAMASK_Marc.f90                    |  24 ++---
 src/commercialFEM_fileList.f90         |   2 +-
 src/grid/DAMASK_grid.f90               |  12 +--
 src/{CPFEM.f90 => materialpoint.f90}   | 126 ++++++++++++-------------
 src/{CPFEM2.f90 => materialpoint2.f90} |  28 +++---
 src/mesh/DAMASK_mesh.f90               |   8 +-
 7 files changed, 101 insertions(+), 101 deletions(-)
 rename src/{CPFEM.f90 => materialpoint.f90} (67%)
 rename src/{CPFEM2.f90 => materialpoint2.f90} (88%)

diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 82efe8748..ff24066de 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -7,7 +7,7 @@ endif()
 file(GLOB damask-sources CONFIGURE_DEPENDS *.f90 *.c)
 
 # probably we should have a subfolder for MSC.Marc
-list(FILTER damask-sources EXCLUDE REGEX ".*CPFEM.f90")
+list(FILTER damask-sources EXCLUDE REGEX ".*materialpoint.f90")
 list(FILTER damask-sources EXCLUDE REGEX ".*DAMASK_Marc.*.f90")
 list(FILTER damask-sources EXCLUDE REGEX ".*commercialFEM_fileList.*.f90")
 
diff --git a/src/DAMASK_Marc.f90 b/src/DAMASK_Marc.f90
index 6e969ced4..22e6261ca 100644
--- a/src/DAMASK_Marc.f90
+++ b/src/DAMASK_Marc.f90
@@ -160,7 +160,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   use YAML_types
   use discretization_marc
   use homogenization
-  use CPFEM
+  use materialpoint
 
   implicit none
   include "omp_lib.h"                                                                               ! the openMP function library
@@ -232,7 +232,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   logical, save :: &
     lastIncConverged  = .false., &                                                                  !< needs description
     outdatedByNewInc  = .false., &                                                                  !< needs description
-    CPFEM_init_done   = .false., &                                                                  !< remember whether init has been done already
+    materialpoint_init_done   = .false., &                                                          !< remember whether init has been done already
     debug_basic       = .true.
   class(tNode), pointer :: &
     debug_Marc                                                                                      ! pointer to Marc debug options
@@ -255,9 +255,9 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   defaultNumThreadsInt = omp_get_num_threads()                                                      ! remember number of threads set by Marc
   call omp_set_num_threads(1_pI32)                                                                  ! no openMP
 
-  if (.not. CPFEM_init_done) then
-    CPFEM_init_done = .true.
-    call CPFEM_initAll
+  if (.not. materialpoint_init_done) then
+    materialpoint_init_done = .true.
+    call materialpoint_initAll
     debug_Marc => config_debug%get('Marc',defaultVal=emptyList)
     debug_basic = debug_Marc%contains('basic')
   endif
@@ -265,9 +265,9 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   computationMode = 0                                                                               ! save initialization value, since it does not result in any calculation
   if (lovl == 4 ) then                                                                              ! jacobian requested by marc
     if (timinc < theDelta .and. theInc == inc .and. lastLovl /= lovl) &                             ! first after cutback
-      computationMode = CPFEM_RESTOREJACOBIAN
+      computationMode = materialpoint_RESTOREJACOBIAN
   elseif (lovl == 6) then                                                                           ! stress requested by marc
-    computationMode = CPFEM_CALCRESULTS
+    computationMode = materialpoint_CALCRESULTS
     if (cptim > theTime .or. inc /= theInc) then                                                    ! reached "convergence"
       terminallyIll = .false.
       cycleCounter = -1                                                                             ! first calc step increments this to cycle = 0
@@ -300,11 +300,11 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
       !call mesh_build_ipCoordinates()                                                              ! update ip coordinates
     endif
     if (outdatedByNewInc) then
-      computationMode = ior(computationMode,CPFEM_AGERESULTS)
+      computationMode = ior(computationMode,materialpoint_AGERESULTS)
       outdatedByNewInc = .false.
     endif
     if (lastIncConverged) then
-      computationMode = ior(computationMode,CPFEM_BACKUPJACOBIAN)
+      computationMode = ior(computationMode,materialpoint_BACKUPJACOBIAN)
       lastIncConverged = .false.
     endif
 
@@ -315,7 +315,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   endif
   lastLovl = lovl
 
-  call CPFEM_general(computationMode,ffn,ffn1,t(1),timinc,m(1),nn,stress,ddsdde)
+  call materialpoint_general(computationMode,ffn,ffn1,t(1),timinc,m(1),nn,stress,ddsdde)
 
   d = ddsdde(1:ngens,1:ngens)
   s = stress(1:ndi+nshear)
@@ -359,7 +359,7 @@ subroutine flux(f,ts,n,time)
 !--------------------------------------------------------------------------------------------------
 subroutine uedinc(inc,incsub)
   use prec
-  use CPFEM
+  use materialpoint
   use discretization_marc
 
   implicit none
@@ -380,7 +380,7 @@ subroutine uedinc(inc,incsub)
     enddo
 
     call discretization_marc_UpdateNodeAndIpCoords(d_n)
-    call CPFEM_results(inc,cptim)
+    call materialpoint_results(inc,cptim)
 
     inc_written = inc
   endif
diff --git a/src/commercialFEM_fileList.f90 b/src/commercialFEM_fileList.f90
index 8dbbea706..8bcf2f454 100644
--- a/src/commercialFEM_fileList.f90
+++ b/src/commercialFEM_fileList.f90
@@ -51,4 +51,4 @@
 #include "homogenization_thermal_isotemperature.f90"
 #include "homogenization_damage.f90"
 #include "homogenization_damage_pass.f90"
-#include "CPFEM.f90"
+#include "materialpoint.f90"
diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90
index 39870a8ff..e42912b23 100644
--- a/src/grid/DAMASK_grid.f90
+++ b/src/grid/DAMASK_grid.f90
@@ -19,7 +19,7 @@ program DAMASK_grid
   use IO
   use config
   use math
-  use CPFEM2
+  use materialpoint2
   use material
   use spectral_utilities
   use grid_mechanical_spectral_basic
@@ -116,7 +116,7 @@ program DAMASK_grid
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
 
-  call CPFEM_initAll
+  call materialpoint_initAll()
   print'(/,1x,a)', '<<<+-  DAMASK_grid init  -+>>>'; flush(IO_STDOUT)
 
   print'(/,1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
@@ -326,7 +326,7 @@ program DAMASK_grid
   writeUndeformed: if (interface_restartInc < 1) then
     print'(/,1x,a)', '... writing initial configuration to file .................................'
     flush(IO_STDOUT)
-    call CPFEM_results(0,0.0_pReal)
+    call materialpoint_results(0,0.0_pReal)
   endif writeUndeformed
 
   loadCaseLooping: do l = 1, size(loadCases)
@@ -386,7 +386,7 @@ program DAMASK_grid
               case(FIELD_DAMAGE_ID);  call grid_damage_spectral_forward(cutBack)
             end select
           enddo
-          if (.not. cutBack) call CPFEM_forward
+          if (.not. cutBack) call materialpoint_forward
 
 !--------------------------------------------------------------------------------------------------
 ! solve fields
@@ -453,7 +453,7 @@ program DAMASK_grid
         if (mod(inc,loadCases(l)%f_out) == 0 .or. signal) then
           print'(/,1x,a)', '... writing results to file ...............................................'
           flush(IO_STDOUT)
-          call CPFEM_results(totalIncsCounter,t)
+          call materialpoint_results(totalIncsCounter,t)
         endif
         if (signal) call interface_setSIGUSR1(.false.)
         call MPI_Allreduce(interface_SIGUSR2,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
@@ -467,7 +467,7 @@ program DAMASK_grid
                 call grid_thermal_spectral_restartWrite
             end select
           end do
-          call CPFEM_restartWrite
+          call materialpoint_restartWrite
         endif
         if (signal) call interface_setSIGUSR2(.false.)
         call MPI_Allreduce(interface_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
diff --git a/src/CPFEM.f90 b/src/materialpoint.f90
similarity index 67%
rename from src/CPFEM.f90
rename to src/materialpoint.f90
index 37e4ba737..743113036 100644
--- a/src/CPFEM.f90
+++ b/src/materialpoint.f90
@@ -1,9 +1,9 @@
 !--------------------------------------------------------------------------------------------------
 !> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief CPFEM engine
+!> @brief materialpoint engine
 !--------------------------------------------------------------------------------------------------
-module CPFEM
+module materialpoint
   use DAMASK_interface
   use prec
   use IO
@@ -27,24 +27,24 @@ module CPFEM
   private
 
   real(pReal), dimension (:,:,:),   allocatable, private :: &
-    CPFEM_cs                                                                                        !< Cauchy stress
+    materialpoint_cs                                                                                !< Cauchy stress
   real(pReal), dimension (:,:,:,:), allocatable, private :: &
-    CPFEM_dcsdE                                                                                     !< Cauchy stress tangent
+    materialpoint_dcsdE                                                                             !< Cauchy stress tangent
   real(pReal), dimension (:,:,:,:), allocatable, private :: &
-    CPFEM_dcsdE_knownGood                                                                           !< known good tangent
+    materialpoint_dcsdE_knownGood                                                                   !< known good tangent
 
   integer,                                       public :: &
     cycleCounter = 0                                                                                !< needs description
 
   integer, parameter,                            public :: &
-    CPFEM_CALCRESULTS     = 2**0, &
-    CPFEM_AGERESULTS      = 2**1, &
-    CPFEM_BACKUPJACOBIAN  = 2**2, &
-    CPFEM_RESTOREJACOBIAN = 2**3
+    materialpoint_CALCRESULTS     = 2**0, &
+    materialpoint_AGERESULTS      = 2**1, &
+    materialpoint_BACKUPJACOBIAN  = 2**2, &
+    materialpoint_RESTOREJACOBIAN = 2**3
 
   type, private :: tNumerics
     integer :: &
-      iJacoStiffness                                                                                 !< frequency of stiffness update
+      iJacoStiffness                                                                                !< frequency of stiffness update
   end type tNumerics
 
   type(tNumerics), private :: num
@@ -59,12 +59,12 @@ module CPFEM
       ip
   end type tDebugOptions
 
-  type(tDebugOptions), private :: debugCPFEM
+  type(tDebugOptions), private :: debugmaterialpoint
 
   public :: &
-    CPFEM_general, &
-    CPFEM_initAll, &
-    CPFEM_results
+    materialpoint_general, &
+    materialpoint_initAll, &
+    materialpoint_results
 
 contains
 
@@ -72,7 +72,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Initialize all modules.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_initAll
+subroutine materialpoint_initAll
 
   call DAMASK_interface_init
   call prec_init
@@ -90,50 +90,50 @@ subroutine CPFEM_initAll
   call material_init(.false.)
   call phase_init
   call homogenization_init
-  call CPFEM_init
+  call materialpoint_init
   call config_deallocate
 
-end subroutine CPFEM_initAll
+end subroutine materialpoint_initAll
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief allocate the arrays defined in module CPFEM and initialize them
+!> @brief allocate the arrays defined in module materialpoint and initialize them
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_init
+subroutine materialpoint_init
 
   class(tNode), pointer :: &
-    debug_CPFEM
+    debug_materialpoint
 
-  print'(/,1x,a)', '<<<+-  CPFEM init  -+>>>'; flush(IO_STDOUT)
+  print'(/,1x,a)', '<<<+-  materialpoint init  -+>>>'; flush(IO_STDOUT)
 
-  allocate(CPFEM_cs(               6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
-  allocate(CPFEM_dcsdE(          6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
-  allocate(CPFEM_dcsdE_knownGood(6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
+  allocate(materialpoint_cs(               6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
+  allocate(materialpoint_dcsdE(          6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
+  allocate(materialpoint_dcsdE_knownGood(6,6,discretization_nIPs,discretization_Nelems), source= 0.0_pReal)
 
 !------------------------------------------------------------------------------
 ! read debug options
 
-  debug_CPFEM => config_debug%get('CPFEM',defaultVal=emptyList)
-  debugCPFEM%basic     = debug_CPFEM%contains('basic')
-  debugCPFEM%extensive = debug_CPFEM%contains('extensive')
-  debugCPFEM%selective = debug_CPFEM%contains('selective')
-  debugCPFEM%element   = config_debug%get_asInt('element',defaultVal = 1)
-  debugCPFEM%ip        = config_debug%get_asInt('integrationpoint',defaultVal = 1)
+  debug_materialpoint => config_debug%get('materialpoint',defaultVal=emptyList)
+  debugmaterialpoint%basic     = debug_materialpoint%contains('basic')
+  debugmaterialpoint%extensive = debug_materialpoint%contains('extensive')
+  debugmaterialpoint%selective = debug_materialpoint%contains('selective')
+  debugmaterialpoint%element   = config_debug%get_asInt('element',defaultVal = 1)
+  debugmaterialpoint%ip        = config_debug%get_asInt('integrationpoint',defaultVal = 1)
 
-  if(debugCPFEM%basic) then
-    print'(a32,1x,6(i8,1x))',   'CPFEM_cs:              ', shape(CPFEM_cs)
-    print'(a32,1x,6(i8,1x))',   'CPFEM_dcsdE:           ', shape(CPFEM_dcsdE)
-    print'(a32,1x,6(i8,1x),/)', 'CPFEM_dcsdE_knownGood: ', shape(CPFEM_dcsdE_knownGood)
+  if(debugmaterialpoint%basic) then
+    print'(a32,1x,6(i8,1x))',   'materialpoint_cs:              ', shape(materialpoint_cs)
+    print'(a32,1x,6(i8,1x))',   'materialpoint_dcsdE:           ', shape(materialpoint_dcsdE)
+    print'(a32,1x,6(i8,1x),/)', 'materialpoint_dcsdE_knownGood: ', shape(materialpoint_dcsdE_knownGood)
     flush(IO_STDOUT)
   endif
 
-end subroutine CPFEM_init
+end subroutine materialpoint_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief perform initialization at first call, update variables and call the actual material model
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyStress, jacobian)
+subroutine materialpoint_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyStress, jacobian)
 
   integer, intent(in) ::                              elFE, &                                       !< FE element number
                                                       ip                                            !< integration point number
@@ -161,7 +161,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
   elCP = discretization_Marc_FEM2DAMASK_elem(elFE)
   ce   = discretization_Marc_FEM2DAMASK_cell(ip,elFE)
 
-  if (debugCPFEM%basic .and. elCP == debugCPFEM%element .and. ip == debugCPFEM%ip) then
+  if (debugmaterialpoint%basic .and. elCP == debugmaterialpoint%element .and. ip == debugmaterialpoint%ip) then
     print'(/,a)', '#############################################'
     print'(a1,a22,1x,i8,a13)',   '#','element',        elCP,         '#'
     print'(a1,a22,1x,i8,a13)',   '#','ip',             ip,           '#'
@@ -172,26 +172,26 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
     print'(a,/)', '#############################################'; flush (6)
   endif
 
-  if (iand(mode, CPFEM_BACKUPJACOBIAN) /= 0) &
-    CPFEM_dcsde_knownGood = CPFEM_dcsde
-  if (iand(mode, CPFEM_RESTOREJACOBIAN) /= 0) &
-    CPFEM_dcsde = CPFEM_dcsde_knownGood
+  if (iand(mode, materialpoint_BACKUPJACOBIAN) /= 0) &
+    materialpoint_dcsde_knownGood = materialpoint_dcsde
+  if (iand(mode, materialpoint_RESTOREJACOBIAN) /= 0) &
+    materialpoint_dcsde = materialpoint_dcsde_knownGood
 
-  if (iand(mode, CPFEM_AGERESULTS) /= 0) call CPFEM_forward
+  if (iand(mode, materialpoint_AGERESULTS) /= 0) call materialpoint_forward
 
     homogenization_F0(1:3,1:3,ce) = ffn
     homogenization_F(1:3,1:3,ce) = ffn1
 
-  if (iand(mode, CPFEM_CALCRESULTS) /= 0) then
+  if (iand(mode, materialpoint_CALCRESULTS) /= 0) then
 
     validCalculation: if (terminallyIll) then
       call random_number(rnd)
       if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal
-      CPFEM_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
-      CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
+      materialpoint_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
+      materialpoint_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
 
     else validCalculation
-      if (debugCPFEM%extensive)  print'(a,i8,1x,i2)', '<< CPFEM >> calculation for elFE ip ',elFE,ip
+      if (debugmaterialpoint%extensive)  print'(a,i8,1x,i2)', '<< materialpoint >> calculation for elFE ip ',elFE,ip
       call homogenization_mechanical_response(dt,(elCP-1)*discretization_nIPs + ip,(elCP-1)*discretization_nIPs + ip)
       if (.not. terminallyIll) &
         call homogenization_mechanical_response2(dt,[ip,ip],[elCP,elCP])
@@ -200,15 +200,15 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
 
         call random_number(rnd)
         if (rnd < 0.5_pReal) rnd = rnd - 1.0_pReal
-        CPFEM_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
-        CPFEM_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
+        materialpoint_cs(1:6,ip,elCP)        = ODD_STRESS * rnd
+        materialpoint_dcsde(1:6,1:6,ip,elCP) = ODD_JACOBIAN * math_eye(6)
 
       else terminalIllness
 
         ! translate from P to sigma
         Kirchhoff = matmul(homogenization_P(1:3,1:3,ce), transpose(homogenization_F(1:3,1:3,ce)))
         J_inverse  = 1.0_pReal / math_det33(homogenization_F(1:3,1:3,ce))
-        CPFEM_cs(1:6,ip,elCP) = math_sym33to6(J_inverse * Kirchhoff,weighted=.false.)
+        materialpoint_cs(1:6,ip,elCP) = math_sym33to6(J_inverse * Kirchhoff,weighted=.false.)
 
         !  translate from dP/dF to dCS/dE
         H = 0.0_pReal
@@ -224,45 +224,45 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
         forall(i=1:3, j=1:3,k=1:3,l=1:3) &
           H_sym(i,j,k,l) = 0.25_pReal * (H(i,j,k,l) + H(j,i,k,l) + H(i,j,l,k) + H(j,i,l,k))
 
-        CPFEM_dcsde(1:6,1:6,ip,elCP) = math_sym3333to66(J_inverse * H_sym,weighted=.false.)
+        materialpoint_dcsde(1:6,1:6,ip,elCP) = math_sym3333to66(J_inverse * H_sym,weighted=.false.)
 
       endif terminalIllness
     endif validCalculation
 
-    if (debugCPFEM%extensive &
-         .and. ((debugCPFEM%element == elCP .and. debugCPFEM%ip == ip) .or. .not. debugCPFEM%selective)) then
+    if (debugmaterialpoint%extensive &
+        .and. ((debugmaterialpoint%element == elCP .and. debugmaterialpoint%ip == ip) .or. .not. debugmaterialpoint%selective)) then
         print'(a,i8,1x,i2,/,12x,6(f10.3,1x)/)', &
-          '<< CPFEM >> stress/MPa at elFE ip ',   elFE, ip, CPFEM_cs(1:6,ip,elCP)*1.0e-6_pReal
+          '<< materialpoint >> stress/MPa at elFE ip ',   elFE, ip, materialpoint_cs(1:6,ip,elCP)*1.0e-6_pReal
         print'(a,i8,1x,i2,/,6(12x,6(f10.3,1x)/))', &
-          '<< CPFEM >> Jacobian/GPa at elFE ip ', elFE, ip, transpose(CPFEM_dcsdE(1:6,1:6,ip,elCP))*1.0e-9_pReal
+          '<< materialpoint >> Jacobian/GPa at elFE ip ', elFE, ip, transpose(materialpoint_dcsdE(1:6,1:6,ip,elCP))*1.0e-9_pReal
         flush(IO_STDOUT)
     endif
 
   endif
 
-  if (all(abs(CPFEM_dcsdE(1:6,1:6,ip,elCP)) < 1e-10_pReal)) call IO_warning(601,elCP,ip)
+  if (all(abs(materialpoint_dcsdE(1:6,1:6,ip,elCP)) < 1e-10_pReal)) call IO_warning(601,elCP,ip)
 
-  cauchyStress = CPFEM_cs   (1:6,    ip,elCP)
-  jacobian     = CPFEM_dcsdE(1:6,1:6,ip,elCP)
+  cauchyStress = materialpoint_cs   (1:6,    ip,elCP)
+  jacobian     = materialpoint_dcsdE(1:6,1:6,ip,elCP)
 
-end subroutine CPFEM_general
+end subroutine materialpoint_general
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Forward data for new time increment.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_forward
+subroutine materialpoint_forward
 
   call homogenization_forward
   call phase_forward
 
-end subroutine CPFEM_forward
+end subroutine materialpoint_forward
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Trigger writing of results.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_results(inc,time)
+subroutine materialpoint_results(inc,time)
 
   integer,     intent(in) :: inc
   real(pReal), intent(in) :: time
@@ -275,6 +275,6 @@ subroutine CPFEM_results(inc,time)
   call results_finalizeIncrement
   call results_closeJobFile
 
-end subroutine CPFEM_results
+end subroutine materialpoint_results
 
-end module CPFEM
+end module materialpoint
diff --git a/src/CPFEM2.f90 b/src/materialpoint2.f90
similarity index 88%
rename from src/CPFEM2.f90
rename to src/materialpoint2.f90
index b24ba5480..36eefefb2 100644
--- a/src/CPFEM2.f90
+++ b/src/materialpoint2.f90
@@ -3,7 +3,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief needs a good name and description
 !--------------------------------------------------------------------------------------------------
-module CPFEM2
+module materialpoint2
   use parallelization
   use DAMASK_interface
   use prec
@@ -40,7 +40,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief Initialize all modules.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_initAll
+subroutine materialpoint_initAll
 
   call parallelization_init
   call DAMASK_interface_init                                                                        ! Spectral and FEM interface to commandline
@@ -68,21 +68,21 @@ subroutine CPFEM_initAll
   call material_init(restart=interface_restartInc>0)
   call phase_init
   call homogenization_init
-  call CPFEM_init
+  call materialpoint_init
   call config_deallocate
 
-end subroutine CPFEM_initAll
+end subroutine materialpoint_initAll
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Read restart information if needed.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_init
+subroutine materialpoint_init
 
   integer(HID_T) :: fileHandle
 
 
-  print'(/,1x,a)', '<<<+-  CPFEM init  -+>>>'; flush(IO_STDOUT)
+  print'(/,1x,a)', '<<<+-  materialpoint init  -+>>>'; flush(IO_STDOUT)
 
 
   if (interface_restartInc > 0) then
@@ -96,13 +96,13 @@ subroutine CPFEM_init
     call HDF5_closeFile(fileHandle)
   endif
 
-end subroutine CPFEM_init
+end subroutine materialpoint_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Write restart information.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_restartWrite
+subroutine materialpoint_restartWrite
 
   integer(HID_T) :: fileHandle
 
@@ -116,24 +116,24 @@ subroutine CPFEM_restartWrite
 
   call HDF5_closeFile(fileHandle)
 
-end subroutine CPFEM_restartWrite
+end subroutine materialpoint_restartWrite
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Forward data for new time increment.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_forward
+subroutine materialpoint_forward
 
   call homogenization_forward
   call phase_forward
 
-end subroutine CPFEM_forward
+end subroutine materialpoint_forward
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Trigger writing of results.
 !--------------------------------------------------------------------------------------------------
-subroutine CPFEM_results(inc,time)
+subroutine materialpoint_results(inc,time)
 
   integer,     intent(in) :: inc
   real(pReal), intent(in) :: time
@@ -146,6 +146,6 @@ subroutine CPFEM_results(inc,time)
   call results_finalizeIncrement
   call results_closeJobFile
 
-end subroutine CPFEM_results
+end subroutine materialpoint_results
 
-end module CPFEM2
+end module materialpoint2
diff --git a/src/mesh/DAMASK_mesh.f90 b/src/mesh/DAMASK_mesh.f90
index 065eca1cb..b066611d8 100644
--- a/src/mesh/DAMASK_mesh.f90
+++ b/src/mesh/DAMASK_mesh.f90
@@ -14,7 +14,7 @@ program DAMASK_mesh
   use parallelization
   use IO
   use math
-  use CPFEM2
+  use materialpoint2
   use config
   use discretization_mesh
   use FEM_Utilities
@@ -85,7 +85,7 @@ program DAMASK_mesh
 
 !--------------------------------------------------------------------------------------------------
 ! init DAMASK (all modules)
-  call CPFEM_initAll
+  call materialpoint_initAll()
   print'(/,1x,a)', '<<<+-  DAMASK_mesh init  -+>>>'; flush(IO_STDOUT)
 
 !---------------------------------------------------------------------
@@ -239,7 +239,7 @@ program DAMASK_mesh
 
   print'(/,1x,a)', '... writing initial configuration to file .................................'
   flush(IO_STDOUT)
-  call CPFEM_results(0,0.0_pReal)
+  call materialpoint_results(0,0.0_pReal)
 
   loadCaseLooping: do currentLoadCase = 1, size(loadCases)
     time0 = time                                                                                    ! load case start time
@@ -325,7 +325,7 @@ program DAMASK_mesh
       if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0) then                            ! at output frequency
         print'(/,1x,a)', '... writing results to file ...............................................'
         call FEM_mechanical_updateCoords
-        call CPFEM_results(totalIncsCounter,time)
+        call materialpoint_results(totalIncsCounter,time)
       end if
 
 

From 9979062c6ed35a2c2840bbf0af480766dcde4b67 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 24 Apr 2022 17:44:20 +0200
Subject: [PATCH 045/142] use correct location and capitalized preprocessor
 macro

---
 install/MarcMentat/2020/Marc_tools/include_linux64.patch    | 6 +++---
 install/MarcMentat/2021.2/Marc_tools/include_linux64.patch  | 6 +++---
 .../MarcMentat/2021.3.1/Marc_tools/include_linux64.patch    | 6 +++---
 3 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/install/MarcMentat/2020/Marc_tools/include_linux64.patch b/install/MarcMentat/2020/Marc_tools/include_linux64.patch
index 133ca07cb..043b887f0 100644
--- a/install/MarcMentat/2020/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2020/Marc_tools/include_linux64.patch
@@ -56,15 +56,15 @@
 +
 +# DAMASK compiler calls: additional flags are in line 2 OpenMP flags in line 3
 +DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 +DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
 +DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
  
diff --git a/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch b/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
index 452618457..e8dede2ea 100644
--- a/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2021.2/Marc_tools/include_linux64.patch
@@ -56,15 +56,15 @@
 +
 +# DAMASK compiler calls
 +DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.2 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.2 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.2 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
  
diff --git a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
index 4adec9db1..f0276bb62 100644
--- a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
@@ -55,15 +55,15 @@
 +
 +# DAMASK compiler calls
 +DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.3.1 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.3.1 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
-+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMarc4DAMASK=2020 -DDAMASKVERSION=$DAMASKVERSION \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2021.3.1 -DDAMASKVERSION=$DAMASKVERSION \
 + -qopenmp -qopenmp-threadprivate=compat\
 +  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
 +

From 1b9c0713cbe630ea8a67ebe534ee1a539f340268 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 24 Apr 2022 17:47:26 +0200
Subject: [PATCH 046/142] symlink was broken

---
 python/README    | 1 -
 python/README.md | 1 +
 2 files changed, 1 insertion(+), 1 deletion(-)
 delete mode 120000 python/README
 create mode 120000 python/README.md

diff --git a/python/README b/python/README
deleted file mode 120000
index 59a23c461..000000000
--- a/python/README
+++ /dev/null
@@ -1 +0,0 @@
-../README
\ No newline at end of file
diff --git a/python/README.md b/python/README.md
new file mode 120000
index 000000000..32d46ee88
--- /dev/null
+++ b/python/README.md
@@ -0,0 +1 @@
+../README.md
\ No newline at end of file

From 7a4097d52bab1f7dba48f8f569e6074a5fafcdd2 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 24 Apr 2022 18:50:23 +0200
Subject: [PATCH 047/142] Marc code belongs to Marc subfolder

---
 python/damask/solver/_marc.py  |  2 +-
 src/CMakeLists.txt             |  4 ---
 src/{ => Marc}/DAMASK_Marc.f90 | 59 ++++++++++++++++++++++++++++++----
 src/commercialFEM_fileList.f90 | 54 -------------------------------
 src/materialpoint.f90          |  2 +-
 5 files changed, 55 insertions(+), 66 deletions(-)
 rename src/{ => Marc}/DAMASK_Marc.f90 (91%)
 delete mode 100644 src/commercialFEM_fileList.f90

diff --git a/python/damask/solver/_marc.py b/python/damask/solver/_marc.py
index 135736d14..3d006d27b 100644
--- a/python/damask/solver/_marc.py
+++ b/python/damask/solver/_marc.py
@@ -64,7 +64,7 @@ class Marc:
             Defaults to ''.
 
         """
-        usersub = (self.damask_root/'src/DAMASK_Marc').with_suffix('.f90' if compile else '.marc')
+        usersub = (self.damask_root/'src/Marc/DAMASK_Marc').with_suffix('.f90' if compile else '.marc')
         if not usersub.is_file():
             raise FileNotFoundError(f'subroutine ({"source" if compile else "binary"}) "{usersub}" not found')
 
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index ff24066de..0d1f71b30 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -6,11 +6,7 @@ endif()
 
 file(GLOB damask-sources CONFIGURE_DEPENDS *.f90 *.c)
 
-# probably we should have a subfolder for MSC.Marc
 list(FILTER damask-sources EXCLUDE REGEX ".*materialpoint.f90")
-list(FILTER damask-sources EXCLUDE REGEX ".*DAMASK_Marc.*.f90")
-list(FILTER damask-sources EXCLUDE REGEX ".*commercialFEM_fileList.*.f90")
-
 
 if(PROJECT_NAME STREQUAL "damask-grid")
     set(executable-name "DAMASK_grid")
diff --git a/src/DAMASK_Marc.f90 b/src/Marc/DAMASK_Marc.f90
similarity index 91%
rename from src/DAMASK_Marc.f90
rename to src/Marc/DAMASK_Marc.f90
index 22e6261ca..da9702dc6 100644
--- a/src/DAMASK_Marc.f90
+++ b/src/Marc/DAMASK_Marc.f90
@@ -15,7 +15,7 @@
 #define MARC4DAMASK Marc4DAMASK
 #endif
 
-#include "prec.f90"
+#include "../prec.f90"
 
 module DAMASK_interface
   use prec
@@ -139,8 +139,55 @@ end function solverIsSymmetric
 
 end module DAMASK_interface
 
-
-#include "commercialFEM_fileList.f90"
+#include "../parallelization.f90"
+#include "../constants.f90"
+#include "../IO.f90"
+#include "../YAML_types.f90"
+#include "../YAML_parse.f90"
+#include "../HDF5_utilities.f90"
+#include "../results.f90"
+#include "../config.f90"
+#include "../LAPACK_interface.f90"
+#include "../math.f90"
+#include "../rotations.f90"
+#include "../polynomials.f90"
+#include "../lattice.f90"
+#include "../element.f90"
+#include "../geometry_plastic_nonlocal.f90"
+#include "../discretization.f90"
+#include "discretization_Marc.f90"
+#include "../material.f90"
+#include "../phase.f90"
+#include "../phase_mechanical.f90"
+#include "../phase_mechanical_elastic.f90"
+#include "../phase_mechanical_plastic.f90"
+#include "../phase_mechanical_plastic_none.f90"
+#include "../phase_mechanical_plastic_isotropic.f90"
+#include "../phase_mechanical_plastic_phenopowerlaw.f90"
+#include "../phase_mechanical_plastic_kinehardening.f90"
+#include "../phase_mechanical_plastic_dislotwin.f90"
+#include "../phase_mechanical_plastic_dislotungsten.f90"
+#include "../phase_mechanical_plastic_nonlocal.f90"
+#include "../phase_mechanical_eigen.f90"
+#include "../phase_mechanical_eigen_cleavageopening.f90"
+#include "../phase_mechanical_eigen_thermalexpansion.f90"
+#include "../phase_thermal.f90"
+#include "../phase_thermal_dissipation.f90"
+#include "../phase_thermal_externalheat.f90"
+#include "../phase_damage.f90"
+#include "../phase_damage_isobrittle.f90"
+#include "../phase_damage_anisobrittle.f90"
+#include "../homogenization.f90"
+#include "../homogenization_mechanical.f90"
+#include "../homogenization_mechanical_pass.f90"
+#include "../homogenization_mechanical_isostrain.f90"
+#include "../homogenization_mechanical_RGC.f90"
+#include "../homogenization_thermal.f90"
+#include "../homogenization_thermal_pass.f90"
+#include "../homogenization_thermal_isotemperature.f90"
+#include "../homogenization_damage.f90"
+#include "../homogenization_damage_pass.f90"
+#include "../materialpoint.f90"
 
 !--------------------------------------------------------------------------------------------------
 !> @brief This is the MSC.Marc user subroutine for defining material behavior
@@ -214,8 +261,8 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
 ! Marc common blocks are in fixed format so they have to be reformated to free format (f90)
 ! Beware of changes in newer Marc versions
 
-#include QUOTE(PASTE(./Marc/include/concom,MARC4DAMASK))                                            ! concom is needed for inc, lovl
-#include QUOTE(PASTE(./Marc/include/creeps,MARC4DAMASK))                                            ! creeps is needed for timinc (time increment)
+#include QUOTE(PASTE(include/concom,MARC4DAMASK))                                                   ! concom is needed for inc, lovl
+#include QUOTE(PASTE(include/creeps,MARC4DAMASK))                                                   ! creeps is needed for timinc (time increment)
 
   logical :: cutBack
   real(pReal), dimension(6) ::   stress
@@ -367,7 +414,7 @@ subroutine uedinc(inc,incsub)
   integer :: n, nqncomp, nqdatatype
   integer, save :: inc_written
   real(pReal), allocatable, dimension(:,:) :: d_n
-#include QUOTE(PASTE(./Marc/include/creeps,MARC4DAMASK))                                            ! creeps is needed for timinc (time increment)
+#include QUOTE(PASTE(include/creeps,MARC4DAMASK))                                                   ! creeps is needed for timinc (time increment)
 
 
   if (inc > inc_written) then
diff --git a/src/commercialFEM_fileList.f90 b/src/commercialFEM_fileList.f90
deleted file mode 100644
index 8bcf2f454..000000000
--- a/src/commercialFEM_fileList.f90
+++ /dev/null
@@ -1,54 +0,0 @@
-!--------------------------------------------------------------------------------------------------
-!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief all DAMASK files without solver
-!> @details List of files needed by MSC.Marc
-!--------------------------------------------------------------------------------------------------
-#include "parallelization.f90"
-#include "constants.f90"
-#include "IO.f90"
-#include "YAML_types.f90"
-#include "YAML_parse.f90"
-#include "HDF5_utilities.f90"
-#include "results.f90"
-#include "config.f90"
-#include "LAPACK_interface.f90"
-#include "math.f90"
-#include "rotations.f90"
-#include "polynomials.f90"
-#include "lattice.f90"
-#include "element.f90"
-#include "geometry_plastic_nonlocal.f90"
-#include "discretization.f90"
-#include "Marc/discretization_Marc.f90"
-#include "material.f90"
-#include "phase.f90"
-#include "phase_mechanical.f90"
-#include "phase_mechanical_elastic.f90"
-#include "phase_mechanical_plastic.f90"
-#include "phase_mechanical_plastic_none.f90"
-#include "phase_mechanical_plastic_isotropic.f90"
-#include "phase_mechanical_plastic_phenopowerlaw.f90"
-#include "phase_mechanical_plastic_kinehardening.f90"
-#include "phase_mechanical_plastic_dislotwin.f90"
-#include "phase_mechanical_plastic_dislotungsten.f90"
-#include "phase_mechanical_plastic_nonlocal.f90"
-#include "phase_mechanical_eigen.f90"
-#include "phase_mechanical_eigen_cleavageopening.f90"
-#include "phase_mechanical_eigen_thermalexpansion.f90"
-#include "phase_thermal.f90"
-#include "phase_thermal_dissipation.f90"
-#include "phase_thermal_externalheat.f90"
-#include "phase_damage.f90"
-#include "phase_damage_isobrittle.f90"
-#include "phase_damage_anisobrittle.f90"
-#include "homogenization.f90"
-#include "homogenization_mechanical.f90"
-#include "homogenization_mechanical_pass.f90"
-#include "homogenization_mechanical_isostrain.f90"
-#include "homogenization_mechanical_RGC.f90"
-#include "homogenization_thermal.f90"
-#include "homogenization_thermal_pass.f90"
-#include "homogenization_thermal_isotemperature.f90"
-#include "homogenization_damage.f90"
-#include "homogenization_damage_pass.f90"
-#include "materialpoint.f90"
diff --git a/src/materialpoint.f90 b/src/materialpoint.f90
index 743113036..1bf572bb0 100644
--- a/src/materialpoint.f90
+++ b/src/materialpoint.f90
@@ -131,7 +131,7 @@ end subroutine materialpoint_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief perform initialization at first call, update variables and call the actual material model
+!> @brief Update variables and call the material model.
 !--------------------------------------------------------------------------------------------------
 subroutine materialpoint_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyStress, jacobian)
 

From b7a70ffe61f49cd05b2bea636aa4ca7146814803 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 24 Apr 2022 20:35:37 +0200
Subject: [PATCH 048/142] new location

---
 .gitlab-ci.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 3c736136c..2c21b8d88 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -164,8 +164,8 @@ setup_Marc:
     - cd $(mktemp -d)
     - cp ${CI_PROJECT_DIR}/examples/Marc/* .
     - python3 -c "import damask;damask.solver.Marc().submit_job('r-value','texture',True,'h')"
-    - mkdir ${TESTROOT}/src
-    - mv ${CI_PROJECT_DIR}/src/DAMASK_Marc.marc ${TESTROOT}/src
+    - mkdir -p ${TESTROOT}/src/Marc
+    - mv ${CI_PROJECT_DIR}/src/Marc/DAMASK_Marc.marc ${TESTROOT}/src/Marc
 
 
 ###################################################################################################

From b4c6ca64fcfabdd98a8819e44281edeb1dbc3cdc Mon Sep 17 00:00:00 2001
From: Daniel Otto de Mentock <d.mentock@mpie.de>
Date: Mon, 25 Apr 2022 12:00:54 +0200
Subject: [PATCH 049/142] replaced setup.py with setup.cfg file modified
 .gitlab-ci.yml file to strip away "v" from git describe <commit> result

---
 .gitlab-ci.yml   |  3 ++-
 python/setup.cfg | 31 +++++++++++++++++++++++++++++++
 python/setup.py  | 36 ------------------------------------
 3 files changed, 33 insertions(+), 37 deletions(-)
 create mode 100644 python/setup.cfg
 delete mode 100644 python/setup.py

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 3c736136c..89c22a2f8 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -233,7 +233,8 @@ update_revision:
     - cd $(mktemp -d)
     - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
     - git pull
-    - export VERSION=$(git describe ${CI_COMMIT_SHA})
+    - VERSION=$(git describe ${CI_COMMIT_SHA})
+    - export VERSION="${VERSION:1:-1}"
     - echo ${VERSION} > python/damask/VERSION
     - >
        git diff-index --quiet HEAD ||
diff --git a/python/setup.cfg b/python/setup.cfg
new file mode 100644
index 000000000..89a3cacf5
--- /dev/null
+++ b/python/setup.cfg
@@ -0,0 +1,31 @@
+[metadata]
+name = damask
+version = file: damask/VERSION
+author = The DAMASK team
+author_email = damask@mpie.de
+url = https://damask.mpie.de
+description = DAMASK processing tools
+long_description = Pre- and post-processing tools for DAMASK
+license: AGPL3
+classifiers =
+    Intended Audience :: Science/Research
+    Topic :: Scientific/Engineering
+    Programming Language :: Python :: 3
+    License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)
+    Operating System :: OS Independent
+
+[options]
+packages = damask
+zip_safe = false
+include_package_data = true
+python_requires = >= 3.8
+install_requires =
+    importlib-metadata; python_version<"3.8"
+    pandas; python_version<="0.24"                                                                           # requires numpy
+    numpy; python_version<="1.17"                                                                            # needed for default_rng
+    scipy; python_version<="1.2"
+    h5py; python_version<="2.9"                                                                              # requires numpy
+    vtk; python_version<="8.1"
+    matplotlib; python_version<="3.0"                                                                        # requires numpy, pillow
+    pyyaml; python_version<="3.12"
+setup_requires = setuptools
diff --git a/python/setup.py b/python/setup.py
deleted file mode 100644
index abb8053a9..000000000
--- a/python/setup.py
+++ /dev/null
@@ -1,36 +0,0 @@
-import setuptools
-from pathlib import Path
-import re
-
-# https://www.python.org/dev/peps/pep-0440
-with open(Path(__file__).parent/'damask/VERSION') as f:
-    version = re.sub(r'(-([^-]*)).*$',r'.\2',re.sub(r'^v(\d+\.\d+(\.\d+)?)',r'\1',f.readline().strip()))
-
-setuptools.setup(
-    name='damask',
-    version=version,
-    author='The DAMASK team',
-    author_email='damask@mpie.de',
-    description='DAMASK processing tools',
-    long_description='Pre- and post-processing tools for DAMASK',
-    url='https://damask.mpie.de',
-    packages=setuptools.find_packages(),
-    include_package_data=True,
-    python_requires = '>=3.8',
-    install_requires = [
-        'pandas>=0.24',                                                                             # requires numpy
-        'numpy>=1.17',                                                                              # needed for default_rng
-        'scipy>=1.2',
-        'h5py>=2.9',                                                                                # requires numpy
-        'vtk>=8.1',
-        'matplotlib>=3.0',                                                                          # requires numpy, pillow
-        'pyyaml>=3.12'
-    ],
-    classifiers = [
-        'Intended Audience :: Science/Research',
-        'Topic :: Scientific/Engineering',
-        'Programming Language :: Python :: 3',
-        'License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)',
-        'Operating System :: OS Independent',
-    ],
-)

From 59668d2910d203e570a7361f312fbbb130d79cf8 Mon Sep 17 00:00:00 2001
From: Daniel Otto de Mentock <d.mentock@mpie.de>
Date: Mon, 25 Apr 2022 14:58:15 +0200
Subject: [PATCH 050/142] removed zip_safe = false entry from setup.cfg

---
 .gitlab-ci.yml   | 2 +-
 python/setup.cfg | 9 ++++-----
 2 files changed, 5 insertions(+), 6 deletions(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 89c22a2f8..07bad3a12 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -234,7 +234,7 @@ update_revision:
     - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
     - git pull
     - VERSION=$(git describe ${CI_COMMIT_SHA})
-    - export VERSION="${VERSION:1:-1}"
+    - export VERSION="${VERSION:1}"
     - echo ${VERSION} > python/damask/VERSION
     - >
        git diff-index --quiet HEAD ||
diff --git a/python/setup.cfg b/python/setup.cfg
index 89a3cacf5..30107fd10 100644
--- a/python/setup.cfg
+++ b/python/setup.cfg
@@ -16,16 +16,15 @@ classifiers =
 
 [options]
 packages = damask
-zip_safe = false
 include_package_data = true
 python_requires = >= 3.8
 install_requires =
     importlib-metadata; python_version<"3.8"
-    pandas; python_version<="0.24"                                                                           # requires numpy
-    numpy; python_version<="1.17"                                                                            # needed for default_rng
+    pandas; python_version<="0.24"                                                                  # requires numpy
+    numpy; python_version<="1.17"                                                                   # needed for default_rng
     scipy; python_version<="1.2"
-    h5py; python_version<="2.9"                                                                              # requires numpy
+    h5py; python_version<="2.9"                                                                     # requires numpy
     vtk; python_version<="8.1"
-    matplotlib; python_version<="3.0"                                                                        # requires numpy, pillow
+    matplotlib; python_version<="3.0"                                                               # requires numpy, pillow
     pyyaml; python_version<="3.12"
 setup_requires = setuptools

From 51996a707e33bbadeb4df5abeefe50e4bbd03af0 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Tue, 26 Apr 2022 11:05:02 +0200
Subject: [PATCH 051/142] [skip ci] updated version information after
 successful test of 3.0.0-alpha6-252-g59668d291

---
 python/damask/VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/VERSION b/python/damask/VERSION
index 17295dc62..cd494347c 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-v3.0.0-alpha6-249-gd2cf972b2
+3.0.0-alpha6-252-g59668d291

From dece12a1a6536ad74c15238fe7f37df3e177c09c Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Tue, 26 Apr 2022 12:19:13 -0400
Subject: [PATCH 052/142] remove unused CLI module inclusion

---
 src/config.f90             | 2 +-
 src/mesh/mesh_mech_FEM.f90 | 1 -
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/config.f90 b/src/config.f90
index 767e3e6c9..78723c19f 100644
--- a/src/config.f90
+++ b/src/config.f90
@@ -1,6 +1,6 @@
 !--------------------------------------------------------------------------------------------------
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief Read in the material, numerics & debug configuration from their respective file
+!> @brief Read in the configuration of material, numerics, and debug from their respective file
 !--------------------------------------------------------------------------------------------------
 module config
   use IO
diff --git a/src/mesh/mesh_mech_FEM.f90 b/src/mesh/mesh_mech_FEM.f90
index 474faa4ae..5f02011eb 100644
--- a/src/mesh/mesh_mech_FEM.f90
+++ b/src/mesh/mesh_mech_FEM.f90
@@ -20,7 +20,6 @@ module mesh_mechanical_FEM
   use FEM_utilities
   use discretization
   use discretization_mesh
-  use CLI
   use config
   use IO
   use FEM_quadrature

From af8003525a9f51107a236530bd8a6fb4df8d6099 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Wed, 27 Apr 2022 01:01:01 +0200
Subject: [PATCH 053/142] [skip ci] updated version information after
 successful test of 3.0.0-alpha6-258-gea7c8ef23

---
 python/damask/VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/VERSION b/python/damask/VERSION
index cd494347c..b162a769d 100644
--- a/python/damask/VERSION
+++ b/python/damask/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-252-g59668d291
+3.0.0-alpha6-258-gea7c8ef23

From 8b3a0982c6cdc052062c9a576bb60dc69cd7cba8 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Wed, 27 Apr 2022 05:58:05 +0200
Subject: [PATCH 054/142] rename was missing (is already in code)

---
 examples/config/debug.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/config/debug.yaml b/examples/config/debug.yaml
index 900873b25..fef3cedeb 100644
--- a/examples/config/debug.yaml
+++ b/examples/config/debug.yaml
@@ -1,5 +1,5 @@
 phase: [basic, extensive, selective]
-CPFEM: [basic, extensive, selective]
+materialpoint: [basic, extensive, selective]
 
 # options for selective debugging
 element: 1

From 45fdd03ecdd56f26d8589d18f38b073d6b63efbb Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Wed, 27 Apr 2022 06:05:06 +0200
Subject: [PATCH 055/142] main file at root

---
 .gitlab-ci.yml        | 7 +++----
 VERSION               | 2 +-
 python/damask/VERSION | 2 +-
 3 files changed, 5 insertions(+), 6 deletions(-)
 mode change 120000 => 100644 VERSION
 mode change 100644 => 120000 python/damask/VERSION

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 07bad3a12..d740bb2eb 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -233,12 +233,11 @@ update_revision:
     - cd $(mktemp -d)
     - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
     - git pull
-    - VERSION=$(git describe ${CI_COMMIT_SHA})
-    - export VERSION="${VERSION:1}"
-    - echo ${VERSION} > python/damask/VERSION
+    - exportVERSION=$(git describe ${CI_COMMIT_SHA})
+    - echo ${VERSION:1} > VERSION
     - >
        git diff-index --quiet HEAD ||
-       git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION"
+       git commit VERSION -m "[skip ci] updated version information after successful test of $VERSION"
     - if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
   only:
     - development
diff --git a/VERSION b/VERSION
deleted file mode 120000
index 5d364b3ae..000000000
--- a/VERSION
+++ /dev/null
@@ -1 +0,0 @@
-python/damask/VERSION
\ No newline at end of file
diff --git a/VERSION b/VERSION
new file mode 100644
index 000000000..b162a769d
--- /dev/null
+++ b/VERSION
@@ -0,0 +1 @@
+3.0.0-alpha6-258-gea7c8ef23
diff --git a/python/damask/VERSION b/python/damask/VERSION
deleted file mode 100644
index b162a769d..000000000
--- a/python/damask/VERSION
+++ /dev/null
@@ -1 +0,0 @@
-3.0.0-alpha6-258-gea7c8ef23
diff --git a/python/damask/VERSION b/python/damask/VERSION
new file mode 120000
index 000000000..558194c5a
--- /dev/null
+++ b/python/damask/VERSION
@@ -0,0 +1 @@
+../../VERSION
\ No newline at end of file

From ae9ffe99248184d6d3938003056a80c31ee2128d Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Wed, 27 Apr 2022 06:50:22 +0200
Subject: [PATCH 056/142] pip-compatible version string

---
 .github/workflows/Python.yml | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/.github/workflows/Python.yml b/.github/workflows/Python.yml
index 3b6bb0df4..9329fb6fc 100644
--- a/.github/workflows/Python.yml
+++ b/.github/workflows/Python.yml
@@ -26,6 +26,12 @@ jobs:
           python -m pip install --upgrade pip
           pip install pytest pandas scipy h5py vtk matplotlib pyyaml
 
+      - name: Strip git hash (Unix)
+        if: runner.os != 'Windows'
+        run: |
+          export VERSION=$(cat VERSION)
+          echo ${VERSION%-*} > VERSION
+
       - name: Install and run unit tests (Unix)
         if: runner.os != 'Windows'
         run: |

From 831cd42842cf99e161fd3e7c6d77a0a348de2276 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Wed, 27 Apr 2022 10:09:51 +0200
Subject: [PATCH 057/142] [skip ci] updated version information after
 successful test of

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index b162a769d..8b1378917 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-258-gea7c8ef23
+

From 8f0240c67bd6ff832b22c77435e790732b71f245 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Wed, 27 Apr 2022 08:59:55 -0400
Subject: [PATCH 058/142] avoid option clash in
 Orientation.from_fiber_component

---
 python/damask/_rotation.py       | 14 +++++++-------
 python/tests/test_Orientation.py |  4 ++--
 2 files changed, 9 insertions(+), 9 deletions(-)

diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py
index 2963925c4..c0fea6a92 100644
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@@ -1096,8 +1096,8 @@ class Rotation:
 
 
     @staticmethod
-    def from_fiber_component(alpha: IntSequence,
-                             beta: IntSequence,
+    def from_fiber_component(crystal: IntSequence,
+                             sample: IntSequence,
                              sigma: float = 0.0,
                              shape: Union[int, IntSequence] = None,
                              degrees: bool = True,
@@ -1107,9 +1107,9 @@ class Rotation:
 
         Parameters
         ----------
-        alpha : numpy.ndarray, shape (2)
+        crystal : numpy.ndarray, shape (2)
             Polar coordinates (phi from x, theta from z) of fiber direction in crystal frame.
-        beta : numpy.ndarray, shape (2)
+        sample : numpy.ndarray, shape (2)
             Polar coordinates (phi from x, theta from z) of fiber direction in sample frame.
         sigma : float, optional
             Standard deviation of (Gaussian) misorientation distribution.
@@ -1117,15 +1117,15 @@ class Rotation:
         shape : int or sequence of ints, optional
             Shape of the returned array. Defaults to None, which gives a scalar.
         degrees : bool, optional
-            sigma, alpha, and beta are given in degrees.
+            sigma and polar coordinates are given in degrees.
         rng_seed : {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
             A seed to initialize the BitGenerator.
             Defaults to None, i.e. unpredictable entropy will be pulled from the OS.
 
         """
         rng = np.random.default_rng(rng_seed)
-        sigma_,alpha_,beta_ = (np.radians(coordinate) for coordinate in (sigma,alpha,beta)) if degrees else \
-                              map(np.array, (sigma,alpha,beta))
+        sigma_,alpha_,beta_ = (np.radians(coordinate) for coordinate in (sigma,crystal,sample)) if degrees else \
+                              map(np.array, (sigma,crystal,sample))
 
         d_cr  = np.array([np.sin(alpha_[0])*np.cos(alpha_[1]), np.sin(alpha_[0])*np.sin(alpha_[1]), np.cos(alpha_[0])])
         d_lab = np.array([np.sin( beta_[0])*np.cos( beta_[1]), np.sin( beta_[0])*np.sin( beta_[1]), np.cos( beta_[0])])
diff --git a/python/tests/test_Orientation.py b/python/tests/test_Orientation.py
index 4a7b549fd..f1dcdc478 100644
--- a/python/tests/test_Orientation.py
+++ b/python/tests/test_Orientation.py
@@ -150,9 +150,9 @@ class TestOrientation:
                    == np.eye(3))
 
     def test_from_fiber_component(self):
-        r = Rotation.from_fiber_component(alpha=np.zeros(2),beta=np.zeros(2),
+        r = Rotation.from_fiber_component(crystal=np.zeros(2),sample=np.zeros(2),
                                           sigma=0.0,shape=1,rng_seed=0)
-        assert np.all(Orientation.from_fiber_component(alpha=np.zeros(2),beta=np.zeros(2),
+        assert np.all(Orientation.from_fiber_component(crystal=np.zeros(2),sample=np.zeros(2),
                                                        sigma=0.0,shape=None,rng_seed=0,family='triclinic').quaternion
                    == r.quaternion)
 

From e0d285920226c53634ced57b42582736a3a68031 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Wed, 27 Apr 2022 17:25:39 +0200
Subject: [PATCH 059/142] better test coverage

---
 python/damask/_rotation.py       | 2 +-
 python/tests/test_Orientation.py | 8 +++++---
 2 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py
index c0fea6a92..f138fbb8a 100644
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@@ -551,7 +551,7 @@ class Rotation:
         Parameters
         ----------
         degrees : bool, optional
-            Return angles in degrees.
+            Return angles in degrees. Defaults to False.
 
         Returns
         -------
diff --git a/python/tests/test_Orientation.py b/python/tests/test_Orientation.py
index f1dcdc478..729967539 100644
--- a/python/tests/test_Orientation.py
+++ b/python/tests/test_Orientation.py
@@ -150,10 +150,12 @@ class TestOrientation:
                    == np.eye(3))
 
     def test_from_fiber_component(self):
-        r = Rotation.from_fiber_component(crystal=np.zeros(2),sample=np.zeros(2),
+        crystal = np.random.rand(2) * [180,360]
+        sample = np.random.rand(2) * [180,360]
+        r = Rotation.from_fiber_component(crystal=crystal,sample=sample,
                                           sigma=0.0,shape=1,rng_seed=0)
-        assert np.all(Orientation.from_fiber_component(crystal=np.zeros(2),sample=np.zeros(2),
-                                                       sigma=0.0,shape=None,rng_seed=0,family='triclinic').quaternion
+        assert np.all(Orientation.from_fiber_component(crystal=crystal,sample=sample,
+                                                       sigma=0.0,shape=None,rng_seed=0,lattice='cI').quaternion
                    == r.quaternion)
 
     @pytest.mark.parametrize('kwargs',[

From 5776891b7585507cd23053d2888b6725de7b3ab8 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Wed, 27 Apr 2022 22:49:33 +0200
Subject: [PATCH 060/142] typo: missing space

---
 .gitlab-ci.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index d740bb2eb..c19d36f35 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -233,7 +233,7 @@ update_revision:
     - cd $(mktemp -d)
     - git clone -q git@git.damask.mpie.de:damask/DAMASK.git .
     - git pull
-    - exportVERSION=$(git describe ${CI_COMMIT_SHA})
+    - export VERSION=$(git describe ${CI_COMMIT_SHA})
     - echo ${VERSION:1} > VERSION
     - >
        git diff-index --quiet HEAD ||

From 07b95a3decc8fc1089ce948f0480a5425116cf73 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Thu, 28 Apr 2022 01:12:34 +0200
Subject: [PATCH 061/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-266-g5776891b7

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 8b1378917..c5ac07ef6 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-
+3.0.0-alpha6-266-g5776891b7

From 5c4d48115517b3dff0f353f1ba8d1cea5d12838b Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 28 Apr 2022 01:33:33 +0200
Subject: [PATCH 062/142] common order is theta,phi

---
 python/damask/_rotation.py    | 24 ++++++++++++++++++------
 python/tests/test_Rotation.py |  4 ++--
 2 files changed, 20 insertions(+), 8 deletions(-)

diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py
index f138fbb8a..083bea72a 100644
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@@ -1108,9 +1108,11 @@ class Rotation:
         Parameters
         ----------
         crystal : numpy.ndarray, shape (2)
-            Polar coordinates (phi from x, theta from z) of fiber direction in crystal frame.
+            Polar coordinates (polar angle θ from [0 0 1], azimuthal angle φ from [1 0 0])
+            of fiber direction in crystal frame.
         sample : numpy.ndarray, shape (2)
-            Polar coordinates (phi from x, theta from z) of fiber direction in sample frame.
+            Polar coordinates (polar angle θ from z, azimuthal angle φ from x)
+            of fiber direction in sample frame.
         sigma : float, optional
             Standard deviation of (Gaussian) misorientation distribution.
             Defaults to 0.
@@ -1122,13 +1124,23 @@ class Rotation:
             A seed to initialize the BitGenerator.
             Defaults to None, i.e. unpredictable entropy will be pulled from the OS.
 
+        Notes
+        -----
+        Polar coordinates follow the conventions typically used in physics,
+        see https://en.wikipedia.org/wiki/Spherical_coordinate_system.
+
+        The common ranges are 0≤θ≤π and 0≤φ≤2π for a unique set of coordinates.
+
+        Examples
+        --------
+
         """
         rng = np.random.default_rng(rng_seed)
-        sigma_,alpha_,beta_ = (np.radians(coordinate) for coordinate in (sigma,crystal,sample)) if degrees else \
-                              map(np.array, (sigma,crystal,sample))
+        sigma_,alpha,beta = (np.radians(coordinate) for coordinate in (sigma,crystal,sample)) if degrees else \
+                             map(np.array, (sigma,crystal,sample))
 
-        d_cr  = np.array([np.sin(alpha_[0])*np.cos(alpha_[1]), np.sin(alpha_[0])*np.sin(alpha_[1]), np.cos(alpha_[0])])
-        d_lab = np.array([np.sin( beta_[0])*np.cos( beta_[1]), np.sin( beta_[0])*np.sin( beta_[1]), np.cos( beta_[0])])
+        d_cr  = np.array([np.sin(alpha[1])*np.cos(alpha[0]), np.sin(alpha[1])*np.sin(alpha[0]), np.cos(alpha[1])])
+        d_lab = np.array([np.sin( beta[1])*np.cos( beta[0]), np.sin( beta[1])*np.sin( beta[0]), np.cos( beta[1])])
         ax_align = np.append(np.cross(d_lab,d_cr), np.arccos(np.dot(d_lab,d_cr)))
         if np.isclose(ax_align[3],0.0): ax_align[:3] = np.array([1,0,0])
         R_align  = Rotation.from_axis_angle(ax_align if ax_align[3] > 0.0 else -ax_align,normalize=True) # rotate fiber axis from sample to crystal frame
diff --git a/python/tests/test_Rotation.py b/python/tests/test_Rotation.py
index a9b8b36f0..cb58c4452 100644
--- a/python/tests/test_Rotation.py
+++ b/python/tests/test_Rotation.py
@@ -1080,8 +1080,8 @@ class TestRotation:
             alpha = np.random.random()*2*np.pi,np.arccos(np.random.random())
             beta  = np.random.random()*2*np.pi,np.arccos(np.random.random())
 
-            f_in_C = np.array([np.sin(alpha[0])*np.cos(alpha[1]), np.sin(alpha[0])*np.sin(alpha[1]), np.cos(alpha[0])])
-            f_in_S = np.array([np.sin(beta[0] )*np.cos(beta[1] ), np.sin(beta[0] )*np.sin(beta[1] ), np.cos(beta[0] )])
+            f_in_C = np.array([np.sin(alpha[1])*np.cos(alpha[0]), np.sin(alpha[1])*np.sin(alpha[0]), np.cos(alpha[1])])
+            f_in_S = np.array([np.sin(beta[1] )*np.cos(beta[0] ), np.sin(beta[1] )*np.sin(beta[0] ), np.cos(beta[1] )])
             ax = np.append(np.cross(f_in_C,f_in_S), - np.arccos(np.dot(f_in_C,f_in_S)))
             n = Rotation.from_axis_angle(ax if ax[3] > 0.0 else ax*-1.0 ,normalize=True)           # rotation to align fiber axis in crystal and sample system
 

From a0455cadf32edad084f85c4f4cb3b57d1b5ff624 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 28 Apr 2022 15:35:50 +0200
Subject: [PATCH 063/142] consistently have input in radians

---
 python/damask/_rotation.py    | 16 ++++++++++------
 python/tests/test_Rotation.py |  2 +-
 2 files changed, 11 insertions(+), 7 deletions(-)

diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py
index 083bea72a..7c183ff98 100644
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@@ -1010,7 +1010,7 @@ class Rotation:
     def from_ODF(weights: np.ndarray,
                  phi: np.ndarray,
                  shape: Union[int, IntSequence] = None,
-                 degrees: bool = True,
+                 degrees: bool = False,
                  fractions: bool = True,
                  rng_seed: NumpyRngSeed = None) -> 'Rotation':
         """
@@ -1063,7 +1063,7 @@ class Rotation:
     def from_spherical_component(center: 'Rotation',
                                  sigma: float,
                                  shape: Union[int, IntSequence] = None,
-                                 degrees: bool = True,
+                                 degrees: bool = False,
                                  rng_seed: NumpyRngSeed = None) -> 'Rotation':
         """
         Initialize with samples from a Gaussian distribution around a given center.
@@ -1100,7 +1100,7 @@ class Rotation:
                              sample: IntSequence,
                              sigma: float = 0.0,
                              shape: Union[int, IntSequence] = None,
-                             degrees: bool = True,
+                             degrees: bool = False,
                              rng_seed: NumpyRngSeed = None):
         """
         Initialize with samples from a Gaussian distribution around a given direction.
@@ -1126,10 +1126,14 @@ class Rotation:
 
         Notes
         -----
-        Polar coordinates follow the conventions typically used in physics,
-        see https://en.wikipedia.org/wiki/Spherical_coordinate_system.
+        The default crystal direction (θ=0,φ=0) direction is [0 0 1],
+        the default sample direction (θ=0,φ=0) is z.
 
-        The common ranges are 0≤θ≤π and 0≤φ≤2π for a unique set of coordinates.
+        Polar coordinates follow the ISO 80000-2:2019 convention
+        typically used in physics.
+        See https://en.wikipedia.org/wiki/Spherical_coordinate_system.
+
+        Ranges 0≤θ≤π and 0≤φ≤2π give a unique set of coordinates.
 
         Examples
         --------
diff --git a/python/tests/test_Rotation.py b/python/tests/test_Rotation.py
index cb58c4452..2db08bc69 100644
--- a/python/tests/test_Rotation.py
+++ b/python/tests/test_Rotation.py
@@ -1061,7 +1061,7 @@ class TestRotation:
         p = []
         for run in range(5):
             c = Rotation.from_random()
-            o = Rotation.from_spherical_component(c,sigma,shape)
+            o = Rotation.from_spherical_component(c,sigma,shape,degrees=True)
             _, angles = c.misorientation(o).as_axis_angle(pair=True,degrees=True)
             angles[::2] *= -1                                                                       # flip angle for every second to symmetrize distribution
 

From 06cef4292767d067a3b57c25de909f21ad65790e Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 28 Apr 2022 15:56:24 +0200
Subject: [PATCH 064/142] use physical/ISO convention

---
 python/damask/_rotation.py    | 5 +++--
 python/tests/test_Rotation.py | 8 ++++----
 2 files changed, 7 insertions(+), 6 deletions(-)

diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py
index 7c183ff98..a0baf1a0b 100644
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@@ -1137,14 +1137,15 @@ class Rotation:
 
         Examples
         --------
+        tbd
 
         """
         rng = np.random.default_rng(rng_seed)
         sigma_,alpha,beta = (np.radians(coordinate) for coordinate in (sigma,crystal,sample)) if degrees else \
                              map(np.array, (sigma,crystal,sample))
 
-        d_cr  = np.array([np.sin(alpha[1])*np.cos(alpha[0]), np.sin(alpha[1])*np.sin(alpha[0]), np.cos(alpha[1])])
-        d_lab = np.array([np.sin( beta[1])*np.cos( beta[0]), np.sin( beta[1])*np.sin( beta[0]), np.cos( beta[1])])
+        d_cr  = np.array([np.sin(alpha[0])*np.cos(alpha[1]), np.sin(alpha[0])*np.sin(alpha[1]), np.cos(alpha[0])])
+        d_lab = np.array([np.sin( beta[0])*np.cos( beta[1]), np.sin( beta[0])*np.sin( beta[1]), np.cos( beta[0])])
         ax_align = np.append(np.cross(d_lab,d_cr), np.arccos(np.dot(d_lab,d_cr)))
         if np.isclose(ax_align[3],0.0): ax_align[:3] = np.array([1,0,0])
         R_align  = Rotation.from_axis_angle(ax_align if ax_align[3] > 0.0 else -ax_align,normalize=True) # rotate fiber axis from sample to crystal frame
diff --git a/python/tests/test_Rotation.py b/python/tests/test_Rotation.py
index 2db08bc69..c9dfc68b8 100644
--- a/python/tests/test_Rotation.py
+++ b/python/tests/test_Rotation.py
@@ -1077,11 +1077,11 @@ class TestRotation:
     def test_from_fiber_component(self,sigma,shape):
         p = []
         for run in range(5):
-            alpha = np.random.random()*2*np.pi,np.arccos(np.random.random())
-            beta  = np.random.random()*2*np.pi,np.arccos(np.random.random())
+            alpha = np.arccos(np.random.random()),np.random.random()*2*np.pi
+            beta  = np.arccos(np.random.random()),np.random.random()*2*np.pi
 
-            f_in_C = np.array([np.sin(alpha[1])*np.cos(alpha[0]), np.sin(alpha[1])*np.sin(alpha[0]), np.cos(alpha[1])])
-            f_in_S = np.array([np.sin(beta[1] )*np.cos(beta[0] ), np.sin(beta[1] )*np.sin(beta[0] ), np.cos(beta[1] )])
+            f_in_C = np.array([np.sin(alpha[0])*np.cos(alpha[1]), np.sin(alpha[0])*np.sin(alpha[1]), np.cos(alpha[0])])
+            f_in_S = np.array([np.sin( beta[0])*np.cos( beta[1]), np.sin( beta[0])*np.sin( beta[1]), np.cos( beta[0])])
             ax = np.append(np.cross(f_in_C,f_in_S), - np.arccos(np.dot(f_in_C,f_in_S)))
             n = Rotation.from_axis_angle(ax if ax[3] > 0.0 else ax*-1.0 ,normalize=True)           # rotation to align fiber axis in crystal and sample system
 

From 730cda2020b5b4d7bff3fb1da8d41ff5a54a9070 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 29 Apr 2022 14:50:27 +0200
Subject: [PATCH 065/142] more explicit name

---
 src/Marc/DAMASK_Marc.f90                               | 2 +-
 src/{materialpoint.f90 => Marc/materialpoint_Marc.f90} | 0
 2 files changed, 1 insertion(+), 1 deletion(-)
 rename src/{materialpoint.f90 => Marc/materialpoint_Marc.f90} (100%)

diff --git a/src/Marc/DAMASK_Marc.f90 b/src/Marc/DAMASK_Marc.f90
index da9702dc6..64b529aeb 100644
--- a/src/Marc/DAMASK_Marc.f90
+++ b/src/Marc/DAMASK_Marc.f90
@@ -187,7 +187,7 @@ end module DAMASK_interface
 #include "../homogenization_thermal_isotemperature.f90"
 #include "../homogenization_damage.f90"
 #include "../homogenization_damage_pass.f90"
-#include "../materialpoint.f90"
+#include "materialpoint_Marc.f90"
 
 !--------------------------------------------------------------------------------------------------
 !> @brief This is the MSC.Marc user subroutine for defining material behavior
diff --git a/src/materialpoint.f90 b/src/Marc/materialpoint_Marc.f90
similarity index 100%
rename from src/materialpoint.f90
rename to src/Marc/materialpoint_Marc.f90

From e29a732d9fadbb606cb0cefd7de22005a7ce7259 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 29 Apr 2022 14:58:12 +0200
Subject: [PATCH 066/142] improved naming

---
 src/CMakeLists.txt                            | 2 --
 src/{materialpoint2.f90 => materialpoint.f90} | 0
 2 files changed, 2 deletions(-)
 rename src/{materialpoint2.f90 => materialpoint.f90} (100%)

diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index 0d1f71b30..a473069b9 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -6,8 +6,6 @@ endif()
 
 file(GLOB damask-sources CONFIGURE_DEPENDS *.f90 *.c)
 
-list(FILTER damask-sources EXCLUDE REGEX ".*materialpoint.f90")
-
 if(PROJECT_NAME STREQUAL "damask-grid")
     set(executable-name "DAMASK_grid")
     file(GLOB solver-sources CONFIGURE_DEPENDS grid/*.f90)
diff --git a/src/materialpoint2.f90 b/src/materialpoint.f90
similarity index 100%
rename from src/materialpoint2.f90
rename to src/materialpoint.f90

From 8168d435535bde5548f4d6027fad50f1fb558005 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 30 Apr 2022 19:44:50 +0200
Subject: [PATCH 067/142] use libyaml-based loader

factor 10 faster on my laptop
---
 python/damask/_config.py | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/python/damask/_config.py b/python/damask/_config.py
index 6dd6a8328..79fa228cc 100644
--- a/python/damask/_config.py
+++ b/python/damask/_config.py
@@ -6,6 +6,10 @@ from typing import Union, Dict, Any, Type, TypeVar
 
 import numpy as np
 import yaml
+try:
+    from yaml import CSafeLoader as SafeLoader
+except ImportError:
+    from yaml import SafeLoader
 
 from ._typehints import FileHandle
 from . import Rotation
@@ -53,7 +57,7 @@ class Config(dict):
                  **kwargs):
         """Initialize from YAML, dict, or key=value pairs."""
         if isinstance(yml,str):
-            kwargs.update(yaml.safe_load(yml))
+            kwargs.update(yaml.load(yml, Loader=SafeLoader))
         elif isinstance(yml,dict):
             kwargs.update(yml)
 
@@ -144,7 +148,7 @@ class Config(dict):
             Configuration from file.
 
         """
-        return cls(yaml.safe_load(util.open_text(fname)))
+        return cls(yaml.load(util.open_text(fname), Loader=SafeLoader))
 
     def save(self,
              fname: FileHandle,

From 575de4b89b8ec6a0e62d8b281b93f8bcedd0e55f Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 30 Apr 2022 23:15:21 +0200
Subject: [PATCH 068/142] mypy does not like an import that can result in two
 types

---
 python/damask/_config.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/_config.py b/python/damask/_config.py
index 79fa228cc..ff889bf5d 100644
--- a/python/damask/_config.py
+++ b/python/damask/_config.py
@@ -9,7 +9,7 @@ import yaml
 try:
     from yaml import CSafeLoader as SafeLoader
 except ImportError:
-    from yaml import SafeLoader
+    from yaml import SafeLoader                                                                     # type: ignore
 
 from ._typehints import FileHandle
 from . import Rotation

From be39865ff7adad51805f9cbda70ac521241d04a9 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Mon, 2 May 2022 09:51:10 +0200
Subject: [PATCH 069/142] more systematic naming

---
 src/Marc/DAMASK_Marc.f90         | 8 ++++----
 src/Marc/discretization_Marc.f90 | 1 -
 src/Marc/materialpoint_Marc.f90  | 4 ++--
 3 files changed, 6 insertions(+), 7 deletions(-)

diff --git a/src/Marc/DAMASK_Marc.f90 b/src/Marc/DAMASK_Marc.f90
index 64b529aeb..cc68dbbb1 100644
--- a/src/Marc/DAMASK_Marc.f90
+++ b/src/Marc/DAMASK_Marc.f90
@@ -205,9 +205,9 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   use DAMASK_interface
   use config
   use YAML_types
-  use discretization_marc
+  use discretization_Marc
   use homogenization
-  use materialpoint
+  use materialpoint_Marc
 
   implicit none
   include "omp_lib.h"                                                                               ! the openMP function library
@@ -406,8 +406,8 @@ subroutine flux(f,ts,n,time)
 !--------------------------------------------------------------------------------------------------
 subroutine uedinc(inc,incsub)
   use prec
-  use materialpoint
-  use discretization_marc
+  use materialpoint_Marc
+  use discretization_Marc
 
   implicit none
   integer, intent(in) :: inc, incsub
diff --git a/src/Marc/discretization_Marc.f90 b/src/Marc/discretization_Marc.f90
index fd6b8699d..53be07a6f 100644
--- a/src/Marc/discretization_Marc.f90
+++ b/src/Marc/discretization_Marc.f90
@@ -1212,5 +1212,4 @@ logical function containsRange(str,chunkPos)
 
 end function containsRange
 
-
 end module discretization_Marc
diff --git a/src/Marc/materialpoint_Marc.f90 b/src/Marc/materialpoint_Marc.f90
index 1bf572bb0..1501d981d 100644
--- a/src/Marc/materialpoint_Marc.f90
+++ b/src/Marc/materialpoint_Marc.f90
@@ -3,7 +3,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief materialpoint engine
 !--------------------------------------------------------------------------------------------------
-module materialpoint
+module materialpoint_Marc
   use DAMASK_interface
   use prec
   use IO
@@ -277,4 +277,4 @@ subroutine materialpoint_results(inc,time)
 
 end subroutine materialpoint_results
 
-end module materialpoint
+end module materialpoint_Marc

From 0a42dba4537a1dba15c1b322d7ca1f70c3edade1 Mon Sep 17 00:00:00 2001
From: "d.mentock" <d.mentock@mpie.de>
Date: Mon, 2 May 2022 10:25:11 +0200
Subject: [PATCH 070/142] modified setup.cfg to include solver dir

---
 python/setup.cfg | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/python/setup.cfg b/python/setup.cfg
index 30107fd10..bdc7cbb52 100644
--- a/python/setup.cfg
+++ b/python/setup.cfg
@@ -15,7 +15,9 @@ classifiers =
     Operating System :: OS Independent
 
 [options]
-packages = damask
+packages =
+      damask
+      damask.solver
 include_package_data = true
 python_requires = >= 3.8
 install_requires =

From 60190e8992339bb1dba62336a562e7a851c278b2 Mon Sep 17 00:00:00 2001
From: "d.mentock" <d.mentock@mpie.de>
Date: Mon, 2 May 2022 18:00:21 +0200
Subject: [PATCH 071/142] modified setup.cfg to automatically detect main
 package and subpackages

---
 python/setup.cfg | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/python/setup.cfg b/python/setup.cfg
index bdc7cbb52..321040658 100644
--- a/python/setup.cfg
+++ b/python/setup.cfg
@@ -15,9 +15,7 @@ classifiers =
     Operating System :: OS Independent
 
 [options]
-packages =
-      damask
-      damask.solver
+packages = find:
 include_package_data = true
 python_requires = >= 3.8
 install_requires =

From fc4619189f3236d777125bb2eabc531aca23d051 Mon Sep 17 00:00:00 2001
From: Franz Roters <f.roters@mpie.de>
Date: Tue, 3 May 2022 12:55:27 +0200
Subject: [PATCH 072/142] unified capitalization

---
 src/Marc/DAMASK_Marc.f90         | 6 +++---
 src/Marc/discretization_Marc.f90 | 4 ++--
 src/Marc/materialpoint_Marc.f90  | 4 ++--
 3 files changed, 7 insertions(+), 7 deletions(-)

diff --git a/src/Marc/DAMASK_Marc.f90 b/src/Marc/DAMASK_Marc.f90
index cc68dbbb1..4a42120ee 100644
--- a/src/Marc/DAMASK_Marc.f90
+++ b/src/Marc/DAMASK_Marc.f90
@@ -46,7 +46,7 @@ subroutine DAMASK_interface_init
   integer                 :: ierr
   character(len=pPathLen) :: wd
 
-  print'(/,1x,a)', '<<<+-  DAMASK_marc init -+>>>'
+  print'(/,1x,a)', '<<<+-  DAMASK_Marc init -+>>>'
 
   print*, 'Roters et al., Computational Materials Science 158:420–478, 2019'
   print*, 'https://doi.org/10.1016/j.commatsci.2018.04.030'
@@ -380,7 +380,7 @@ end subroutine hypela2
 subroutine flux(f,ts,n,time)
   use prec
   use homogenization
-  use discretization_marc
+  use discretization_Marc
 
   implicit none
   real(pReal), dimension(6),           intent(in) :: &
@@ -426,7 +426,7 @@ subroutine uedinc(inc,incsub)
       endif
     enddo
 
-    call discretization_marc_UpdateNodeAndIpCoords(d_n)
+    call discretization_Marc_UpdateNodeAndIpCoords(d_n)
     call materialpoint_results(inc,cptim)
 
     inc_written = inc
diff --git a/src/Marc/discretization_Marc.f90 b/src/Marc/discretization_Marc.f90
index 53be07a6f..c1525b05e 100644
--- a/src/Marc/discretization_Marc.f90
+++ b/src/Marc/discretization_Marc.f90
@@ -136,7 +136,7 @@ end subroutine discretization_Marc_updateNodeAndIpCoords
 !--------------------------------------------------------------------------------------------------
 !> @brief Calculate and set current nodal and IP positions (including cell nodes)
 !--------------------------------------------------------------------------------------------------
-function discretization_marc_FEM2DAMASK_cell(IP_FEM,elem_FEM) result(cell)
+function discretization_Marc_FEM2DAMASK_cell(IP_FEM,elem_FEM) result(cell)
 
   integer, intent(in) :: IP_FEM, elem_FEM
   integer :: cell
@@ -147,7 +147,7 @@ function discretization_marc_FEM2DAMASK_cell(IP_FEM,elem_FEM) result(cell)
   cell = (discretization_Marc_FEM2DAMASK_elem(elem_FEM)-1)*discretization_nIPs + IP_FEM
 
 
-end function discretization_marc_FEM2DAMASK_cell
+end function discretization_Marc_FEM2DAMASK_cell
 
 
 !--------------------------------------------------------------------------------------------------
diff --git a/src/Marc/materialpoint_Marc.f90 b/src/Marc/materialpoint_Marc.f90
index 1501d981d..79b06b80d 100644
--- a/src/Marc/materialpoint_Marc.f90
+++ b/src/Marc/materialpoint_Marc.f90
@@ -21,7 +21,7 @@ module materialpoint_Marc
   use homogenization
 
   use discretization
-  use discretization_marc
+  use discretization_Marc
 
   implicit none
   private
@@ -86,7 +86,7 @@ subroutine materialpoint_initAll
   call rotations_init
   call polynomials_init
   call lattice_init
-  call discretization_marc_init
+  call discretization_Marc_init
   call material_init(.false.)
   call phase_init
   call homogenization_init

From 6236ad52d17462e0a6b356a990ef0af9e12e38ac Mon Sep 17 00:00:00 2001
From: Franz Roters <f.roters@mpie.de>
Date: Tue, 3 May 2022 13:00:28 +0200
Subject: [PATCH 073/142] consistent naming

---
 src/grid/DAMASK_grid.f90 | 2 +-
 src/materialpoint.f90    | 4 ++--
 src/mesh/DAMASK_mesh.f90 | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90
index 8bce2bc93..835e18b34 100644
--- a/src/grid/DAMASK_grid.f90
+++ b/src/grid/DAMASK_grid.f90
@@ -20,7 +20,7 @@ program DAMASK_grid
   use IO
   use config
   use math
-  use materialpoint2
+  use materialpoint
   use material
   use spectral_utilities
   use grid_mechanical_spectral_basic
diff --git a/src/materialpoint.f90 b/src/materialpoint.f90
index 90f6e9f4f..d83307738 100644
--- a/src/materialpoint.f90
+++ b/src/materialpoint.f90
@@ -3,7 +3,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief needs a good name and description
 !--------------------------------------------------------------------------------------------------
-module materialpoint2
+module materialpoint
   use parallelization
   use signals
   use CLI
@@ -149,4 +149,4 @@ subroutine materialpoint_results(inc,time)
 
 end subroutine materialpoint_results
 
-end module materialpoint2
+end module materialpoint
diff --git a/src/mesh/DAMASK_mesh.f90 b/src/mesh/DAMASK_mesh.f90
index 20e797eba..f0f2a872e 100644
--- a/src/mesh/DAMASK_mesh.f90
+++ b/src/mesh/DAMASK_mesh.f90
@@ -14,7 +14,7 @@ program DAMASK_mesh
   use parallelization
   use IO
   use math
-  use materialpoint2
+  use materialpoint
   use config
   use discretization_mesh
   use FEM_Utilities

From f13691fadc1d0dd0f711ccacad6c756542099c42 Mon Sep 17 00:00:00 2001
From: Franz Roters <f.roters@mpie.de>
Date: Wed, 4 May 2022 14:55:03 +0200
Subject: [PATCH 074/142] adjust permissions of all modified files

---
 install/MarcMentat/apply_DAMASK_modifications.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/install/MarcMentat/apply_DAMASK_modifications.py b/install/MarcMentat/apply_DAMASK_modifications.py
index 9ffe187c5..a17120895 100755
--- a/install/MarcMentat/apply_DAMASK_modifications.py
+++ b/install/MarcMentat/apply_DAMASK_modifications.py
@@ -76,6 +76,7 @@ damask.util.run(f'xvfb-run -a {executable} -compile {menu_file}')
 print('setting file access rights...')
 
 for file in (glob.glob(str(marc_root/f'marc{marc_version}/tools/*_damask*')) +
+             glob.glob(str(marc_root/f'mentat{marc_version}/bin/edit_window')) +
              glob.glob(str(marc_root/f'mentat{marc_version}/bin/kill[4-6]')) +
              glob.glob(str(marc_root/f'mentat{marc_version}/bin/submit[4-6]'))):
     os.chmod(file , 0o755)

From da595d46db29b6c22d3ddcbf7160f729d5de0647 Mon Sep 17 00:00:00 2001
From: Franz Roters <f.roters@mpie.de>
Date: Wed, 4 May 2022 14:56:50 +0200
Subject: [PATCH 075/142] add support for Marc2022.1

---
 .../2022.1/Marc_tools/comp_damask_hmp.patch   |  49 ++
 .../2022.1/Marc_tools/comp_damask_lmp.patch   |  49 ++
 .../2022.1/Marc_tools/comp_damask_mp.patch    |  49 ++
 .../2022.1/Marc_tools/include_linux64.patch   | 100 +++
 .../2022.1/Marc_tools/run_damask_hmp.patch    | 710 +++++++++++++++++
 .../2022.1/Marc_tools/run_damask_lmp.patch    | 710 +++++++++++++++++
 .../2022.1/Marc_tools/run_damask_mp.patch     | 730 ++++++++++++++++++
 .../2022.1/Mentat_bin/edit_window.patch       |  24 +
 .../MarcMentat/2022.1/Mentat_bin/kill4.patch  |   0
 .../MarcMentat/2022.1/Mentat_bin/kill5.patch  |   0
 .../MarcMentat/2022.1/Mentat_bin/kill6.patch  |   0
 .../2022.1/Mentat_bin/submit4.patch           |  38 +
 .../2022.1/Mentat_bin/submit5.patch           |  38 +
 .../2022.1/Mentat_bin/submit6.patch           |  38 +
 .../2022.1/Mentat_menus/job_run.ms.patch      | 158 ++++
 src/Marc/include/concom2022.1                 | 464 +++++++++++
 src/Marc/include/creeps2022.1                 |  72 ++
 17 files changed, 3229 insertions(+)
 create mode 100644 install/MarcMentat/2022.1/Marc_tools/comp_damask_hmp.patch
 create mode 100644 install/MarcMentat/2022.1/Marc_tools/comp_damask_lmp.patch
 create mode 100644 install/MarcMentat/2022.1/Marc_tools/comp_damask_mp.patch
 create mode 100644 install/MarcMentat/2022.1/Marc_tools/include_linux64.patch
 create mode 100644 install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch
 create mode 100644 install/MarcMentat/2022.1/Marc_tools/run_damask_lmp.patch
 create mode 100644 install/MarcMentat/2022.1/Marc_tools/run_damask_mp.patch
 create mode 100644 install/MarcMentat/2022.1/Mentat_bin/edit_window.patch
 create mode 100644 install/MarcMentat/2022.1/Mentat_bin/kill4.patch
 create mode 100644 install/MarcMentat/2022.1/Mentat_bin/kill5.patch
 create mode 100644 install/MarcMentat/2022.1/Mentat_bin/kill6.patch
 create mode 100644 install/MarcMentat/2022.1/Mentat_bin/submit4.patch
 create mode 100644 install/MarcMentat/2022.1/Mentat_bin/submit5.patch
 create mode 100644 install/MarcMentat/2022.1/Mentat_bin/submit6.patch
 create mode 100644 install/MarcMentat/2022.1/Mentat_menus/job_run.ms.patch
 create mode 100644 src/Marc/include/concom2022.1
 create mode 100644 src/Marc/include/creeps2022.1

diff --git a/install/MarcMentat/2022.1/Marc_tools/comp_damask_hmp.patch b/install/MarcMentat/2022.1/Marc_tools/comp_damask_hmp.patch
new file mode 100644
index 000000000..8dda8e1ce
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/comp_damask_hmp.patch
@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTHIGHMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@ echo "program: $program"
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++    /bin/rm $DIRJOB/*_genmod.f90
diff --git a/install/MarcMentat/2022.1/Marc_tools/comp_damask_lmp.patch b/install/MarcMentat/2022.1/Marc_tools/comp_damask_lmp.patch
new file mode 100644
index 000000000..6ea9c098f
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/comp_damask_lmp.patch
@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANLOWMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@ echo "program: $program"
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++    /bin/rm $DIRJOB/*_genmod.f90
diff --git a/install/MarcMentat/2022.1/Marc_tools/comp_damask_mp.patch b/install/MarcMentat/2022.1/Marc_tools/comp_damask_mp.patch
new file mode 100644
index 000000000..3316227d6
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/comp_damask_mp.patch
@@ -0,0 +1,49 @@
+---
++++
+@@ -6,18 +6,27 @@
+ DIR=$1
+ user=$3
+ program=$4
++usernoext=$user
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
++
++# add BLAS options for linking
++  BLAS="%BLAS%"
++
+ . $DIR/tools/include
+ DIRJOB=$2
+ cd $DIRJOB
+-echo "Compiling and linking user subroutine $user.f on host `hostname`"
++echo "Compiling and linking user subroutine $user on host `hostname`"
+ echo "program: $program"
+-        $FORTRAN $user.f || \
++        $DFORTRANMP $user || \
+ 		{
+-		echo "$0: compile failed for $user.f"
++		echo "$0: compile failed for $user"
+ 		exit 1
+ 		}
+         /bin/rm $program 2>/dev/null
+-        userobj=$user.o
++        userobj=$usernoext.o
+ 
+ 
+     $LOAD ${program}  $DIR/lib/main.o\
+@@ -33,9 +42,13 @@ echo "program: $program"
+     $TKLIBS \
+     $MRCLIBS \
+     $METISLIBS \
++    $BLAS   \
+     $SYSLIBS          || \
+     {
+-    echo "$0: link failed for $user.o on host `hostname`"
++    echo "$0: link failed for $usernoext.o on host `hostname`"
+     exit 1
+     }
+     /bin/rm $userobj
++	/bin/rm $DIRJOB/*.mod
++	/bin/rm $DIRJOB/*.smod
++    /bin/rm $DIRJOB/*_genmod.f90
diff --git a/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch b/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch
new file mode 100644
index 000000000..d16e21403
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch
@@ -0,0 +1,100 @@
+---
++++
+@@ -166,6 +166,11 @@ if test -n "$MSCCOSIM_HOME"; then
+  MARC_COSIM_LIB="$MSCCOSIM_HOME/Cosim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
+ fi
+ 
++# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
++H5FC="$(h5fc -shlib -show)"
++HDF5_LIB=${H5FC//ifort/}
++FCOMP="$H5FC -DDAMASK_HDF5"
++
+ # AEM
+ if test "$MARCDLLOUTDIR" = ""; then
+  DLLOUTDIR="$MARC_LIB"
+@@ -477,8 +482,8 @@ if test "$MARC_INTEGER_SIZE" = "i4" ; then
+   I8DEFINES=
+   I8CDEFINES=
+ else
+-  I8FFLAGS="-i8"
+-  I8DEFINES="-DI64"
++  I8FFLAGS="-i8 -integer-size 64"
++  I8DEFINES="-DI64 -DINT=8"
+   I8CDEFINES="-U_DOUBLE -D_SINGLE"
+ fi
+ 
+@@ -594,7 +599,7 @@ then
+ PROFILE=" $PROFILE -pg"
+ fi
+ 
+-FORT_OPT="-c -assume byterecl -safe_cray_ptr -mp1 -WB -fp-model source"
++FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name  -safe_cray_ptr -mp1 -WB -fp-model source"
+ if test "$MTHREAD" = "OPENMP"
+ then
+   FORT_OPT=" $FORT_OPT -qopenmp"
+@@ -607,7 +612,7 @@ else
+   FORT_OPT=" $FORT_OPT -save -zero"
+ fi
+ if test "$MARCHDF_HDF" = "HDF"; then
+-  FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
++  FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
+ fi
+ 
+ FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -621,6 +626,29 @@ FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
+ #  for compiling free form f90 files. high opt, integer(4)
+ FORTF90="$FCOMP -c -O3"
+ 
++# determine DAMASK version
++if test -n "$DAMASK_USER"; then
++  DAMASKROOT=`dirname $DAMASK_USER`/..
++  read DAMASKVERSION < $DAMASKROOT/VERSION
++  DAMASKVERSION="'"$DAMASKVERSION"'"
++else
++  DAMASKVERSION="'N/A'"
++fi
++
++# DAMASK compiler calls
++DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2022.1 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2022.1 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
++ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2022.1 -DDAMASKVERSION=$DAMASKVERSION \
++ -qopenmp -qopenmp-threadprivate=compat\
++  $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
++
+ if test "$MARCDEBUG" = "ON"
+ then
+   FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
+@@ -778,7 +806,7 @@ SECLIBS="-L$MARC_LIB -llapi"
+ 
+ SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
+   -L$MARC_MKL \
+-  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs $HDF_LIBS $SOLVER2LIBS"
++  $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a   $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs $HDF5_LIB $SOLVER2LIBS"
+ 
+ SOLVERLIBS_DLL=${SOLVERLIBS}
+ if test "$AEM_DLL" -eq 1
+@@ -802,7 +830,7 @@ then
+  OPENSSL=NONE
+ fi
+ 
+-SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib $MARC_RPC_LIB"
++SYSLIBS=" $OPENMP -lpthread -cxxlib $MARC_RPC_LIB"
+ 
+ # Uncomment the following lines to turn on the trace and comment out the next 4 lines
+ # if test $MPITYPE = intelmpi
+@@ -812,7 +840,7 @@ SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib $MARC_RPC_LIB"
+ # fi
+ if test $MPITYPE = intelmpi
+ then
+- SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -shared-intel -cxxlib $MARC_RPC_LIB"
++ SYSLIBS="-L${MPI_ROOT}/lib/release -lmpi -L${MPI_ROOT}/lib -lmpifort -lrt $OPENMP -threads -lpthread -cxxlib $MARC_RPC_LIB"
+ fi
+ 
+ if test "$ZLIB" = "ZLIB"; then
diff --git a/install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch b/install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch
new file mode 100644
index 000000000..e3a364e00
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/run_damask_hmp.patch
@@ -0,0 +1,710 @@
+---
++++
+@@ -302,7 +302,23 @@ fi
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -405,7 +421,7 @@ sid=
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -573,7 +589,7 @@ do
+ 		    justlist=yes
+ 		;;
+                 -fe* | -FE*)
+-                    feature=$value
++		    feature=$value
+ 
+ 		;;
+ 		-pr* | -PR*)
+@@ -676,50 +692,19 @@ do
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -739,19 +724,19 @@ do
+ 				;;
+ 			esac
+ 		;;
+-                -dl | -DL)
+-                        case $value in
+-                                y* | Y*)
+-                                deletelog=yes
+-                                ;;
+-                                n* | N*)
+-                                deletelog=no
+-                                ;;
+-                                *)
+-                                ;;
+-                        esac
++        -dl | -DL)
++            case $value in
++                    y* | Y*)
++                    deletelog=yes
++                    ;;
++                    n* | N*)
++                    deletelog=no
++                    ;;
++                    *)
++                    ;;
++            esac
+ 
+-                ;;
++        ;;
+ 		-at | -AT)
+ 			att=$value
+ 		;;
+@@ -1207,12 +1192,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 or $DIRPID/$pid.h5 not accessible
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1386,7 +1371,7 @@ else
+     else
+ 	error="$error
+ job id required"
+-    fi
++fi
+ fi
+ 
+ case $qid in
+@@ -1531,7 +1516,7 @@ Program name         : $prog
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1564,7 +1549,7 @@ Program name         : $prog
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1687,7 +1672,7 @@ Program name ($prog)? $ECHOTXT"
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1681,19 @@ Program name ($prog)? $ECHOTXT"
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+-                         \/*)
+-                           ;;
+-                         *)
++                        \/*)
++                        ;;
++                        *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+-                           ;;
+-                      esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++                        ;;
++                      esac        
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2228,12 @@ fi
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2346,7 @@ fi
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3229,27 @@ then
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usermoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3331,10 +3269,11 @@ then
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
+-    $SFLIB \
++    $DAMASK   \
++    $SFLIB  \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+-    $SECLIBS  || \
++    $SECLIBS      || \
+     {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -3344,6 +3283,9 @@ else
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3390,7 +3332,7 @@ if test $dllrun -eq 0; then
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3556,7 +3498,7 @@ then
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3569,21 +3511,21 @@ then
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3593,39 +3535,27 @@ then
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3645,10 +3575,11 @@ then
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
+-  $SFLIB \
++  $DAMASK \
++  $SFLIB  \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+-  $SECLIBS  || \
++  $SECLIBS    || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     echo "         $PRODUCT Exit number 3"
+@@ -3686,6 +3617,9 @@ else # if test $link
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3744,42 +3678,42 @@ then
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
+ fi
++fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3904,7 +3838,7 @@ then
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3917,20 +3851,20 @@ then
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3940,37 +3874,25 @@ then
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTHIGHMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTHIGHMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3990,10 +3912,11 @@ then
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+-  $SECLIBS  || \
++  $SECLIBS         || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -4030,7 +3953,9 @@ else # if test $link
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4070,7 +3995,7 @@ if test $ddm_arc -gt 0; then
+   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
+ fi
+ 
+-$RUN_JOB 
++    $RUN_JOB 
+ 
+ if test $nprocd -gt 1
+ then
+@@ -4114,42 +4039,42 @@ then
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
+ fi
++fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
diff --git a/install/MarcMentat/2022.1/Marc_tools/run_damask_lmp.patch b/install/MarcMentat/2022.1/Marc_tools/run_damask_lmp.patch
new file mode 100644
index 000000000..a5989bfca
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/run_damask_lmp.patch
@@ -0,0 +1,710 @@
+---
++++
+@@ -302,7 +302,23 @@ fi
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -405,7 +421,7 @@ sid=
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -573,7 +589,7 @@ do
+ 		    justlist=yes
+ 		;;
+                 -fe* | -FE*)
+-                    feature=$value
++		    feature=$value
+ 
+ 		;;
+ 		-pr* | -PR*)
+@@ -676,50 +692,19 @@ do
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -739,19 +724,19 @@ do
+ 				;;
+ 			esac
+ 		;;
+-                -dl | -DL)
+-                        case $value in
+-                                y* | Y*)
+-                                deletelog=yes
+-                                ;;
+-                                n* | N*)
+-                                deletelog=no
+-                                ;;
+-                                *)
+-                                ;;
+-                        esac
++        -dl | -DL)
++            case $value in
++                    y* | Y*)
++                    deletelog=yes
++                    ;;
++                    n* | N*)
++                    deletelog=no
++                    ;;
++                    *)
++                    ;;
++            esac
+ 
+-                ;;
++        ;;
+ 		-at | -AT)
+ 			att=$value
+ 		;;
+@@ -1207,12 +1192,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 or $DIRPID/$pid.h5 not accessible
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1386,7 +1371,7 @@ else
+     else
+ 	error="$error
+ job id required"
+-    fi
++fi
+ fi
+ 
+ case $qid in
+@@ -1531,7 +1516,7 @@ Program name         : $prog
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1564,7 +1549,7 @@ Program name         : $prog
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1687,7 +1672,7 @@ Program name ($prog)? $ECHOTXT"
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1681,19 @@ Program name ($prog)? $ECHOTXT"
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+-                         \/*)
+-                           ;;
+-                         *)
++                        \/*)
++                        ;;
++                        *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+-                           ;;
+-                      esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++                        ;;
++                      esac        
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2228,12 @@ fi
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2346,7 @@ fi
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3229,27 @@ then
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usermoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3331,10 +3269,11 @@ then
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
+-    $SFLIB \
++    $DAMASK   \
++    $SFLIB  \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+-    $SECLIBS  || \
++    $SECLIBS      || \
+     {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -3344,6 +3283,9 @@ else
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3390,7 +3332,7 @@ if test $dllrun -eq 0; then
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3556,7 +3498,7 @@ then
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3569,21 +3511,21 @@ then
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3593,39 +3535,27 @@ then
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3645,10 +3575,11 @@ then
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
+-  $SFLIB \
++  $DAMASK \
++  $SFLIB  \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+-  $SECLIBS  || \
++  $SECLIBS    || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     echo "         $PRODUCT Exit number 3"
+@@ -3686,6 +3617,9 @@ else # if test $link
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3744,42 +3678,42 @@ then
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
+ fi
++fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3904,7 +3838,7 @@ then
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3917,20 +3851,20 @@ then
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3940,37 +3874,25 @@ then
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTLOWMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTLOWMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3990,10 +3912,11 @@ then
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+-  $SECLIBS  || \
++  $SECLIBS         || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -4030,7 +3953,9 @@ else # if test $link
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4070,7 +3995,7 @@ if test $ddm_arc -gt 0; then
+   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
+ fi
+ 
+-$RUN_JOB 
++    $RUN_JOB 
+ 
+ if test $nprocd -gt 1
+ then
+@@ -4114,42 +4039,42 @@ then
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
+ fi
++fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
diff --git a/install/MarcMentat/2022.1/Marc_tools/run_damask_mp.patch b/install/MarcMentat/2022.1/Marc_tools/run_damask_mp.patch
new file mode 100644
index 000000000..924af6fbd
--- /dev/null
+++ b/install/MarcMentat/2022.1/Marc_tools/run_damask_mp.patch
@@ -0,0 +1,730 @@
+diff --git "a/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_marc.original" "b/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_damask_mp"
+index 88a3027..85beabe 100644
+--- "a/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_marc.original"
++++ "b/C:\\Users\\f.roters\\Documents\\Forschung\\FEM\\Kristallplastizit\303\244t\\Programme\\Userroutinen\\Marc\\Marc_mods\\2022.1\\Marc_tools\\run_damask_mp"
+@@ -302,7 +302,23 @@ fi
+ 
+ . "$DIR/getarch"
+ 
++
++# getting user subroutine file name
++found=0
++for i in "$@"; do
++  if test $found = 1; then
++    DAMASK_USER=$i
++    found=0
++  fi
++  case $i in
++    -u* | -U*)
++      found=1
++    ;;
++  esac
++done
++# sourcing include_linux64 (needs DAMASK_USER to be set)
+ . $MARC_INCLUDE
++
+ #
+ 
+ #
+@@ -405,7 +421,7 @@ sid=
+ did=
+ vid=
+ user=
+-usersubname=
++usernoext=
+ objs=
+ qid=background
+ cpu=
+@@ -573,7 +589,7 @@ do
+ 		    justlist=yes
+ 		;;
+                 -fe* | -FE*)
+-                    feature=$value
++		    feature=$value
+ 
+ 		;;
+ 		-pr* | -PR*)
+@@ -676,50 +692,19 @@ do
+                         esac        
+                 ;;
+ 		-u* | -U*)
+-                        user=`dirname $value`/`$BASENAME $value .f`
+-                        usersubname=$user
+-                        basefile=`$BASENAME $value`
+-                        if test ${basefile##*.} = f
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f`
+-                         usersubname=$user.f
+-                        elif test ${basefile##*.} = F
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F`
+-                         usersubname=$user.F
+-                        elif test ${basefile##*.} = f90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .f90`
+-                         usersubname=$user.f90
+-                        elif test ${basefile##*.} = F90
+-                        then
+-                         user=`dirname $value`/`$BASENAME $value .F90`
+-                         usersubname=$user.F90
+-                        fi
++                        user=$value
+                         case $user in
+                            \/*)
+                              ;;
+                            *)
+                             user=`pwd`/$user
+-                            usersubname=`pwd`/$usersubname
+                              ;;
+                         esac
+-                        if test ! -f $usersubname
+-                        then
+-                         if test -f $usersubname.f 
+-                         then
+-                          usersubname=$usersubname.f 
+-                         elif test -f $usersubname.F 
+-                         then
+-                          usersubname=$usersubname.F
+-                         elif test -f $usersubname.f90
+-                         then
+-                          usersubname=$usersubname.f90
+-                         elif test -f $usersubname.F90
+-                         then
+-                          usersubname=$usersubname.F90
+-                         fi
+-                        fi
++						usernoext=$user
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++						usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+ 		;;
+ 		-obj | -OBJ)
+ 			objs="$value"
+@@ -739,19 +724,19 @@ do
+ 				;;
+ 			esac
+ 		;;
+-                -dl | -DL)
+-                        case $value in
+-                                y* | Y*)
+-                                deletelog=yes
+-                                ;;
+-                                n* | N*)
+-                                deletelog=no
+-                                ;;
+-                                *)
+-                                ;;
+-                        esac
++        -dl | -DL)
++            case $value in
++                    y* | Y*)
++                    deletelog=yes
++                    ;;
++                    n* | N*)
++                    deletelog=no
++                    ;;
++                    *)
++                    ;;
++            esac
+ 
+-                ;;
++        ;;
+ 		-at | -AT)
+ 			att=$value
+ 		;;
+@@ -1207,12 +1192,12 @@ post file $DIRPID/$pid.t16 or $DIRPID/$pid.t19 or $DIRPID/$pid.h5 not accessible
+ 				fi
+ 			fi
+ 		fi
+-		if test "$usersubname"
++		if test "$user"
+ 		then
+-			if test ! -f $usersubname
++			if test ! -f $user
+ 			then
+ 		   		error="$error
+-user subroutine file $usersubname not accessible"
++user subroutine file $user not accessible"
+ 			fi
+ 		fi
+ 		if test "$objs"
+@@ -1386,7 +1371,7 @@ else
+     else
+ 	error="$error
+ job id required"
+-    fi
++fi
+ fi
+ 
+ case $qid in
+@@ -1531,7 +1516,7 @@ Program name         : $prog
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1548,8 +1533,6 @@ GPGPU option         : $gpuids
+ Host file name       : $host" > $jid.log
+ if test "$iprintsimufact" = true ; then
+  echo "DDM with ARC Mapper  : $ddm_arc" >> $jid.log
+- echo "Mapper directory     : $MESHERDIR" >> $jid.log
+- echo "Meshing directory    : $MESHERDIR" >> $jid.log
+ fi
+ echo \
+ "Message passing type : $itree
+@@ -1564,7 +1547,7 @@ Program name         : $prog
+ Marc shared lib      : $progdll
+ Version type         : $mode
+ Job ID               : $DIRJID/$jid$extra_job_info
+-User subroutine name : $usersubname
++User subroutine name : $user
+ User objects/libs    : $objs
+ Restart file job ID  : $rid
+ Substructure file ID : $sid
+@@ -1579,6 +1562,8 @@ Solver processes     : $nsolverprint
+ Solver threads       : $ntsprint"
+ if test "$iprintsimufact" = true ; then
+  echo "DDM with ARC Mapper  : $ddm_arc"
++ echo "Mapper directory     : $MESHERDIR" >> $jid.log
++ echo "Meshing directory    : $MESHERDIR" >> $jid.log
+ fi
+ echo \
+ "GPGPU option         : $gpuids
+@@ -1687,7 +1672,7 @@ Program name ($prog)? $ECHOTXT"
+                     ;;
+                   esac        
+                 fi
+-		$ECHO "User subroutine name ($usersubname)? $ECHOTXT"
++		$ECHO "User subroutine name ($user)? $ECHOTXT"
+ 		read value
+ 		if test "$value"
+ 		then
+@@ -1696,50 +1681,19 @@ Program name ($prog)? $ECHOTXT"
+                       user=
+                     ;;
+                     *)
+-                      user=`dirname $value`/`$BASENAME $value .f`
+-                      usersubname=$user
+-                      basefile=`$BASENAME $value`
+-                      if test ${basefile##*.} = f
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f`
+-                       usersubname=$user.f
+-                      elif test ${basefile##*.} = F
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F`
+-                       usersubname=$user.F
+-                      elif test ${basefile##*.} = f90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .f90`
+-                       usersubname=$user.f90
+-                      elif test ${basefile##*.} = F90
+-                      then
+-                       user=`dirname $value`/`$BASENAME $value .F90`
+-                       usersubname=$user.F90
+-                      fi
++                      user=$value
+                       case $user in
+-                         \/*)
+-                           ;;
+-                         *)
++                        \/*)
++                        ;;
++                        *)
+                           user=`pwd`/$user
+-                          usersubname=`pwd`/$usersubname
+-                           ;;
+-                      esac
+-                      if test ! -f $usersubname
+-                      then
+-                       if test -f $usersubname.f 
+-                       then
+-                        usersubname=$usersubname.f 
+-                       elif test -f $usersubname.F 
+-                       then
+-                        usersubname=$usersubname.F
+-                       elif test -f $usersubname.f90
+-                       then
+-                        usersubname=$usersubname.f90
+-                       elif test -f $usersubname.F90
+-                       then
+-                        usersubname=$usersubname.F90
+-                       fi
+-                      fi
++                        ;;
++                      esac        
++					  usernoext=$user
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
++					  usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
+                     ;;
+                   esac
+ 		fi
+@@ -2274,11 +2228,12 @@ fi
+ #
+ # user subroutine used
+ #
++# add DAMASK options for linking
++  DAMASK="-lstdc++"
+ 
+   if test "$user"
+   then
+-#    program=$user.marc
+-    program=$DIRJOB/`$BASENAME $user .f`.marc
++    program=$usernoext.marc
+     case $program in
+       \/* | \.\/*)
+         bd=
+@@ -2391,7 +2346,7 @@ fi
+     fi
+     if test "$user"
+     then
+-     execpath=$DIRJOB/`$BASENAME $user .f`.marc
++     execpath=$usernoext.marc
+      usersub=1
+     fi
+     export execpath      
+@@ -3274,44 +3229,27 @@ then
+     echo
+     if test "$user"
+     then
+-        userobj=$DIRJOB/`$BASENAME $user .f`.o
+-        basefile=`$BASENAME $usersubname`
+-        if test ${basefile##*.} = f 
+-        then
+-         usersub=$DIRJOB/`$BASENAME $user .f`.F
+-         ln -sf "$user.f" "$usersub"
+-        else
+-         usersub=$usersubname
+-        fi
+-
++        userobj=$usermoext.o
+     fi
+     cat > $jid.runmarcscript << END4
+     if test "$user"
+     then
+-        if test ${basefile##*.} = f 
+-        then
+-         ln -sf "$user.f" "$usersub"
+-        fi
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-         if test ${basefile##*.} = f 
+-         then
+-          /bin/rm -f "$usersub"
+-         fi
+     fi
+ 
+ 
+@@ -3331,10 +3269,11 @@ then
+     $TKLIBS  \
+     $MRCLIBS     \
+     $METISLIBS \
+-    $SFLIB \
++    $DAMASK   \
++    $SFLIB  \
+     $OPENSSL_LIB \
+     $SYSLIBS  \
+-    $SECLIBS  || \
++    $SECLIBS      || \
+     {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -3344,6 +3283,9 @@ else
+ 	prgsav=yes
+ fi
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3390,7 +3332,7 @@ if test $dllrun -eq 0; then
+   fi
+ else
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes
+@@ -3556,7 +3498,7 @@ then
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3569,21 +3511,21 @@ then
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3593,39 +3535,27 @@ then
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 echo "         $PRODUCT Exit number 3"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3645,10 +3575,11 @@ then
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
+-  $SFLIB \
++  $DAMASK \
++  $SFLIB  \
+   $OPENSSL_LIB \
+   $SYSLIBS  \
+-  $SECLIBS  || \
++  $SECLIBS    || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     echo "         $PRODUCT Exit number 3"
+@@ -3686,6 +3617,9 @@ else # if test $link
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ 
+ #
+ # run marc
+@@ -3744,42 +3678,42 @@ then
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
+ fi
++fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
+@@ -3904,7 +3838,7 @@ then
+               # first copy over the user sub if local directories
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RCP $user.f $i:$DIR1/
++               $RCP $user $i:$DIR1/
+               fi
+               # do the compilation on the other machine
+               if test ${dirstatus[$counter]} = "shared"
+@@ -3917,20 +3851,20 @@ then
+               remoteuser=$DIR1/`$BASENAME $user`
+               $RSH $i /bin/rm $remoteprog 2> /dev/null
+               echo
+-              $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
++              $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
+               # check if successful, the new executable should be there
+               line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
+               if test "$line"
+               then
+                 echo compilation and linking successful on host $i
+               else
+-                echo "$0: compile failed for $user.f on host $i"
++                echo "$0: compile failed for $user on host $i"
+                 exit 1
+               fi
+               # remove the user subroutine on remote machine
+               if test ${dirstatus[$counter]} = "local"
+               then
+-               $RSH $i /bin/rm $remoteuser.f 2> /dev/null
++               $RSH $i /bin/rm $remoteuser 2> /dev/null
+               fi
+             fi
+           fi
+@@ -3940,37 +3874,25 @@ then
+     if test "$userhost"
+     then
+       echo
+-      echo "Compiling and linking user subroutine $user.f on host `hostname`"
+-    fi
+-    userobj=$DIRJOB/`$BASENAME $user .f`.o
+-    basefile=`$BASENAME $usersubname`
+-    if test ${basefile##*.} = f 
+-    then
+-     usersub=$DIRJOB/`$BASENAME $user .f`.F
+-     ln -sf "$user.f" "$usersub"
+-    else
+-     usersub=$usersubname
++      echo "Compiling and linking user subroutine $user on host `hostname`"
+     fi
++    userobj=$usernoext.o
+         if test $MACHINENAME = "CRAY"
+         then
+-            $FORTRAN $usersub || \
++            $DFORTRANMP $user || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         else
+-            $FORTRAN $usersub -o $userobj || \
++            $DFORTRANMP $user -o $userobj || \
+                 {
+-                echo "$0: compile failed for $user.f"
++                echo "$0: compile failed for $user"
+                 exit 1
+                 }
+             /bin/rm $program 2>/dev/null
+         fi
+-    if test ${basefile##*.} = f 
+-    then
+-     /bin/rm -f "$usersub"
+-    fi
+   fi # if test $user
+ 
+ 
+@@ -3990,10 +3912,11 @@ then
+   $TKLIBS  \
+   $MRCLIBS     \
+   $METISLIBS \
++  $DAMASK \
+   $SFLIB \
+   $OPENSSL_LIB \
+   $SYSLIBS \
+-  $SECLIBS  || \
++  $SECLIBS         || \
+   {
+     echo "$0: link failed for ${user:+$userobj }$objs"
+     exit 1
+@@ -4030,7 +3953,9 @@ else # if test $link
+ 	prgsav=yes
+ fi   # if test $link
+ /bin/rm $userobj 2>/dev/null
+-
++/bin/rm $DIRJOB/*.mod 2>/dev/null
++/bin/rm $DIRJOB/*.smod 2>/dev/null
++/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
+ # done if no job id given
+ if test -z "$jid"
+ then
+@@ -4070,7 +3995,7 @@ if test $ddm_arc -gt 0; then
+   RUN_JOB="$BINDIR/exeddm $RUN_JOB -ddm $ddm_arc "
+ fi
+ 
+-$RUN_JOB 
++    $RUN_JOB 
+ 
+ if test $nprocd -gt 1
+ then
+@@ -4114,42 +4039,42 @@ then
+       counter=0
+       if test -f "$host_filt"
+       then
+-        for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
+-        do
+-          ibase=${i%%.*}
+-          if test $ibase != $thishost
++      for i in `$AWK -v n=$numfield '{print $n}' $host_filt`
++      do
++        ibase=${i%%.*}
++        if test $ibase != $thishost
++        then
++          counter=$((counter+1))
++          DIR1=$DIRJOB
++          line=`grep -v '^#' $userhost | grep "^$ibase "`
++          workdir=`echo $line | $AWK '{print $3}'`
++          if test -n "$workdir"
+           then
+-            counter=$((counter+1))
+-            DIR1=$DIRJOB
+-            line=`grep -v '^#' $userhost | grep "^$ibase "`
+-            workdir=`echo $line | $AWK '{print $3}'`
+-            if test -n "$workdir"
+-            then
+-              DIR1=$workdir
+-            fi
+-            #  if an incompatible host uses shared directory,
+-            #  then the root machine deletes the executable
+-            if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
+-            then
+-              hname=_$ibase
+-              /bin/rm ${execname}$hname
+-            fi
+-            # if local directory used, the remote machine
+-            # deletes the executable
+-            if test ${dirstatus[$counter]} = "local"
+-            then
+-              $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
+-            fi
++            DIR1=$workdir
+           fi
+-        done
+-      fi
++          #  if an incompatible host uses shared directory,
++          #  then the root machine deletes the executable
++          if test ${dirstatus[$counter]} = "shared" -a  ${compstatus[$counter]} = "no"
++          then
++            hname=_$ibase
++            /bin/rm ${execname}$hname
++          fi
++          # if local directory used, the remote machine
++          # deletes the executable
++          if test ${dirstatus[$counter]} = "local"
++          then
++            $RSH $i /bin/rm $DIR1/${execname} 2>/dev/null
++          fi
++        fi
++      done
+     fi
+   fi
+ fi
++fi
+ else
+ #dllrun >0
+   if test $cpdll = yes; then
+-     filename=`basename $usersubname .f`
++     filename=$usernoext
+      /bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
+   fi
+   if test $rmdll = yes;then
diff --git a/install/MarcMentat/2022.1/Mentat_bin/edit_window.patch b/install/MarcMentat/2022.1/Mentat_bin/edit_window.patch
new file mode 100644
index 000000000..915af9bf6
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_bin/edit_window.patch
@@ -0,0 +1,24 @@
+---
++++
+@@ -1,18 +1,5 @@
+ #!/bin/sh
+-# This script opens a window running an editor. The default window is an
+-# xterm, and the default editor is vi. These may be customized.
++# This script opens a window running an editor.
++# The command to invoke the editor is specified during DAMASK installation
+ 
+-dir=
+-for d in /usr/bin /usr/bin/X11; do
+-  if test -x "$d/xterm"; then
+-    dir="$d"
+-    break
+-  fi
+-done
+-
+-if test -z "$dir"; then
+-  echo "$0: Could not find xterm"
+-  exit 1
+-fi
+-
+-"$dir/xterm" -T "vi $*" -n "vi $*" -e vi $*
++%EDITOR% $*
diff --git a/install/MarcMentat/2022.1/Mentat_bin/kill4.patch b/install/MarcMentat/2022.1/Mentat_bin/kill4.patch
new file mode 100644
index 000000000..e69de29bb
diff --git a/install/MarcMentat/2022.1/Mentat_bin/kill5.patch b/install/MarcMentat/2022.1/Mentat_bin/kill5.patch
new file mode 100644
index 000000000..e69de29bb
diff --git a/install/MarcMentat/2022.1/Mentat_bin/kill6.patch b/install/MarcMentat/2022.1/Mentat_bin/kill6.patch
new file mode 100644
index 000000000..e69de29bb
diff --git a/install/MarcMentat/2022.1/Mentat_bin/submit4.patch b/install/MarcMentat/2022.1/Mentat_bin/submit4.patch
new file mode 100644
index 000000000..3f1371fdb
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_bin/submit4.patch
@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +64,10 @@ doe_nparallel=$6
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -91,6 +92,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +191,12 @@ unset PYTHONHOME
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu
diff --git a/install/MarcMentat/2022.1/Mentat_bin/submit5.patch b/install/MarcMentat/2022.1/Mentat_bin/submit5.patch
new file mode 100644
index 000000000..9614d8c69
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_bin/submit5.patch
@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +64,10 @@ doe_nparallel=$6
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -91,6 +92,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +191,12 @@ unset PYTHONHOME
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu
diff --git a/install/MarcMentat/2022.1/Mentat_bin/submit6.patch b/install/MarcMentat/2022.1/Mentat_bin/submit6.patch
new file mode 100644
index 000000000..a3ed16135
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_bin/submit6.patch
@@ -0,0 +1,38 @@
+---
++++
+@@ -63,10 +64,10 @@ doe_nparallel=$6
+ if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
+   slv="-iam sfm"
+ fi
+-if [ "$slv" == "marc" ]; then
++if [ "$slv" = "marc" ]; then
+   slv=""
+ fi
+-if [ "$slv" == "datfit" ]; then
++if [ "$slv" = "datfit" ]; then
+   slv="-iam datfit"
+ fi
+ 
+@@ -91,6 +92,7 @@ if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
+       srcfile="-u $srcfile -save y"
+       ;;
+     runsaved)
++      srcfile=${srcfile%.*}".marc"
+       srcfile="-prog $srcfile"
+       ;;
+   esac
+@@ -189,12 +191,12 @@ unset PYTHONHOME
+ unset PYTHONPATH
+ 
+ if [ "$doe_first" = "-" ]; then # submit of regular Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
++  "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b y $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
+ else                            # submit of a DoE Marc job
+-  "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
++  "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b n $nprocds $nprocd \
+                           $srcfile $restart $postfile $viewfactorsfile $hostfile \
+                           $compat $copy_datfile $copy_postfile $scr_dir $dcoup \
+                           $assem_recov_nthread $nthread $nsolver $mode $gpu
diff --git a/install/MarcMentat/2022.1/Mentat_menus/job_run.ms.patch b/install/MarcMentat/2022.1/Mentat_menus/job_run.ms.patch
new file mode 100644
index 000000000..6cbcf895c
--- /dev/null
+++ b/install/MarcMentat/2022.1/Mentat_menus/job_run.ms.patch
@@ -0,0 +1,158 @@
+---
++++
+@@ -261,11 +261,18 @@ popmenu job_run_popmenu {
+       }
+       button {
+        position +25 =
+-       size 25 4
++       size 18 4
+        text "ADVANCED JOB SUBMISSION"
+        help "job_run#Job Submission And Control"
+        popmenu job_submit_adv_pm
+       }
++      button {
++       position +18 =
++       size 7 4
++       text "DAMASK"
++       help "damask_run#Job Submission And Control"
++       popmenu damask
++      }
+       button {
+        position 0 +4
+        size 12 4
+@@ -1189,6 +1196,135 @@ popmenu job_submit_adv_pm {
+ }
+ 
+ 
++#--------------------------------------------------------------------------------------------------
++popmenu damask {
++
++#ifdef QT_MENTAT
++ text "DAMASK.MPIE.DE"
++#endif
++
++ group {
++#ifndef QT_MENTAT
++  label {
++   position 0 0
++   size 50 4
++   text "DAMASK.MPIE.DE"
++  }
++#endif
++
++  label {
++   position 1 6
++   size 13   6
++   text "Optimzation"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +13 =
++   size 20 6
++   text "write Input"
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position +18 =
++   size 30 6
++   text "do not write Inp."
++   border_width 1
++   border_color black
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O2 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 4 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 4 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O1 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 5 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 5 *monitor_job"
++  }
++
++  label {
++   position -32 +6
++   size 12 6
++   text "O0 / OpenMP"
++   border_width 1
++   border_color black
++  }
++
++  popdown {
++   position +12 =
++   size 20 6
++   text "Submit"
++   command "*submit_job 6 *monitor_job"
++  }
++
++  popdown {
++   position +20 =
++   size 20 6
++   text "Execute"
++   command "*execute_job 6 *monitor_job"
++  }
++
++  popdown {
++   position 19 +8
++   size 12 8
++   text "CANCEL"
++  }
++}
++
++ window {
++  parent mentat
++  origin 38 8
++#ifdef DCOM
++  size 50 100
++#else
++  size 50 94
++#endif
++  background_color body
++  border_width 1
++  border_color border
++  buffering single
++ }
++ mode permanent
++}
++
+ #--------------------------------------------------------------------------------------------------
+ popmenu job_exit_msg_pm {
+ 
diff --git a/src/Marc/include/concom2022.1 b/src/Marc/include/concom2022.1
new file mode 100644
index 000000000..86cd4440c
--- /dev/null
+++ b/src/Marc/include/concom2022.1
@@ -0,0 +1,464 @@
+! common block definition file taken from respective MSC.Marc release and reformated to free format
+!***********************************************************************
+!
+!        File: concom.cmn
+!
+!        MSC.Marc include file
+!
+integer &
+ iacous,     iasmbl,    iautth,     ibear,   icompl,     iconj,       icreep,    ideva,      idyn,    idynt,&
+ ielas,      ielcma,    ielect,     iform,   ifour,      iharm,       ihcps,     iheat,      iheatt,  ihresp,&
+ ijoule,     ilem,      ilnmom,     iloren,  inc,        incext,      incsub,    ipass,      iplres,  ipois,&
+ ipoist,     irpflo,    ismall,     ismalt,  isoil,      ispect,      ispnow,    istore,     iswep,   ithcrp,&
+ itherm,     iupblg,    iupdat,     jacflg,  jel,        jparks,      largst,    lfond,      loadup,  loaduq,&
+ lodcor,     lovl,      lsub,       magnet,  ncycle,     newtnt,      newton,    noshr,      linear,  ivscpl,&
+ icrpim,     iradrt,    ipshft,     itshr,   iangin,     iupmdr,      iconjf,    jincfl,     jpermg,  jhour,&
+ isolvr,     jritz,     jtable,     jshell,  jdoubl,     jform,       jcentr,    imini,      kautth,  iautof,&
+ ibukty,     iassum,    icnstd,     icnstt,  kmakmas,    imethvp,     iradrte,   iradrtp,    iupdate, iupdatp,&
+ ncycnt,     marmen ,   idynme,     ihavca,  ispf,       kmini,       imixex,    largtt,     kdoela,  iautofg,&
+ ipshftp,    idntrc,    ipore,      jtablm,  jtablc,     isnecma,     itrnspo,   imsdif,     jtrnspo, mcnear,&
+ imech,      imecht,    ielcmat,    ielectt, magnett,    imsdift,     noplas,    jtabls,     jactch,  jtablth,&
+ kgmsto ,    jpzo,      ifricsh,    iremkin, iremfor,    ishearp,     jspf,      machining,  jlshell, icompsol,&
+ iupblgfo,   jcondir,   nstcrp,     nactive, ipassref,   nstspnt,     ibeart,    icheckmpc,  noline,  icuring,&
+ ishrink,    ioffsflg,  isetoff,    ioffsetm,iharmt,     inc_incdat,  iautspc,   ibrake,     icbush,  istream_input,&
+ iprsinp,    ivlsinp,   ifirst_time,ipin_m,  jgnstr_glb, imarc_return,iqvcinp,   nqvceid,    istpnx,  imicro1,&
+ iaxisymm,   jbreakglue,iglstif,    jfastasm,iwear,      iwearcf,     imixmeth,  ielcmadyn,  idinout, igena_meth,&
+ magf_meth,  non_assumed, iredoboudry, ioffsz0,icomplt,  mesh_dual,   iactrp,    mgnewton,   iusedens,igsigd0,&
+ iaem,       icosim,    inodels,    nlharm,  iampini,    iphasetr,    inonlcl,   inonlct,    iforminp,ispecerror,&
+ icsprg,     imol,      imolt,      idatafit,iharmpar,   inclcase,    imultifreq,init_elas,  ifatig,  iftgmat,&
+ nchybrid,   ibuckle
+dimension :: ideva(60)
+integer num_concom
+parameter(num_concom=262)
+common/marc_concom/&
+ iacous,      iasmbl,    iautth,     ibear,   icompl,     iconj,       icreep,    ideva,      idyn,    idynt,&
+ ielas,       ielcma,    ielect,     iform,   ifour,      iharm,       ihcps,     iheat,      iheatt,  ihresp,&
+ ijoule,      ilem,      ilnmom,     iloren,  inc,        incext,      incsub,    ipass,      iplres,  ipois,&
+ ipoist,      irpflo,    ismall,     ismalt,  isoil,      ispect,      ispnow,    istore,     iswep,   ithcrp,&
+ itherm,      iupblg,    iupdat,     jacflg,  jel,        jparks,      largst,    lfond,      loadup,  loaduq,&
+ lodcor,      lovl,      lsub,       magnet,  ncycle,     newtnt,      newton,    noshr,      linear,  ivscpl,&
+ icrpim,      iradrt,    ipshft,     itshr,   iangin,     iupmdr,      iconjf,    jincfl,     jpermg,  jhour,&
+ isolvr,      jritz,     jtable,     jshell,  jdoubl,     jform,       jcentr,    imini,      kautth,  iautof,&
+ ibukty,      iassum,    icnstd,     icnstt,  kmakmas,    imethvp,     iradrte,   iradrtp,    iupdate, iupdatp,&
+ ncycnt,      marmen,    idynme,     ihavca,  ispf,       kmini,       imixex,    largtt,     kdoela,  iautofg,&
+ ipshftp,     idntrc,    ipore,      jtablm,  jtablc,     isnecma,     itrnspo,   imsdif,     jtrnspo, mcnear,&
+ imech,       imecht,    ielcmat,    ielectt, magnett,    imsdift,     noplas,    jtabls,     jactch,  jtablth,&
+ kgmsto ,     jpzo,      ifricsh,    iremkin, iremfor,    ishearp,     jspf,      machining,  jlshell, icompsol,&
+ iupblgfo,    jcondir,   nstcrp,     nactive, ipassref,   nstspnt,     ibeart,    icheckmpc,  noline,  icuring,&
+ ishrink,     ioffsflg,  isetoff,    ioffsetm,iharmt,     inc_incdat,  iautspc,   ibrake,     icbush,  istream_input,&
+ iprsinp,     ivlsinp,   ifirst_time,ipin_m,  jgnstr_glb, imarc_return,iqvcinp,   nqvceid,    istpnx,  imicro1,&
+ iaxisymm,    jbreakglue,iglstif,    jfastasm,iwear,      iwearcf,     imixmeth,  ielcmadyn,  idinout, igena_meth,&
+ magf_meth,   non_assumed, iredoboudry, ioffsz0,icomplt,  mesh_dual,   iactrp,    mgnewton,   iusedens,igsigd0,&
+ iaem,        icosim,    inodels,    nlharm,  iampini,    iphasetr,    inonlcl,   inonlct,    iforminp,ispecerror,&
+ icsprg,      imol,      imolt,      idatafit,iharmpar,   inclcase,    imultifreq,init_elas,  ifatig,  iftgmat,&
+ nchybrid,    ibuckle
+!
+! comments of variables:
+!
+! iacous        Control flag for acoustic analysis. Input data.
+!               iacous=1 modal acoustic analysis.
+!               iacous=2 harmonic acoustic-structural analysis.
+! iasmbl        Control flag to indicate that operator matrix should be
+!               recalculated. 
+! iautth        Control flag for AUTO THERM option.
+! ibear         Control flag for bearing analysis. Input data.
+! icompl        Control variable to indicate that a complex analysis is
+!               being performed. Either a Harmonic analysis with damping,
+!               or a harmonic electro-magnetic analysis. Input data.
+! iconj         Flag for EBE conjugate gradient solver (=solver 1, retired)
+!               Also used for VKI iterative solver.
+! icreep        Control flag for creep analysis. Input data.
+! ideva(60) -   debug print out flag
+!       1       print element stiffness matrices, mass matrix
+!       2       output matrices used in tying
+!       3       force the solution of a nonpositive definite matrix
+!       4       print info of connections to each node
+!       5       info of gap convergence, internal heat generated, contact
+!               touching and separation 
+!       6       nodal value array during rezoning
+!       7       tying info in CONRAD GAP option, fluid element numbers in
+!               CHANNEL option
+!       8       output incremental displacements in local coord. system
+!       9       latent heat output
+!       10      stress-strain in local coord. system
+!       11      additional info on  interlaminar stress 
+!       12      output right hand side and solution vector
+!       13      info of CPU resources used and memory available on NT
+!       14      info of mesh adaption process, 2D outline information
+!               info of penetration checking for remeshing
+!               save .fem files after afmesh3d meshing
+!               print local adaptivity info
+!       15      surface energy balance flag  
+!       16      print info regarding pyrolysis   
+!       17      print info of "streamline topology"  
+!       18      print mesh data changes after remeshing
+!       19      print material flow stress data read in from *.mat file
+!               if unit flag is on, print out flow stress after conversion
+!       20      print information on table input
+!       21      print out information regarding kinematic boundary conditions
+!       22      print out information regarding dist loads, point loads, film 
+!               and foundations
+!       23      print out information about automatic domain decomposition
+!       24      print out iteration information in SuperForm status report file
+!       25      print out information for ablation
+!       26      print out information for films - Table input
+!       27      print out the tying forces
+!       28      print out for CASI solver, convection, 
+!       29      DDM single file debug printout
+!       30      print out cavity debug info
+!       31      print out welding related info
+!       32      prints categorized DDM memory usage
+!       33      print out the cutting info regarding machining feature
+!       34      print out the list of quantities which can be defined via a table
+!               and for each quantity the supported independent variables
+!       35      print out detailed coupling region info
+!       36      print out solver debug info level 1 (Least  Detailed)
+!       37      print out solver debug info level 1 (Medium Detailed)
+!       38      print out solver debug info level 1 (Very   Detailed)
+!       39      print detailed memory allocation info
+!       40      print out marc-adams debug info
+!       41      output rezone mapping post file for debugging
+!       42      output post file after calling oprofos() for debugging
+!       43      debug printout for vcct
+!       44      debug printout for progressive failure
+!       45      print out automatically generated midside node coordinates (arecrd)
+!       46      print out message about routine and location, where the ibort is raised (ibort_inc)
+!       47      print out summary message of element variables on a 
+!               group-basis after all the automatic changes have been 
+!               made (em_ellibp)
+!       48      Automatically generate check results based on max and min vals.
+!                These vals are stored in the checkr file, which is inserted 
+!                into the *dat file by the generate_check_results script from /marc/tools
+!       49      Automatically generate check results based on the real calculated values 
+!                at the sppecified check result locations.
+!                These vals are stored in the checkr file, which is inserted 
+!                into the *dat file by the update_check_results script from /marc/tools
+!       50      generate a file containing the resistance or capacity matrix;
+!               this file can be used to compare results with a reference file
+!       51      print out detailed information for segment-to-segment contact
+!       52      print out detailed relative displacement information 
+!               for uniaxial sliding contact
+!       53      print out detailed sliding direction information for 
+!               uniaxial sliding contact
+!       54      print out detailed information for edges attached to a curve
+!       55      print information related to viscoelasticity calculations
+!       56      print out detailed information for element coloring for multithreading
+!       57      print out extra overheads due to multi-threading.
+!               These overhead includes (i) time and (ii) memory.
+!               The memory report will be summed over all the children.
+!       58      debug output for ELSTO usage
+!       59      print out contact body forces and nodes in contact
+!
+! idyn          Control flag for dynamics. Input data.
+!               1 = eigenvalue extraction and / or modal superposition
+!               2 = Newmark Beta and Single Step Houbolt (ssh with idynme=1)
+!               3 = Houbolt
+!               4 = Central difference
+!               5 = Newer central difference
+! idynt         Copy of idyn at begining of increment
+! ielas         Control flag for ELASTIC analysis. Input data.
+!               Set by user or automatically turned on by Fourier option.
+!               Implies that each load case is treated separately.
+!               In Adaptive meshing analysis , forces re-analysis until
+!               convergence obtained.
+!               Also seriously misused to indicate no convergence.
+!               = 1  elastic option with fourier analysis
+!               = 2  elastic option without fourier analysis
+!               =-1  no convergence in recycles or max # increments reached
+!               Set to 1 if ELASTIC or SUBSTRUC parameter cards are used,
+!               or if fourier option is used.
+!               Then set to 2 if not fourier analysis.
+! ielcma        Control flag for electromagnetic analysis. Input data.
+!               ielcma = 1 Harmonic formulation
+!               ielcma = 2 Transient formulation
+! ielect        Control flag for electrostatic option. Input data.
+! iform         Control flag indicating that contact will be performed.
+! ifour         Control flag for Fourier analysis.
+!               0 = Odd and even terms.
+!               1 = symmetric (cosine) terms
+!               2 = antisymmetric (sine) terms.
+! iharm         Control flag to indicate that a harmonic analysis will
+!               be performed. May change between passes.
+! ihcps         Control flag for coupled thermal - stress analysis.
+! iheat         Control flag for heat transfer analysis. Input data.
+! iheatt        Permanent control flag for heat transfer analysis.
+!               Note in coupled analysis iheatt will remain as one,
+!               but iheat will be zero in stress pass.
+! ihresp        Control flag to indicate to perform a harmonic subincrement. 
+! ijoule        Control flag for Joule heating.
+! ilem          Control flag to determin which vector is to be transformed.
+!               Control flag to see where one is:
+!               ilem = 1 - elem.f
+!               ilem = 2 - initst.f
+!               ilem = 3 - pressr.f
+!               ilem = 3 - fstif.f
+!               ilem = 4 - jflux.f
+!               ilem = 4 - strass.f
+!               ilem = 5 - mass.f
+!               ilem = 5 - osolty.f
+! ilnmom        Control flag for soil - pore pressure calculation. Input data.
+!               ilnmom = 0 - perform only pore pressure calculation.
+!                      = 1 - couples pore pressure - displacement analysis
+! iloren        Control flag for DeLorenzi J-Integral evaluation. Input data.
+! inc           Increment number. 
+! incext        Control flag indicating that currently working on a
+!               subincrement. 
+!               Could be due to harmonics , damping component (bearing),
+!               stiffness component (bearing), auto therm creep or
+!               old viscoplaticity
+! incsub        Sub-increment number. 
+! inonlcl       control flag for nonlocal pass
+! inonlct       permanent control flag for nonlocal pass
+! ipass         Control flag for which part of coupled analysis.
+!               ipass = -1  - reset to base values
+!               ipass =  0  - do nothing
+!               ipass =  1  - stress part
+!               ipass =  2  - heat transfer part
+!                        3  - fluid pass
+!                        4  - joule heating pass
+!                        5  - pore pressure pass
+!                        6  - electrostatic pass
+!                        7  - magnetostatic pass
+!                        8  - electromagnetic pass
+!                        9  - diffusion pass
+!               ipass =  10 - nonlocal part
+! iplres        Flag indicating that either second matrix is stored.
+!               dynamic analysis  - mass matrix
+!               heat transfer     - specific heat matrix
+!               buckle            - initial stress stiffness
+! ipois         Control flag indicating Poisson type analysis
+!               ipois = 1 for heat transfer
+!                     = 1 for heat transfer part of coupled
+!                     = 1 for bearing
+!                     = 1 for electrostatic
+!                     = 1 for magnetostatic
+!                     = 1 for nonlocal part
+! ipoist        Permanent copy of ipois. In coupled analysis , ipois = 0
+!               in stress portion, yet ipoist will still =1.
+! irpflo        global flag for rigid plastic flow analysis
+!               = 1 eularian formulation
+!               = 2 regular formulation; rigid material present in the analysis
+! ismall        control flag to indicate small displacement analysis. input data.
+!               ismall = 0 - large disp included.
+!               ismall = 1 - small displacement.
+!               the flag is changing between passes.
+! ismalt        permanent copy of ismall . in heat transfer portion of
+!               coupled analysis ismall =0 , but ismalt remains the same.
+! isoil         control flag indicating that soil / pore pressure
+!               calculation . input data. 
+! ispect        control flag for response spectrum calculation. input data. 
+! ispnow        control flag to indicate to perform a spectrum response
+!               calculation now. 
+! istore        store stresses flag. 
+!               istore = 0 in elem.f and if first pass of creep
+!                          convergence checking in ogetst.f
+!                          or harmonic analysis or thruc.f if not
+!                          converged.
+! iswep         control flag for eigenvalue analysis.
+!               iswep=1 - go do extraction process
+! ithcrp        control flag for auto therm creep option. input data.
+! itherm        control flag for either temperature dependent material
+!               properties and/or thermal loads.
+! iupblg        control flag for follower force option. input data.
+! iupdat        control flag for update lagrange option for current element. 
+! jacflg        control flag for lanczos iteration method. input data.
+! jel           control flag indicating that total load applied in 
+!               increment, ignore previous solution.
+!               jel = 1 in increment 0 
+!                   = 1 if elastic or fourier
+!                   = 1 in subincrements with elastic and adaptive
+! jparks        control flag for j integral by parks method. input data.
+! largst        control flag for finite strain plasticity. input data.
+! lfond         control variable that indicates if doing elastic 
+!               foundation or film calculation. influences whether
+!               this is volumetric or surface integration.
+! loadup        control flag that indicates that nonlinearity occurred
+!               during previous increment. 
+! loaduq        control flag that indicates that nonlinearity occurred.
+! lodcor        control flag for switching on the residual load correction.
+!               notice in input stage lodcor=0 means no loadcor, 
+!               after omarc lodcor=1 means no loadcor
+! lovl          control flag for determining which "overlay" is to 
+!               be called from ellib.
+!               lovl =  1 omarc
+!                    =  2 oaread
+!                    =  3 opress
+!                    =  4 oasemb
+!                    =  5 osolty
+!                    =  6 ogetst
+!                    =  7 oscinc
+!                    =  8 odynam
+!                    =  9 opmesh
+!                    = 10 omesh2
+!                    = 11 osetz
+!                    = 12 oass
+!                    = 13 oincdt
+!                    = 14 oasmas
+!                    = 15 ofluas
+!                    = 16 ofluso
+!                    = 17 oshtra
+!                    = 18 ocass
+!                    = 19 osoltc
+!                    = 20 orezon
+!                    = 21 otest
+!                    = 22 oeigen
+! lsub          control variable to determine which part of element
+!               assembly function is being done. 
+!               lsub = 1 - no longer used
+!                    = 2 - beta*
+!                    = 3 - cons*
+!                    = 4 - ldef*
+!                    = 5 - posw*
+!                    = 6 - theta*
+!                    = 7 - tmarx*
+!                    = 8 - geom* 
+! magnet        control flag for magnetostatic analysis. input data.
+! ncycle        cycle number. accumulated in osolty.f
+!               note first time through oasemb.f , ncycle = 0.
+! newtnt        control flag for permanent copy of newton.
+! newton        iteration type. input data.
+!               newton : = 1 full newton raphson
+!                          2 modified newton raphson
+!                          3 newton raphson with strain correct.
+!                          4 direct substitution
+!                          5 direct substitution followed by n.r.
+!                          6 direct substitution with line search
+!                          7 full newton raphson with secant initial stress
+!                          8 secant method
+!                          9 full newton raphson with line search
+! noshr         control flag for calculation interlaminar shears for
+!               elements 22,45, and 75. input data.
+!ees
+!
+! jactch        = 1 or 2 if elements are activated or deactivated
+!               = 3 if elements are adaptively remeshed or rezoned
+!               = 0 normally / reset to 0 when assembly is done
+! ifricsh       = 0 call to fricsh in otest not needed
+!               = 1 call to fricsh (nodal friction) in otest needed
+! iremkin       = 0  remove deactivated kinematic boundary conditions 
+!                    immediately - only in new input format (this is default)
+!               = 1  remove deactivated kinematic boundary conditions 
+!                    gradually - only in new input format 
+! iremfor       = 0  remove force boundary conditions immediately - 
+!                    only in new input format (this is default)
+!               = 1  remove force boundary conditions gradually - 
+!                    only in new input format (this is default)
+! ishearp       set to 1 if shear panel elements are present in the model
+!
+! jspf          = 0  not in spf loadcase
+!               > 0 in spf loadcase (jspf=1 during first increment)
+! machining     = 1  if the metal cutting feature is used, for memory allocation purpose
+!               = 0  (default) if no metal cutting feature required
+!
+! jlshell       = 1 if there is a shell element in the mesh
+! icompsol      = 1 if there is a composite solid element in the mesh
+! iupblgfo      = 1 if follower force for point loads 
+! jcondir       = 1 if contact priority option is used
+! nstcrp        = 0 (default) steady state creep flag (undocumented feature. 
+!                    if not 0, turns off special ncycle = 0 code in radial.f)
+! nactive       = number of active passes, if =1 then it's not a coupled analysis
+! ipassref      = reference ipass, if not in a multiphysics pass ipass=ipassref
+! icheckmpc     = value of mpc-check parameter option
+! noline        = set to 1 in osolty if no line seacrh should be done in ogetst
+! icuring       = set to 1 if the curing is included for the heat transfer analysis.
+! ishrink       = set to 1 if shrinkage strain is included for mechancial analysis.
+! ioffsflg      =  1 for small displacement beam/shell offsets
+!               =  2 for large displacement beam/shell offsets
+! isetoff       =  0 - do not apply beam/shell offsets
+!               =  1 -  apply beam/shell offsets
+! ioffsetm      = min. value of offset flag
+! iharmt        = 1 global flag if a coupled analysis contains an harmonic pass
+! inc_incdat    = flag to record increment number of a new loadcase in incdat.f
+! iautspc       = flag for AutoSPC option
+! ibrake        = brake squeal in this increment
+! icbush        = set to 1 if cbush elements present in model
+! istream_input = set to 1 for streaming input calling Marc as library
+! iprsinp       = set to 1 if pressure input, introduced so other variables 
+!                 such as h could be a function of pressure
+! ivlsinp       = set to 1 if velocity input, introduced so other variables 
+!                 such as h could be a function of velocity
+! ipin_m        = # of beam element with PIN flag
+! jgnstr_glb    = global control over pre or fast integrated composite shells
+! imarc_return  = Marc return flag for streaming input control
+! iqvcimp       = if non-zero, then the number of QVECT boundary conditions
+! nqvceid       = number of QVECT boundary conditions, where emisivity/absorbtion id entered
+! istpnx        = 1 if to stop at end of increment
+! imicro1       = 1 if micro1 interface is used
+! iaxisymm      = set to 1 if axisymmetric analysis
+! jbreakglue    = set to 1 if breaking glued option is used
+! iglstif       = 1 if ddm and global stiffness matrix formed (sgi solver 6 or solver9)
+! jfastasm      = 1 do fast assembly using SuperForm code
+! iwear         = set to 1 if wear model, set to 2 if wear model and coordinates updated
+! iwearcf       = set to 1 to store nodal coefficient of friction for wear calculation
+! imixmeth      = set=1 then use nonlinear mixture material - allocate memory
+! ielcmadyn     = flag for magnetodynamics
+!                 0 - electromagnetics using newmark beta
+!                 1 - transient magnetics using backward euler
+! idinout       = flag to control if inside out elements should be deactivated
+! igena_meth    = 0  - generalized alpha parameters depend on whether or not contact
+!                      is flagged (dynamic,7) 
+!                 10 - generalized alpha parameters are optimized for a contact
+!                      analysis (dynamic,8)
+!                 11 - generalized alpha parameters are optimized for an analysis
+!                      without contact (dynamic,8)
+! magf_meth     =    - Method to compute force in magnetostatic - structural
+!               = 1  - Virtual work method based on finite difference for the force computation
+!               = 2  - Maxwell stress tensor
+!               = 3  - Virtual work method based on local derivative for the force computation
+! non_assumed   = 1  no assumed strain formulation (forced)
+! iredoboudry   set to 1 if contact boundary needs to be recalculated
+! ioffsz0       = 1 if composite are used with reference position.ne.0
+! icomplt       = 1 global flag if a coupled analysis contains an complex pass
+! mesh_dual     = 1 two independent meshes are used in magnetodynamic/thermal/structural
+!                   one for magnetodynamic and the other for the remaining passes
+! iactrp        = 1 in an analysis with global remeshing, include inactive
+!                   rigid bodies on post file
+! mgnewton      = 1 Use full Newton Raphson iteration for magnetostatic pass
+!
+! iusedens      > 0 if mass density is used in the analysis (dynamics, mass dependent loading)
+! igsigd0       = 1 set varselem(igsigd) to zero in next oasemb
+! iaem          = 1 if marc is called from aem (0 - off - default)
+! icosim        = 1 if marc is used in co-simulation analysis with ADAMS using the CosimEngine
+!               = 2 if marc is used in co-simulation analysis with ADAMS using the ACSI interface
+!               = 3 if marc is used in co-simulation analysis with scFLOW using the CosimEngine
+!               = 4 if marc is used in co-simulation analysis with scFLOW and ADAMS using the CosimEngine
+! inodels       = 1 nodal integration elements 239/240/241 present
+! nlharm        = 0 harmonic subincrements are    linear
+!               = 1 harmonic subincrements are nonlinear
+! iampini       = 0 amplitude of previous harmonic subinc is initial estimate (default)
+!               = 1 zero amplitude is initial estimate
+! iphasetr      = 1 phase transformation material model is used
+! iforminp      flag indicating that contact is switched on via the CONTACT
+!               option in the input file (as opposed to the case that contact
+!               is switched on internally due to cyclic symmetry or model
+!               section creation) 
+! ispecerror    = a+10*b  (only for spectrum response analysis with missing mass option)
+!                 a=0 or a=1 (modal shape with non-zero shift)
+!                 b=0 or b=1 (recover with new assembly of stiffness matrix)
+! icsprg        = set to 1 if spring elements present in model
+! imol          Control flag for molecualr diffusion pass
+! imolt         Permanent control flag for molecualr diffusion pass
+!               Note in coupled analysis imolt will remain as one,
+!               but imol will be zero in stress pass or thermal pass.
+! idatafit      = run Marc to fit parameters
+! iharmpar      = 1 if harmonic parameter option is used
+! inclcase      load case increment use for cyclic plasticity data fitting
+! imultifreq    flag to indicate how many harmonic magnetodynamic passes are computed in coupled
+!               magnetodynamic/thermal(/structural) analyses.
+!               0 or 1 one pass 2 two passes 3 or more is not supported
+! init_elas     use elastic stress-strain law as the material tangent for
+!               the first cycle of an increment
+! ifatig        packed integer telling which fatigue mode is active
+!               1 = elastomer
+!              10 = stress-life
+!             100 = strain-life
+!               = 2 strain-life fatigue
+! iftgmat       = 0 no fatigue material properties in the dat file
+!               = 1 fatigue material properties in the dat file
+! nchybrid      cycle count used for hybrid contact; meant to force an extra iteration
+!               if the overlap for a node in hybrid contact is too large
+! ibuckle       buckle parameter option is active
+!
+!***********************************************************************
+!$omp threadprivate(/marc_concom/)
+!! 
diff --git a/src/Marc/include/creeps2022.1 b/src/Marc/include/creeps2022.1
new file mode 100644
index 000000000..8fa4c8401
--- /dev/null
+++ b/src/Marc/include/creeps2022.1
@@ -0,0 +1,72 @@
+! common block definition file taken from respective MSC.Marc release and reformated to free format
+!***********************************************************************
+!
+!        File: creeps.cmn
+!
+!        MSC.Marc include file
+!
+real(pReal)   cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b
+integer       icfte,icfst,icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,&
+              icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
+real(pReal)   time_beg_lcase,time_beg_inc,fractol,time_beg_pst
+real(pReal)   fraction_donn,timinc_ol2
+!
+integer       num_creepsr,num_creepsi,num_creeps2r
+parameter(num_creepsr=7)
+parameter(num_creepsi=17)
+parameter(num_creeps2r=6)
+common/marc_creeps/cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b,icfte,icfst,&
+      icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
+common/marc_creeps2/time_beg_lcase,time_beg_inc,fractol,time_beg_pst,fraction_donn,timinc_ol2
+!
+! cptim          Total time at begining of increment.
+! timinc         Incremental time for this step.
+! icfte          Local copy number of slopes of creep strain rate function
+!                versus temperature. Is -1 if exponent law used.
+! icfst          Local copy number of slopes of creep strain rate function
+!                versus equivalent stress. Is -1 if exponent law used.
+! icfeq          Local copy number of slopes of creep strain rate function
+!                versus equivalent strain. Is -1 if exponent law used.
+! icftm          Local copy number of slopes of creep strain rate function
+!                versus time. Is -1 if exponent law used.
+! icetem         Element number that needs to be checked for creep convergence
+!                or, if negative, the number of elements that need to 
+!                be checked. In the latter case the elements to check
+!                are stored in ielcp.
+! mcreep         Maximum nuber of iterations for explicit creep.
+! jcreep         Counter of number of iterations for explicit creep 
+!                procedure. jcreep must be .le. mcreep
+! icpa(1-6)      Pointer to constants in creep strain rate expression.
+! icftmp         Pointer to temperature dependent creep strain rate data.
+! icfstr         Pointer to equivalent stress dependent creep strain rate data.
+! icfqcp         Pointer to equivalent creep strain dependent creep strain
+!                rate data.
+! icfcpm         Pointer to equivalent creep strain rate dependent
+!                creep strain rate data.
+! icrppr         Permanent copy of icreep
+! icrcha         Control flag for creep convergence checking , if set to
+!                1 then testing on absolute change in stress and creep
+!                strain, not relative testing. Input data.
+! icpb(1-4)      Pointer to storage of material id cross reference numbers.
+! iicpmt         creep law type ID
+!                =1 - power law
+!                =2 - solder
+!                =3 - steady-creep 
+!                =4 - hyperbolic steady-creep 
+! iicpa          Pointer to table IDs for constants in creep strain rate 
+!                expression
+!      
+!
+! time_beg_lcase  time at the beginning of the current load case
+! time_beg_inc    time at the beginning of the current increment
+! fractol         fraction of loadcase or increment time when we
+!                 consider it to be finished
+! time_beg_pst    time corresponding to first increment to be
+!                 read in from thermal post file for auto step
+!
+! timinc_old    Time step of the previous increment
+!
+!***********************************************************************
+!!$omp threadprivate(/marc_creeps/)
+!!$omp threadprivate(/marc_creeps2/)
+!! 

From c58bbaa9add158bcad6bbb641d00964500c1d0f4 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Thu, 5 May 2022 03:50:41 +0200
Subject: [PATCH 076/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-270-gc6030f30d

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index c5ac07ef6..8af106d0b 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-266-g5776891b7
+3.0.0-alpha6-270-gc6030f30d

From ca95282911261b546bfaa7cb41e750c9d1670667 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Fri, 6 May 2022 12:01:24 +0200
Subject: [PATCH 077/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-285-g4d131ec7b

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 8af106d0b..1485aa8b8 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-270-gc6030f30d
+3.0.0-alpha6-285-g4d131ec7b

From 58fab14c6c396a9778e7b03f402235e802a7e2fb Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 6 May 2022 12:34:32 +0200
Subject: [PATCH 078/142] PETSc 3.17.1 adjustments

---
 .github/workflows/Fortran.yml | 2 +-
 CMakeLists.txt                | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/Fortran.yml b/.github/workflows/Fortran.yml
index d93cdd27f..e9175bd53 100644
--- a/.github/workflows/Fortran.yml
+++ b/.github/workflows/Fortran.yml
@@ -2,7 +2,7 @@ name: Grid and Mesh Solver
 on: [push]
 
 env:
-  PETSC_VERSION: '3.17.0'
+  PETSC_VERSION: '3.17.1'
   HOMEBREW_NO_ANALYTICS: 'ON'     # Make Homebrew installation a little quicker
   HOMEBREW_NO_AUTO_UPDATE: 'ON'
   HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: 'ON'
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 6b341dbbe..d24d9b8b8 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -41,7 +41,7 @@ message("\nBuilding ${CMAKE_PROJECT_NAME} ${DAMASK_VERSION}\n")
 add_definitions(-DPETSC)
 add_definitions(-DDAMASKVERSION="${DAMASK_VERSION}")
 add_definitions(-DCMAKE_SYSTEM="${CMAKE_SYSTEM}")
-if(PETSC_VERSION VERSION_GREATER_EQUAL 3.17.0)
+if(PETSC_VERSION VERSION_EQUAL 3.17.0)
    add_definitions("-DCHKERRQ=PetscCall")
 endif()
 

From 7cf3bcb9c9976c331c0dd1fb657d187a5e71e666 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 7 May 2022 21:39:43 +0200
Subject: [PATCH 079/142] easier to read

---
 src/polynomials.f90 | 11 ++++-------
 1 file changed, 4 insertions(+), 7 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 155f54bf8..55aadf948 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -46,14 +46,14 @@ end subroutine polynomials_init
 !--------------------------------------------------------------------------------------------------
 !> @brief Initialize a Polynomial from Coefficients.
 !--------------------------------------------------------------------------------------------------
-function polynomial_from_coef(coef,x_ref) result(p)
+pure function polynomial_from_coef(coef,x_ref) result(p)
 
-  real(pReal), dimension(:), intent(in) :: coef
+  real(pReal), dimension(0:), intent(in) :: coef
   real(pReal), intent(in) :: x_ref
   type(tPolynomial) :: p
 
 
-  allocate(p%coef(0:size(coef)-1),source=coef)                                                      ! should be zero based
+  p%coef = coef
   p%x_ref = x_ref
 
 end function polynomial_from_coef
@@ -77,9 +77,7 @@ function polynomial_from_dict(dict,y,x) result(p)
   if (dict%contains(y//','//x)) then
     x_ref = dict%get_asFloat(x//'_ref')
     coef = [coef,dict%get_asFloat(y//','//x)]
-    if (dict%contains(y//','//x//'^2')) then
-      coef = [coef,dict%get_asFloat(y//','//x//'^2')]
-    end if
+    if (dict%contains(y//','//x//'^2')) coef = [coef,dict%get_asFloat(y//','//x//'^2')]
   else
     x_ref = huge(0.0_pReal)                                                                         ! Simplify debugging
   end if
@@ -173,7 +171,6 @@ subroutine selfTest
   if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1e-10_pReal))            error stop 'polynomials: eval(even)'
   if (dNeq(p1%der1_at(x_ref+x),-p1%der1_at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval_der(even)'
 
-
 end subroutine selfTest
 
 end module polynomials

From 45dc3d8f2beb744c9a426f55f4f3cdc3150bee94 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Sat, 7 May 2022 22:20:56 +0200
Subject: [PATCH 080/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-288-g2792153ca

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 1485aa8b8..ff467c7e1 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-285-g4d131ec7b
+3.0.0-alpha6-288-g2792153ca

From 70b9943920d17043e9cbd27eab7d3c2a5834b053 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 7 May 2022 22:47:13 +0200
Subject: [PATCH 081/142] allow to specify only quadratic term in Dict

---
 src/polynomials.f90 | 34 +++++++++++++++++++++++-----------
 1 file changed, 23 insertions(+), 11 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 55aadf948..6c11c4598 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -13,7 +13,7 @@ module polynomials
 
   type, public :: tPolynomial
     real(pReal), dimension(:), allocatable :: coef
-    real(pReal) :: x_ref
+    real(pReal) :: x_ref = huge(0.0_pReal)
     contains
     procedure, public :: at => eval
     procedure, public :: der1_at => eval_der1
@@ -70,6 +70,7 @@ function polynomial_from_dict(dict,y,x) result(p)
 
   real(pReal), dimension(:), allocatable :: coef
   real(pReal) :: x_ref
+  integer :: i
 
 
   allocate(coef(1),source=dict%get_asFloat(y))
@@ -77,9 +78,10 @@ function polynomial_from_dict(dict,y,x) result(p)
   if (dict%contains(y//','//x)) then
     x_ref = dict%get_asFloat(x//'_ref')
     coef = [coef,dict%get_asFloat(y//','//x)]
-    if (dict%contains(y//','//x//'^2')) coef = [coef,dict%get_asFloat(y//','//x//'^2')]
-  else
-    x_ref = huge(0.0_pReal)                                                                         ! Simplify debugging
+  end if
+  if (dict%contains(y//','//x//'^2')) then
+    x_ref = dict%get_asFloat(x//'_ref')
+    coef = [coef,[(0.0_pReal,i=size(coef),2-1)],dict%get_asFloat(y//','//x//'^2')]
   end if
 
   p = Polynomial(coef,x_ref)
@@ -130,15 +132,17 @@ end function eval_der1
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of polynomical functionality.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest
+subroutine selfTest()
 
   type(tPolynomial) :: p1, p2
   real(pReal), dimension(3) :: coef
+  integer :: i
   real(pReal) :: x_ref, x
   class(tNode), pointer :: dict
-  character(len=pStringLen), dimension(3) :: coef_s
+  character(len=pStringLen), dimension(size(coef)) :: coef_s
   character(len=pStringLen) :: x_ref_s, x_s, YAML_s
 
+
   call random_number(coef)
   call random_number(x_ref)
   call random_number(x)
@@ -150,9 +154,9 @@ subroutine selfTest
   p1 = polynomial(coef,x_ref)
   if (dNeq(p1%at(x_ref),coef(1)))  error stop 'polynomial: @ref'
 
-  write(coef_s(1),*) coef(1)
-  write(coef_s(2),*) coef(2)
-  write(coef_s(3),*) coef(3)
+  do i = 1, size(coef_s)
+    write(coef_s(i),*) coef(i)
+  end do
   write(x_ref_s,*) x_ref
   write(x_s,*) x
   YAML_s = 'C: '//trim(adjustl(coef_s(1)))//IO_EOL//&
@@ -163,11 +167,19 @@ subroutine selfTest
   p2 = polynomial(dict%asDict(),'C','T')
   if (dNeq(p1%at(x),p2%at(x),1.0e-10_pReal))                      error stop 'polynomials: init'
 
-  p1 = polynomial(coef*[0.0_pReal,1.0_pReal,0.0_pReal],x_ref)
+  YAML_s = 'C: 0.0'//IO_EOL//&
+           'C,T: '//trim(adjustl(coef_s(2)))//IO_EOL//&
+           'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
+  Dict => YAML_parse_str(trim(YAML_s))
+  p1 = polynomial(dict%asDict(),'C','T')
   if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-10_pReal))         error stop 'polynomials: eval(odd)'
   if (dNeq(p1%der1_at(x),p1%der1_at(5.0_pReal*x),1.0e-10_pReal))  error stop 'polynomials: eval_der(odd)'
 
-  p1 = polynomial(coef*[0.0_pReal,0.0_pReal,1.0_pReal],x_ref)
+  YAML_s = 'C: 0.0'//IO_EOL//&
+           'C,T^2: '//trim(adjustl(coef_s(3)))//IO_EOL//&
+           'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
+  Dict => YAML_parse_str(trim(YAML_s))
+  p1 = polynomial(dict%asDict(),'C','T')
   if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1e-10_pReal))            error stop 'polynomials: eval(even)'
   if (dNeq(p1%der1_at(x_ref+x),-p1%der1_at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval_der(even)'
 

From 71e4fa222c6938033b03e16783c5f0e64bc4b314 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 7 May 2022 22:53:31 +0200
Subject: [PATCH 082/142] generic code for variable order

---
 src/polynomials.f90 | 14 +++++++++-----
 1 file changed, 9 insertions(+), 5 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 6c11c4598..9f30fe5ac 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -70,7 +70,8 @@ function polynomial_from_dict(dict,y,x) result(p)
 
   real(pReal), dimension(:), allocatable :: coef
   real(pReal) :: x_ref
-  integer :: i
+  integer :: i, o
+  character(len=1) :: o_s
 
 
   allocate(coef(1),source=dict%get_asFloat(y))
@@ -79,10 +80,13 @@ function polynomial_from_dict(dict,y,x) result(p)
     x_ref = dict%get_asFloat(x//'_ref')
     coef = [coef,dict%get_asFloat(y//','//x)]
   end if
-  if (dict%contains(y//','//x//'^2')) then
-    x_ref = dict%get_asFloat(x//'_ref')
-    coef = [coef,[(0.0_pReal,i=size(coef),2-1)],dict%get_asFloat(y//','//x//'^2')]
-  end if
+  do o = 2,2
+    write(o_s,'(I0.0)') o
+    if (dict%contains(y//','//x//'^'//o_s)) then
+      x_ref = dict%get_asFloat(x//'_ref')
+      coef = [coef,[(0.0_pReal,i=size(coef),o-1)],dict%get_asFloat(y//','//x//'^'//o_s)]
+    end if
+  end do
 
   p = Polynomial(coef,x_ref)
 

From 9605a5c2decec34d7f133831cbc612eabe9d30f9 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 7 May 2022 23:04:06 +0200
Subject: [PATCH 083/142] polynomial expansion up to order 4

---
 src/polynomials.f90 | 30 ++++++++++++++++++++++++------
 1 file changed, 24 insertions(+), 6 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 9f30fe5ac..321c24fb8 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -80,7 +80,7 @@ function polynomial_from_dict(dict,y,x) result(p)
     x_ref = dict%get_asFloat(x//'_ref')
     coef = [coef,dict%get_asFloat(y//','//x)]
   end if
-  do o = 2,2
+  do o = 2,4
     write(o_s,'(I0.0)') o
     if (dict%contains(y//','//x//'^'//o_s)) then
       x_ref = dict%get_asFloat(x//'_ref')
@@ -139,7 +139,7 @@ end function eval_der1
 subroutine selfTest()
 
   type(tPolynomial) :: p1, p2
-  real(pReal), dimension(3) :: coef
+  real(pReal), dimension(5) :: coef
   integer :: i
   real(pReal) :: x_ref, x
   class(tNode), pointer :: dict
@@ -166,6 +166,8 @@ subroutine selfTest()
   YAML_s = 'C: '//trim(adjustl(coef_s(1)))//IO_EOL//&
            'C,T: '//trim(adjustl(coef_s(2)))//IO_EOL//&
            'C,T^2: '//trim(adjustl(coef_s(3)))//IO_EOL//&
+           'C,T^3: '//trim(adjustl(coef_s(4)))//IO_EOL//&
+           'C,T^4: '//trim(adjustl(coef_s(5)))//IO_EOL//&
            'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
   Dict => YAML_parse_str(trim(YAML_s))
   p2 = polynomial(dict%asDict(),'C','T')
@@ -176,16 +178,32 @@ subroutine selfTest()
            'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
   Dict => YAML_parse_str(trim(YAML_s))
   p1 = polynomial(dict%asDict(),'C','T')
-  if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-10_pReal))         error stop 'polynomials: eval(odd)'
-  if (dNeq(p1%der1_at(x),p1%der1_at(5.0_pReal*x),1.0e-10_pReal))  error stop 'polynomials: eval_der(odd)'
+  if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-10_pReal))         error stop 'polynomials: eval(linear)'
+  if (dNeq(p1%der1_at(x),p1%der1_at(5.0_pReal*x),1.0e-10_pReal))  error stop 'polynomials: eval_der(linear)'
 
   YAML_s = 'C: 0.0'//IO_EOL//&
            'C,T^2: '//trim(adjustl(coef_s(3)))//IO_EOL//&
            'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
   Dict => YAML_parse_str(trim(YAML_s))
   p1 = polynomial(dict%asDict(),'C','T')
-  if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1e-10_pReal))            error stop 'polynomials: eval(even)'
-  if (dNeq(p1%der1_at(x_ref+x),-p1%der1_at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval_der(even)'
+  if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1e-10_pReal))            error stop 'polynomials: eval(quadratic)'
+  if (dNeq(p1%der1_at(x_ref+x),-p1%der1_at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval_der(quadratic)'
+
+  YAML_s = 'Y: 0.0'//IO_EOL//&
+           'Y,X^3: '//trim(adjustl(coef_s(2)))//IO_EOL//&
+           'X_ref: '//trim(adjustl(x_ref_s))//IO_EOL
+  Dict => YAML_parse_str(trim(YAML_s))
+  p1 = polynomial(dict%asDict(),'Y','X')
+  if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-10_pReal))         error stop 'polynomials: eval(cubic)'
+
+  YAML_s = 'Y: 0.0'//IO_EOL//&
+           'Y,X^4: '//trim(adjustl(coef_s(2)))//IO_EOL//&
+           'X_ref: '//trim(adjustl(x_ref_s))//IO_EOL
+  Dict => YAML_parse_str(trim(YAML_s))
+  p1 = polynomial(dict%asDict(),'Y','X')
+  if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1.0e-10_pReal))          error stop 'polynomials: eval(quartic)'
+
+
 
 end subroutine selfTest
 

From ec184cb8feb135a95838bf5ea9c070c8ab23c2c6 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 08:30:58 +0200
Subject: [PATCH 084/142] need to relax absolute tolerance

absolute values for quartic become quite high
---
 src/polynomials.f90 | 9 ++++-----
 1 file changed, 4 insertions(+), 5 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 321c24fb8..1a023eba1 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -190,19 +190,18 @@ subroutine selfTest()
   if (dNeq(p1%der1_at(x_ref+x),-p1%der1_at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval_der(quadratic)'
 
   YAML_s = 'Y: 0.0'//IO_EOL//&
-           'Y,X^3: '//trim(adjustl(coef_s(2)))//IO_EOL//&
+           'Y,X^3: '//trim(adjustl(coef_s(1)))//IO_EOL//&
            'X_ref: '//trim(adjustl(x_ref_s))//IO_EOL
   Dict => YAML_parse_str(trim(YAML_s))
   p1 = polynomial(dict%asDict(),'Y','X')
-  if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-10_pReal))         error stop 'polynomials: eval(cubic)'
+  if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-8_pReal))          error stop 'polynomials: eval(cubic)'
 
   YAML_s = 'Y: 0.0'//IO_EOL//&
-           'Y,X^4: '//trim(adjustl(coef_s(2)))//IO_EOL//&
+           'Y,X^4: '//trim(adjustl(coef_s(1)))//IO_EOL//&
            'X_ref: '//trim(adjustl(x_ref_s))//IO_EOL
   Dict => YAML_parse_str(trim(YAML_s))
   p1 = polynomial(dict%asDict(),'Y','X')
-  if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1.0e-10_pReal))          error stop 'polynomials: eval(quartic)'
-
+  if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1.0e-6_pReal))           error stop 'polynomials: eval(quartic)'
 
 
 end subroutine selfTest

From 2741fbd97768e5a914f33f354087d0bd57acabce Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 09:27:21 +0200
Subject: [PATCH 085/142] whitespace adjustments

- 1 empty line between dummy arguments/return value
- 2 empty lines between variable definition and actual code
---
 src/math.f90 | 45 ++++++++++++++++++++++++++++++++++++++++-----
 1 file changed, 40 insertions(+), 5 deletions(-)

diff --git a/src/math.f90 b/src/math.f90
index 75b9ddea2..94ad2c48d 100644
--- a/src/math.f90
+++ b/src/math.f90
@@ -127,8 +127,10 @@ pure recursive subroutine math_sort(a, istart, iend, sortDim)
 
   integer, dimension(:,:), intent(inout) :: a
   integer, intent(in),optional :: istart,iend, sortDim
+
   integer :: ipivot,s,e,d
 
+
   if (present(istart)) then
     s = istart
   else
@@ -164,9 +166,11 @@ pure recursive subroutine math_sort(a, istart, iend, sortDim)
     integer, dimension(:,:), intent(inout) :: a
     integer,                 intent(out)   :: p                                                     ! Pivot element
     integer,                 intent(in)    :: istart,iend,sort
-    integer, dimension(size(a,1))          :: tmp
+
+    integer, dimension(size(a,1)) :: tmp
     integer :: i,j
 
+
     do
       ! find the first element on the right side less than or equal to the pivot point
       do j = iend, istart, -1
@@ -204,8 +208,10 @@ pure function math_expand(what,how)
   real(pReal),   dimension(:), intent(in) :: what
   integer,       dimension(:), intent(in) :: how
   real(pReal), dimension(sum(how)) ::  math_expand
+
   integer :: i
 
+
   if (sum(how) == 0) return
 
   do i = 1, size(how)
@@ -221,9 +227,11 @@ end function math_expand
 pure function math_range(N)
 
   integer, intent(in) :: N                                                                          !< length of range
-  integer :: i
   integer, dimension(N) :: math_range
 
+  integer :: i
+
+
   math_range = [(i,i=1,N)]
 
 end function math_range
@@ -235,9 +243,11 @@ end function math_range
 pure function math_eye(d)
 
   integer, intent(in) :: d                                                                          !< tensor dimension
-  integer :: i
   real(pReal), dimension(d,d) :: math_eye
 
+  integer :: i
+
+
   math_eye = 0.0_pReal
   do i=1,d
     math_eye(i,i) = 1.0_pReal
@@ -302,6 +312,7 @@ real(pReal) pure function math_delta(i,j)
 
   integer, intent (in) :: i,j
 
+
   math_delta = merge(0.0_pReal, 1.0_pReal, i /= j)
 
 end function math_delta
@@ -315,6 +326,7 @@ pure function math_cross(A,B)
   real(pReal), dimension(3), intent(in) ::  A,B
   real(pReal), dimension(3) :: math_cross
 
+
   math_cross = [ A(2)*B(3) -A(3)*B(2), &
                  A(3)*B(1) -A(1)*B(3), &
                  A(1)*B(2) -A(2)*B(1) ]
@@ -329,6 +341,7 @@ pure function math_outer(A,B)
 
   real(pReal), dimension(:), intent(in) ::  A,B
   real(pReal), dimension(size(A,1),size(B,1)) ::  math_outer
+
   integer :: i,j
 
 
@@ -351,6 +364,7 @@ real(pReal) pure function math_inner(A,B)
   real(pReal), dimension(:),         intent(in) :: A
   real(pReal), dimension(size(A,1)), intent(in) :: B
 
+
   math_inner = sum(A*B)
 
 end function math_inner
@@ -363,6 +377,7 @@ real(pReal) pure function math_tensordot(A,B)
 
   real(pReal), dimension(3,3), intent(in) :: A,B
 
+
   math_tensordot = sum(A*B)
 
 end function math_tensordot
@@ -376,6 +391,7 @@ pure function math_mul3333xx33(A,B)
   real(pReal), dimension(3,3,3,3), intent(in) :: A
   real(pReal), dimension(3,3),     intent(in) :: B
   real(pReal), dimension(3,3) :: math_mul3333xx33
+
   integer :: i,j
 
 
@@ -395,11 +411,12 @@ end function math_mul3333xx33
 !--------------------------------------------------------------------------------------------------
 pure function math_mul3333xx3333(A,B)
 
-  integer :: i,j,k,l
   real(pReal), dimension(3,3,3,3), intent(in) :: A
   real(pReal), dimension(3,3,3,3), intent(in) :: B
   real(pReal), dimension(3,3,3,3) :: math_mul3333xx3333
 
+  integer :: i,j,k,l
+
 
 #ifndef __INTEL_COMPILER
   do concurrent(i=1:3, j=1:3, k=1:3, l=1:3)
@@ -424,6 +441,7 @@ pure function math_exp33(A,n)
   real(pReal) :: invFac
   integer     :: n_,i
 
+
   if (present(n)) then
     n_ = n
   else
@@ -456,6 +474,7 @@ pure function math_inv33(A)
   real(pReal) :: DetA
   logical     :: error
 
+
   call math_invert33(math_inv33,DetA,error,A)
   if (error) math_inv33 = 0.0_pReal
 
@@ -474,6 +493,7 @@ pure subroutine math_invert33(InvA, DetA, error, A)
   logical,                     intent(out) :: error
   real(pReal), dimension(3,3), intent(in)  :: A
 
+
   InvA(1,1) =  A(2,2) * A(3,3) - A(2,3) * A(3,2)
   InvA(2,1) = -A(2,1) * A(3,3) + A(2,3) * A(3,1)
   InvA(3,1) =  A(2,1) * A(3,2) - A(2,2) * A(3,1)
@@ -504,7 +524,7 @@ end subroutine math_invert33
 !--------------------------------------------------------------------------------------------------
 pure function math_invSym3333(A)
 
-  real(pReal),dimension(3,3,3,3)            :: math_invSym3333
+  real(pReal),dimension(3,3,3,3) :: math_invSym3333
 
   real(pReal),dimension(3,3,3,3),intent(in) :: A
 
@@ -513,6 +533,7 @@ pure function math_invSym3333(A)
   real(pReal), dimension(6*6) :: work
   integer                     :: ierr_i, ierr_f
 
+
   temp66 = math_sym3333to66(A)
   call dgetrf(6,6,temp66,6,ipiv6,ierr_i)
   call dgetri(6,temp66,6,ipiv6,work,size(work,1),ierr_f)
@@ -538,6 +559,7 @@ pure subroutine math_invert(InvA, error, A)
   real(pReal), dimension(size(A,1)**2) :: work
   integer                              :: ierr
 
+
   invA = A
   call dgetrf(size(A,1),size(A,1),invA,size(A,1),ipiv,ierr)
   error = (ierr /= 0)
@@ -555,6 +577,7 @@ pure function math_symmetric33(m)
   real(pReal), dimension(3,3) :: math_symmetric33
   real(pReal), dimension(3,3), intent(in) :: m
 
+
   math_symmetric33 = 0.5_pReal * (m + transpose(m))
 
 end function math_symmetric33
@@ -568,6 +591,7 @@ pure function math_skew33(m)
   real(pReal), dimension(3,3) :: math_skew33
   real(pReal), dimension(3,3), intent(in) :: m
 
+
   math_skew33 = m - math_symmetric33(m)
 
 end function math_skew33
@@ -581,6 +605,7 @@ pure function math_spherical33(m)
   real(pReal), dimension(3,3) :: math_spherical33
   real(pReal), dimension(3,3), intent(in) :: m
 
+
   math_spherical33 = math_I3 * math_trace33(m)/3.0_pReal
 
 end function math_spherical33
@@ -594,6 +619,7 @@ pure function math_deviatoric33(m)
   real(pReal), dimension(3,3) :: math_deviatoric33
   real(pReal), dimension(3,3), intent(in) :: m
 
+
   math_deviatoric33 = m - math_spherical33(m)
 
 end function math_deviatoric33
@@ -606,6 +632,7 @@ real(pReal) pure function math_trace33(m)
 
   real(pReal), dimension(3,3), intent(in) :: m
 
+
   math_trace33 = m(1,1) + m(2,2) + m(3,3)
 
 end function math_trace33
@@ -618,6 +645,7 @@ real(pReal) pure function math_det33(m)
 
   real(pReal), dimension(3,3), intent(in) :: m
 
+
   math_det33 = m(1,1)* (m(2,2)*m(3,3)-m(2,3)*m(3,2)) &
              - m(1,2)* (m(2,1)*m(3,3)-m(2,3)*m(3,1)) &
              + m(1,3)* (m(2,1)*m(3,2)-m(2,2)*m(3,1))
@@ -632,6 +660,7 @@ real(pReal) pure function math_detSym33(m)
 
   real(pReal), dimension(3,3), intent(in) :: m
 
+
   math_detSym33 = -(m(1,1)*m(2,3)**2 + m(2,2)*m(1,3)**2 + m(3,3)*m(1,2)**2) &
                   + m(1,1)*m(2,2)*m(3,3) + 2.0_pReal * m(1,2)*m(1,3)*m(2,3)
 
@@ -761,6 +790,7 @@ pure function math_99to3333(m99)
 
   integer :: i,j
 
+
 #ifndef __INTEL_COMPILER
   do concurrent(i=1:9, j=1:9)
     math_99to3333(MAPPLAIN(1,i),MAPPLAIN(2,i),MAPPLAIN(1,j),MAPPLAIN(2,j)) = m99(i,j)
@@ -1012,6 +1042,7 @@ pure subroutine math_eigh33(w,v,m)
   real(pReal) :: T, U, norm, threshold
   logical :: error
 
+
   w = math_eigvalsh33(m)
 
   v(1:3,2) = [ m(1, 2) * m(2, 3) - m(1, 3) * m(2, 2), &
@@ -1066,6 +1097,7 @@ pure function math_rotationalPart(F) result(R)
     I_F                                                                                             ! first two invariants of F
   real(pReal) :: x,Phi
 
+
   C = matmul(transpose(F),F)
   I_C = math_invariantsSym33(C)
   I_F = [math_trace33(F), 0.5*(math_trace33(F)**2 - math_trace33(matmul(F,F)))]
@@ -1105,6 +1137,7 @@ pure function math_eigvalsh(m)
   integer :: ierr
   real(pReal), dimension(size(m,1)**2) :: work
 
+
   m_= m                                                                                             ! copy matrix to input (will be destroyed)
   call dsyev('N','U',size(m,1),m_,size(m,1),math_eigvalsh,work,size(work,1),ierr)
   if (ierr /= 0) math_eigvalsh = IEEE_value(1.0_pReal,IEEE_quiet_NaN)
@@ -1126,6 +1159,7 @@ pure function math_eigvalsh33(m)
   real(pReal) :: P, Q, rho, phi
   real(pReal), parameter :: TOL=1.e-14_pReal
 
+
   I = math_invariantsSym33(m)                                                                       ! invariants are coefficients in characteristic polynomial apart for the sign of c0 and c2 in http://arxiv.org/abs/physics/0610206
 
   P = I(2)-I(1)**2/3.0_pReal                                                                        ! different from http://arxiv.org/abs/physics/0610206 (this formulation was in DAMASK)
@@ -1157,6 +1191,7 @@ pure function math_invariantsSym33(m)
   real(pReal), dimension(3,3), intent(in) :: m
   real(pReal), dimension(3) :: math_invariantsSym33
 
+
   math_invariantsSym33(1) = math_trace33(m)
   math_invariantsSym33(2) = m(1,1)*m(2,2) + m(1,1)*m(3,3) + m(2,2)*m(3,3) &
                           -(m(1,2)**2     + m(1,3)**2     + m(2,3)**2)

From 7d18ed307d9bae62132b2c5662862f11bdb698fe Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 09:30:26 +0200
Subject: [PATCH 086/142] hickup in documentation

---
 src/lattice.f90 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/lattice.f90 b/src/lattice.f90
index 79e3c1615..afff2a309 100644
--- a/src/lattice.f90
+++ b/src/lattice.f90
@@ -1966,8 +1966,8 @@ end function buildCoordinateSystem
 !--------------------------------------------------------------------------------------------------
 !> @brief Helper function to define transformation systems
 ! Needed to calculate Schmid matrix and rotated stiffness matrices.
-! @details: use c/a for cF -> cI transformation
-!           use a_cX for cF -> hP transformation
+! @details: use c/a for cF -> hP transformation
+!           use a_cX for cF -> cI transformation
 !--------------------------------------------------------------------------------------------------
 subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_cF,a_cI)
 

From 3854547ce80c58272a85c729e8c94472642e60cd Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Sun, 8 May 2022 12:40:58 +0200
Subject: [PATCH 087/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-291-g7d18ed307

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index ff467c7e1..346a2ab96 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-288-g2792153ca
+3.0.0-alpha6-291-g7d18ed307

From 72c29f744c3071001df8dd44815bb817574dc5b0 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 12:12:42 +0200
Subject: [PATCH 088/142] better tests

---
 src/polynomials.f90 | 17 +++++++++++------
 1 file changed, 11 insertions(+), 6 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 1a023eba1..2426ba48d 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -141,7 +141,7 @@ subroutine selfTest()
   type(tPolynomial) :: p1, p2
   real(pReal), dimension(5) :: coef
   integer :: i
-  real(pReal) :: x_ref, x
+  real(pReal) :: x_ref, x, y
   class(tNode), pointer :: dict
   character(len=pStringLen), dimension(size(coef)) :: coef_s
   character(len=pStringLen) :: x_ref_s, x_s, YAML_s
@@ -155,6 +155,9 @@ subroutine selfTest()
   x_ref = x_ref*10_pReal -0.5_pReal
   x = x*10_pReal -0.5_pReal
 
+  p1 = polynomial([coef(1)],x_ref)
+  if (dNeq(p1%at(x),coef(1)))      error stop 'polynomial: eval(constant)'
+
   p1 = polynomial(coef,x_ref)
   if (dNeq(p1%at(x_ref),coef(1)))  error stop 'polynomial: @ref'
 
@@ -172,6 +175,8 @@ subroutine selfTest()
   Dict => YAML_parse_str(trim(YAML_s))
   p2 = polynomial(dict%asDict(),'C','T')
   if (dNeq(p1%at(x),p2%at(x),1.0e-10_pReal))                      error stop 'polynomials: init'
+  y = coef(1)+coef(2)*(x-x_ref)+coef(3)*(x-x_ref)**2+coef(4)*(x-x_ref)**3+coef(5)*(x-x_ref)**4
+  if (dNeq(p1%at(x),y,1.0e-7_pReal))                             error stop 'polynomials: eval(full)'
 
   YAML_s = 'C: 0.0'//IO_EOL//&
            'C,T: '//trim(adjustl(coef_s(2)))//IO_EOL//&
@@ -189,15 +194,15 @@ subroutine selfTest()
   if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1e-10_pReal))            error stop 'polynomials: eval(quadratic)'
   if (dNeq(p1%der1_at(x_ref+x),-p1%der1_at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval_der(quadratic)'
 
-  YAML_s = 'Y: 0.0'//IO_EOL//&
-           'Y,X^3: '//trim(adjustl(coef_s(1)))//IO_EOL//&
+  YAML_s = 'Y: '//trim(adjustl(coef_s(1)))//IO_EOL//&
+           'Y,X^3: '//trim(adjustl(coef_s(2)))//IO_EOL//&
            'X_ref: '//trim(adjustl(x_ref_s))//IO_EOL
   Dict => YAML_parse_str(trim(YAML_s))
   p1 = polynomial(dict%asDict(),'Y','X')
-  if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-8_pReal))          error stop 'polynomials: eval(cubic)'
+  if (dNeq(p1%at(x_ref+x)-coef(1),-(p1%at(x_ref-x)-coef(1)),1.0e-8_pReal))          error stop 'polynomials: eval(cubic)'
 
-  YAML_s = 'Y: 0.0'//IO_EOL//&
-           'Y,X^4: '//trim(adjustl(coef_s(1)))//IO_EOL//&
+  YAML_s = 'Y: '//trim(adjustl(coef_s(1)))//IO_EOL//&
+           'Y,X^4: '//trim(adjustl(coef_s(2)))//IO_EOL//&
            'X_ref: '//trim(adjustl(x_ref_s))//IO_EOL
   Dict => YAML_parse_str(trim(YAML_s))
   p1 = polynomial(dict%asDict(),'Y','X')

From 240426402c95b1f9c5d13efd73e3e718d96afc87 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 13:32:14 +0200
Subject: [PATCH 089/142] using (faster) Horner evaluation

https://rosettacode.org/wiki/Horner%27s_rule_for_polynomial_evaluation
---
 src/polynomials.f90 | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 2426ba48d..d26aa300f 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -105,9 +105,9 @@ pure function eval(self,x) result(y)
   integer :: i
 
 
-  y = self%coef(0)
-  do i = 1, ubound(self%coef,1)
-    y = y + self%coef(i) * (x-self%x_ref)**i
+  y = 0.0_pReal
+  do i = ubound(self%coef,1), 0 , -1
+    y = y*(x-self%x_ref) + self%coef(i)
   enddo
 
 end function eval

From 8f9fbb30e5a0062160cbccd3f9d83d58bac9ed43 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 15:02:57 +0200
Subject: [PATCH 090/142] use fused multiply-add where possible

only possible for Intel compiler
---
 src/math.f90             | 28 +++++++++++++++++--------
 src/phase_mechanical.f90 | 45 +++++++++++++++++++++++++++++++---------
 src/polynomials.f90      |  8 +++++--
 3 files changed, 60 insertions(+), 21 deletions(-)

diff --git a/src/math.f90 b/src/math.f90
index 94ad2c48d..135d2b6fd 100644
--- a/src/math.f90
+++ b/src/math.f90
@@ -82,7 +82,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief initialization of random seed generator and internal checks
 !--------------------------------------------------------------------------------------------------
-subroutine math_init
+subroutine math_init()
 
   real(pReal), dimension(4) :: randTest
   integer :: randSize
@@ -1045,24 +1045,34 @@ pure subroutine math_eigh33(w,v,m)
 
   w = math_eigvalsh33(m)
 
-  v(1:3,2) = [ m(1, 2) * m(2, 3) - m(1, 3) * m(2, 2), &
-               m(1, 3) * m(1, 2) - m(2, 3) * m(1, 1), &
-               m(1, 2)**2]
+  v(1:3,2) = [ m(1,2) * m(2,3) - m(1,3) * m(2,2), &
+               m(1,3) * m(1,2) - m(2,3) * m(1,1), &
+               m(1,2)**2]
 
   T = maxval(abs(w))
   U = max(T, T**2)
   threshold = sqrt(5.68e-14_pReal * U**2)
 
-  v(1:3,1) = [ v(1,2) + m(1, 3) * w(1), &
-               v(2,2) + m(2, 3) * w(1), &
+#ifndef __INTEL_COMPILER
+  v(1:3,1) = [m(1,3)*w(1) + v(1,2), &
+              m(2,3)*w(1) + v(2,2), &
+#else
+  v(1:3,1) = [IEEE_FMA(m(1,3),w(1),v(1,2)), &
+              IEEE_FMA(m(2,3),w(1),v(2,2)), &
+#endif
               (m(1,1) - w(1)) * (m(2,2) - w(1)) - v(3,2)]
   norm = norm2(v(1:3, 1))
   fallback1: if (norm < threshold) then
     call math_eigh(w,v,error,m)
   else fallback1
     v(1:3,1) = v(1:3, 1) / norm
-    v(1:3,2) = [ v(1,2) + m(1, 3) * w(2), &
-                 v(2,2) + m(2, 3) * w(2), &
+#ifndef __INTEL_COMPILER
+    v(1:3,2) = [m(1,3)*w(2) + v(1,2), &
+                m(2,3)*w(2) + v(2,2), &
+#else
+    v(1:3,2) = [IEEE_FMA(m(1,3),w(2),v(1,2)), &
+                IEEE_FMA(m(2,3),w(2),v(2,2)), &
+#endif
                 (m(1,1) - w(2)) * (m(2,2) - w(2)) - v(3,2)]
     norm = norm2(v(1:3, 2))
     fallback2: if (norm < threshold) then
@@ -1300,7 +1310,7 @@ end function math_clip
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of some math functions.
 !--------------------------------------------------------------------------------------------------
-subroutine selfTest
+subroutine selfTest()
 
   integer, dimension(2,4) :: &
     sort_in_   = reshape([+1,+5,  +5,+6,  -1,-1,  +3,-2],[2,4])
diff --git a/src/phase_mechanical.f90 b/src/phase_mechanical.f90
index b13675e38..66b9ff090 100644
--- a/src/phase_mechanical.f90
+++ b/src/phase_mechanical.f90
@@ -680,8 +680,11 @@ function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result
   if (any(IEEE_is_NaN(dotState))) return
 
   sizeDotState = plasticState(ph)%sizeDotState
-  plasticState(ph)%state(1:sizeDotState,en) = subState0 &
-                                            + dotState * Delta_t
+#ifndef __INTEL_COMPILER
+  plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
+#else
+  plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
+#endif
 
   broken = plastic_deltaState(ph,en)
   if(broken) return
@@ -720,8 +723,11 @@ function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en
   sizeDotState = plasticState(ph)%sizeDotState
 
   r = - dotState * 0.5_pReal * Delta_t
-  plasticState(ph)%state(1:sizeDotState,en) = subState0 &
-                                            + dotState * Delta_t
+#ifndef __INTEL_COMPILER
+  plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
+#else
+  plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
+#endif
 
   broken = plastic_deltaState(ph,en)
   if(broken) return
@@ -842,12 +848,18 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
     dotState = A(1,stage) * plastic_RKdotState(1:sizeDotState,1)
 
     do n = 2, stage
-      dotState = dotState &
-               + A(n,stage) * plastic_RKdotState(1:sizeDotState,n)
+#ifndef __INTEL_COMPILER
+      dotState = dotState + A(n,stage)*plastic_RKdotState(1:sizeDotState,n)
+#else
+      dotState = IEEE_FMA(A(n,stage),plastic_RKdotState(1:sizeDotState,n),dotState)
+#endif
     enddo
 
-    plasticState(ph)%state(1:sizeDotState,en) = subState0 &
-                                              + dotState * Delta_t
+#ifndef __INTEL_COMPILER
+    plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
+#else
+    plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
+#endif
 
     broken = integrateStress(F_0+(F-F_0)*Delta_t*C(stage),subFp0,subFi0,Delta_t*C(stage), ph,en)
     if(broken) exit
@@ -861,8 +873,11 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
 
   plastic_RKdotState(1:sizeDotState,size(B)) = dotState
   dotState = matmul(plastic_RKdotState,B)
-  plasticState(ph)%state(1:sizeDotState,en) = subState0 &
-                                            + dotState * Delta_t
+#ifndef __INTEL_COMPILER
+  plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
+#else
+  plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
+#endif
 
   if(present(DB)) &
     broken = .not. converged(matmul(plastic_RKdotState(1:sizeDotState,1:size(DB)),DB) * Delta_t, &
@@ -1146,12 +1161,18 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
   else
     lhs_3333 = 0.0_pReal; rhs_3333 = 0.0_pReal
     do o=1,3; do p=1,3
+#ifndef __INTEL_COMPILER
       lhs_3333(1:3,1:3,o,p) = lhs_3333(1:3,1:3,o,p) &
                             + matmul(invSubFi0,dLidFi(1:3,1:3,o,p)) * Delta_t
       lhs_3333(1:3,o,1:3,p) = lhs_3333(1:3,o,1:3,p) &
                             + invFi*invFi(p,o)
       rhs_3333(1:3,1:3,o,p) = rhs_3333(1:3,1:3,o,p) &
                             - matmul(invSubFi0,dLidS(1:3,1:3,o,p)) * Delta_t
+#else
+      lhs_3333(1:3,1:3,o,p) = IEEE_FMA(matmul(invSubFi0,dLidFi(1:3,1:3,o,p)),Delta_t,lhs_3333(1:3,1:3,o,p))
+      lhs_3333(1:3,o,1:3,p) = IEEE_FMA(invFi,invFi(p,o),lhs_3333(1:3,o,1:3,p))
+      rhs_3333(1:3,1:3,o,p) = IEEE_FMA(matmul(invSubFi0,dLidS(1:3,1:3,o,p)),-Delta_t,rhs_3333(1:3,1:3,o,p))
+#endif
     enddo; enddo
     call math_invert(temp_99,error,math_3333to99(lhs_3333))
     if (error) then
@@ -1180,8 +1201,12 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
     temp_3333(1:3,1:3,p,o) = matmul(matmul(temp_33_2,dLpdS(1:3,1:3,p,o)), invFi) &
                            + matmul(temp_33_3,dLidS(1:3,1:3,p,o))
   enddo; enddo
+#ifndef __INTEL_COMPILER
   lhs_3333 = math_mul3333xx3333(dSdFe,temp_3333) * Delta_t &
            + math_mul3333xx3333(dSdFi,dFidS)
+#else
+  lhs_3333 = IEEE_FMA(math_mul3333xx3333(dSdFe,temp_3333),Delta_t,math_mul3333xx3333(dSdFi,dFidS))
+#endif
 
   call math_invert(temp_99,error,math_eye(9)+math_3333to99(lhs_3333))
   if (error) then
diff --git a/src/polynomials.f90 b/src/polynomials.f90
index d26aa300f..9b7386ec7 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -106,8 +106,12 @@ pure function eval(self,x) result(y)
 
 
   y = 0.0_pReal
-  do i = ubound(self%coef,1), 0 , -1
-    y = y*(x-self%x_ref) + self%coef(i)
+  do i = ubound(self%coef,1), 0, -1
+#ifndef __INTEL_COMPILER
+    y = y*(x-self%x_ref) +self%coef(i)
+#else
+    y = IEEE_FMA(y,x-self%x_ref,self%coef(i))
+#endif
   enddo
 
 end function eval

From b2052cb3c7549ef4d558718c072b50727465ab86 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 16:41:19 +0200
Subject: [PATCH 091/142] less strict tolerances

values can be in the order of 1e5, so 1e-6 precision is not too bad
---
 src/polynomials.f90 | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 9b7386ec7..ae7d1709c 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -178,9 +178,9 @@ subroutine selfTest()
            'T_ref: '//trim(adjustl(x_ref_s))//IO_EOL
   Dict => YAML_parse_str(trim(YAML_s))
   p2 = polynomial(dict%asDict(),'C','T')
-  if (dNeq(p1%at(x),p2%at(x),1.0e-10_pReal))                      error stop 'polynomials: init'
+  if (dNeq(p1%at(x),p2%at(x),1.0e-6_pReal))                      error stop 'polynomials: init'
   y = coef(1)+coef(2)*(x-x_ref)+coef(3)*(x-x_ref)**2+coef(4)*(x-x_ref)**3+coef(5)*(x-x_ref)**4
-  if (dNeq(p1%at(x),y,1.0e-7_pReal))                             error stop 'polynomials: eval(full)'
+  if (dNeq(p1%at(x),y,1.0e-6_pReal))                             error stop 'polynomials: eval(full)'
 
   YAML_s = 'C: 0.0'//IO_EOL//&
            'C,T: '//trim(adjustl(coef_s(2)))//IO_EOL//&
@@ -203,7 +203,7 @@ subroutine selfTest()
            'X_ref: '//trim(adjustl(x_ref_s))//IO_EOL
   Dict => YAML_parse_str(trim(YAML_s))
   p1 = polynomial(dict%asDict(),'Y','X')
-  if (dNeq(p1%at(x_ref+x)-coef(1),-(p1%at(x_ref-x)-coef(1)),1.0e-8_pReal))          error stop 'polynomials: eval(cubic)'
+  if (dNeq(p1%at(x_ref+x)-coef(1),-(p1%at(x_ref-x)-coef(1)),1.0e-8_pReal)) error stop 'polynomials: eval(cubic)'
 
   YAML_s = 'Y: '//trim(adjustl(coef_s(1)))//IO_EOL//&
            'Y,X^4: '//trim(adjustl(coef_s(2)))//IO_EOL//&

From d713026f7e31e060131c6c50733f9bcd0b7442c6 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 16:49:30 +0200
Subject: [PATCH 092/142] fast evaluation for (most common) case of constant

---
 src/polynomials.f90 | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index ae7d1709c..ffd70b61c 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -105,8 +105,8 @@ pure function eval(self,x) result(y)
   integer :: i
 
 
-  y = 0.0_pReal
-  do i = ubound(self%coef,1), 0, -1
+  y = self%coef(ubound(self%coef,1))
+  do i = ubound(self%coef,1)-1, 0, -1
 #ifndef __INTEL_COMPILER
     y = y*(x-self%x_ref) +self%coef(i)
 #else

From 10d8a63cb656aed2a529abd2db63019f235941e2 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 17:18:15 +0200
Subject: [PATCH 093/142] not used

and current code is not good (not using Horner scheme)
---
 src/polynomials.f90 | 23 -----------------------
 1 file changed, 23 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index ffd70b61c..61f20e796 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -16,7 +16,6 @@ module polynomials
     real(pReal) :: x_ref = huge(0.0_pReal)
     contains
     procedure, public :: at => eval
-    procedure, public :: der1_at => eval_der1
   end type tPolynomial
 
   interface polynomial
@@ -117,26 +116,6 @@ pure function eval(self,x) result(y)
 end function eval
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief Evaluate a first derivative of Polynomial.
-!--------------------------------------------------------------------------------------------------
-pure function eval_der1(self,x) result(y)
-
-  class(tPolynomial), intent(in) :: self
-  real(pReal), intent(in) :: x
-  real(pReal) :: y
-
-  integer :: i
-
-
-  y = 0.0_pReal
-  do i = 1, ubound(self%coef,1)
-    y = y + real(i,pReal)*self%coef(i) * (x-self%x_ref)**(i-1)
-  enddo
-
-end function eval_der1
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief Check correctness of polynomical functionality.
 !--------------------------------------------------------------------------------------------------
@@ -188,7 +167,6 @@ subroutine selfTest()
   Dict => YAML_parse_str(trim(YAML_s))
   p1 = polynomial(dict%asDict(),'C','T')
   if (dNeq(p1%at(x_ref+x),-p1%at(x_ref-x),1.0e-10_pReal))         error stop 'polynomials: eval(linear)'
-  if (dNeq(p1%der1_at(x),p1%der1_at(5.0_pReal*x),1.0e-10_pReal))  error stop 'polynomials: eval_der(linear)'
 
   YAML_s = 'C: 0.0'//IO_EOL//&
            'C,T^2: '//trim(adjustl(coef_s(3)))//IO_EOL//&
@@ -196,7 +174,6 @@ subroutine selfTest()
   Dict => YAML_parse_str(trim(YAML_s))
   p1 = polynomial(dict%asDict(),'C','T')
   if (dNeq(p1%at(x_ref+x),p1%at(x_ref-x),1e-10_pReal))            error stop 'polynomials: eval(quadratic)'
-  if (dNeq(p1%der1_at(x_ref+x),-p1%der1_at(x_ref-x),1e-10_pReal)) error stop 'polynomials: eval_der(quadratic)'
 
   YAML_s = 'Y: '//trim(adjustl(coef_s(1)))//IO_EOL//&
            'Y,X^3: '//trim(adjustl(coef_s(2)))//IO_EOL//&

From b376b10b7a876b0cb9c7fd2de7d4093a45b21a77 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 17:47:20 +0200
Subject: [PATCH 094/142] classic Intel gives FPE

---
 src/math.f90             |  4 ++--
 src/phase_mechanical.f90 | 14 +++++++-------
 src/polynomials.f90      |  2 +-
 3 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/math.f90 b/src/math.f90
index 135d2b6fd..25c90ccf4 100644
--- a/src/math.f90
+++ b/src/math.f90
@@ -1053,7 +1053,7 @@ pure subroutine math_eigh33(w,v,m)
   U = max(T, T**2)
   threshold = sqrt(5.68e-14_pReal * U**2)
 
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
   v(1:3,1) = [m(1,3)*w(1) + v(1,2), &
               m(2,3)*w(1) + v(2,2), &
 #else
@@ -1066,7 +1066,7 @@ pure subroutine math_eigh33(w,v,m)
     call math_eigh(w,v,error,m)
   else fallback1
     v(1:3,1) = v(1:3, 1) / norm
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
     v(1:3,2) = [m(1,3)*w(2) + v(1,2), &
                 m(2,3)*w(2) + v(2,2), &
 #else
diff --git a/src/phase_mechanical.f90 b/src/phase_mechanical.f90
index 66b9ff090..fc9e40e02 100644
--- a/src/phase_mechanical.f90
+++ b/src/phase_mechanical.f90
@@ -680,7 +680,7 @@ function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result
   if (any(IEEE_is_NaN(dotState))) return
 
   sizeDotState = plasticState(ph)%sizeDotState
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
   plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
 #else
   plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
@@ -723,7 +723,7 @@ function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en
   sizeDotState = plasticState(ph)%sizeDotState
 
   r = - dotState * 0.5_pReal * Delta_t
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
   plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
 #else
   plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
@@ -848,14 +848,14 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
     dotState = A(1,stage) * plastic_RKdotState(1:sizeDotState,1)
 
     do n = 2, stage
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
       dotState = dotState + A(n,stage)*plastic_RKdotState(1:sizeDotState,n)
 #else
       dotState = IEEE_FMA(A(n,stage),plastic_RKdotState(1:sizeDotState,n),dotState)
 #endif
     enddo
 
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
     plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
 #else
     plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
@@ -873,7 +873,7 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
 
   plastic_RKdotState(1:sizeDotState,size(B)) = dotState
   dotState = matmul(plastic_RKdotState,B)
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
   plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
 #else
   plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
@@ -1161,7 +1161,7 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
   else
     lhs_3333 = 0.0_pReal; rhs_3333 = 0.0_pReal
     do o=1,3; do p=1,3
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
       lhs_3333(1:3,1:3,o,p) = lhs_3333(1:3,1:3,o,p) &
                             + matmul(invSubFi0,dLidFi(1:3,1:3,o,p)) * Delta_t
       lhs_3333(1:3,o,1:3,p) = lhs_3333(1:3,o,1:3,p) &
@@ -1201,7 +1201,7 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
     temp_3333(1:3,1:3,p,o) = matmul(matmul(temp_33_2,dLpdS(1:3,1:3,p,o)), invFi) &
                            + matmul(temp_33_3,dLidS(1:3,1:3,p,o))
   enddo; enddo
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
   lhs_3333 = math_mul3333xx3333(dSdFe,temp_3333) * Delta_t &
            + math_mul3333xx3333(dSdFi,dFidS)
 #else
diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 61f20e796..46e338b19 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -106,7 +106,7 @@ pure function eval(self,x) result(y)
 
   y = self%coef(ubound(self%coef,1))
   do i = ubound(self%coef,1)-1, 0, -1
-#ifndef __INTEL_COMPILER
+#ifndef __INTEL_LLVM_COMPILER
     y = y*(x-self%x_ref) +self%coef(i)
 #else
     y = IEEE_FMA(y,x-self%x_ref,self%coef(i))

From 53796fce7a6ea194981bb9165b22df95b5724eb7 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 19:57:25 +0200
Subject: [PATCH 095/142] trustworthy reference

---
 src/polynomials.f90 | 9 +++++----
 1 file changed, 5 insertions(+), 4 deletions(-)

diff --git a/src/polynomials.f90 b/src/polynomials.f90
index 46e338b19..c883528ca 100644
--- a/src/polynomials.f90
+++ b/src/polynomials.f90
@@ -94,6 +94,7 @@ end function polynomial_from_dict
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Evaluate a Polynomial.
+!> @details https://nvlpubs.nist.gov/nistpubs/jres/71b/jresv71bn1p11_a1b.pdf (eq. 1.2)
 !--------------------------------------------------------------------------------------------------
 pure function eval(self,x) result(y)
 
@@ -101,15 +102,15 @@ pure function eval(self,x) result(y)
   real(pReal), intent(in) :: x
   real(pReal) :: y
 
-  integer :: i
+  integer :: o
 
 
   y = self%coef(ubound(self%coef,1))
-  do i = ubound(self%coef,1)-1, 0, -1
+  do o = ubound(self%coef,1)-1, 0, -1
 #ifndef __INTEL_LLVM_COMPILER
-    y = y*(x-self%x_ref) +self%coef(i)
+    y = y*(x-self%x_ref) +self%coef(o)
 #else
-    y = IEEE_FMA(y,x-self%x_ref,self%coef(i))
+    y = IEEE_FMA(y,x-self%x_ref,self%coef(o))
 #endif
   enddo
 

From 268ff26232b527a38a420a34980be8297d64011c Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 22:09:10 +0200
Subject: [PATCH 096/142] need powershell commands

---
 .github/workflows/Python.yml | 7 +++++++
 1 file changed, 7 insertions(+)

diff --git a/.github/workflows/Python.yml b/.github/workflows/Python.yml
index 9329fb6fc..15e04fb18 100644
--- a/.github/workflows/Python.yml
+++ b/.github/workflows/Python.yml
@@ -32,6 +32,13 @@ jobs:
           export VERSION=$(cat VERSION)
           echo ${VERSION%-*} > VERSION
 
+      - name: Strip git hash (Windows)
+        if: runner.os == 'Windows'
+        run: |
+          $VERSION = Get-Content VERSION -first 1
+          $VERSION,$_ = $VERSION -Split '-g',2,"simplematch"
+          $VERSION | Out-File VERSION
+
       - name: Install and run unit tests (Unix)
         if: runner.os != 'Windows'
         run: |

From f27969caf9ab3013705921c8c89b6963f8f2ecaf Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sun, 8 May 2022 23:22:03 +0200
Subject: [PATCH 097/142] documenting and testing

---
 python/damask/_rotation.py       | 17 ++++++++++++++---
 python/tests/test_Orientation.py |  7 +++++++
 2 files changed, 21 insertions(+), 3 deletions(-)

diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py
index a0baf1a0b..b24c864b3 100644
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@@ -1126,8 +1126,8 @@ class Rotation:
 
         Notes
         -----
-        The default crystal direction (θ=0,φ=0) direction is [0 0 1],
-        the default sample direction (θ=0,φ=0) is z.
+        The crystal direction for (θ=0,φ=0) is [0 0 1],
+        the sample direction for (θ=0,φ=0) is z.
 
         Polar coordinates follow the ISO 80000-2:2019 convention
         typically used in physics.
@@ -1137,7 +1137,18 @@ class Rotation:
 
         Examples
         --------
-        tbd
+        Create an ideal α-fiber texture (<1 1 0> ǀǀ RD=x) consisting of
+        200 orientations:
+
+        >>> import damask
+        >>> import numpy as np
+        >>> alpha = damask.Rotation.from_fiber_component([np.pi/4.,0.],[np.pi/2.,0.],shape=200)
+
+        Create an ideal γ-fiber texture (<1 1 1> ǀǀ ND=z) consisting of
+        100 orientations:
+
+        >>> import damask
+        >>> gamma = damask.Rotation.from_fiber_component([54.7,45.0],[0.,0.],shape=100,degrees=True)
 
         """
         rng = np.random.default_rng(rng_seed)
diff --git a/python/tests/test_Orientation.py b/python/tests/test_Orientation.py
index 729967539..17da524d8 100644
--- a/python/tests/test_Orientation.py
+++ b/python/tests/test_Orientation.py
@@ -158,6 +158,13 @@ class TestOrientation:
                                                        sigma=0.0,shape=None,rng_seed=0,lattice='cI').quaternion
                    == r.quaternion)
 
+    @pytest.mark.parametrize('crystal,sample,direction,color',[([np.pi/4,0],[np.pi/2,0],[1,0,0],[0,1,0]),
+                                                               ([np.arccos(3**(-.5)),np.pi/4,0],[0,0],[0,0,1],[0,0,1])])
+    def test_fiber_IPF(self,crystal,sample,direction,color):
+        fiber = Orientation.from_fiber_component(crystal=crystal,sample=sample,family='cubic',shape=200)
+        print(np.allclose(fiber.IPF_color(direction),color))
+
+
     @pytest.mark.parametrize('kwargs',[
                                         dict(lattice='aP',a=1.0,b=1.1,c=1.2,alpha=np.pi/4.5,beta=np.pi/3.5,gamma=np.pi/2.5),
                                         dict(lattice='mP',a=1.0,b=1.1,c=1.2,                beta=np.pi/3.5),

From 0cfba2e6d8b875e3a4f8cd6fd6d1ee4ae70b81bd Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Mon, 9 May 2022 02:34:49 +0200
Subject: [PATCH 098/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-293-g268ff2623

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 346a2ab96..b8d1ebfe6 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-291-g7d18ed307
+3.0.0-alpha6-293-g268ff2623

From 0b83a8ca10ac5ce2be5c9c255e7804fbc6d309fe Mon Sep 17 00:00:00 2001
From: Franz Roters <f.roters@mpie.de>
Date: Mon, 9 May 2022 14:05:30 +0200
Subject: [PATCH 099/142] new Marc version

---
 .gitlab-ci.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index e7cccb6bd..faaf66564 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -47,7 +47,7 @@ variables:
   PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
   PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
   # ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-  MSC: "FEM/MSC/2021.3.1"
+  MSC: "FEM/MSC/2022.1"
   IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
   HDF5Marc: "HDF5/1.12.1/Intel-19.1.2"
 

From 675e9c911d120e7907fb94ad4bf000011627e7c3 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Mon, 9 May 2022 20:16:57 +0200
Subject: [PATCH 100/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-312-g6e7372f30

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index b8d1ebfe6..9b4527e73 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-293-g268ff2623
+3.0.0-alpha6-312-g6e7372f30

From 087302a2a4a7c26f0af2543fa9773e3d7bb79ae6 Mon Sep 17 00:00:00 2001
From: Franz Roters <f.roters@mpie.de>
Date: Tue, 10 May 2022 09:00:55 +0200
Subject: [PATCH 101/142] chnage Marc default version to 2022.1

---
 python/damask/solver/_marc.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/python/damask/solver/_marc.py b/python/damask/solver/_marc.py
index 3d006d27b..8b7f7acba 100644
--- a/python/damask/solver/_marc.py
+++ b/python/damask/solver/_marc.py
@@ -3,7 +3,7 @@ import shlex
 import re
 from pathlib import Path
 
-_marc_version = '2021.3.1'
+_marc_version = '2022.1'
 _marc_root = '/opt/msc'
 _damask_root = str(Path(__file__).parents[3])
 

From bdad6238114d7cfe82fdadc5c5a65f2fbc7c0f96 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Tue, 10 May 2022 20:23:53 +0200
Subject: [PATCH 102/142] correct name for test

---
 PRIVATE | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/PRIVATE b/PRIVATE
index 3561f74a5..24b15b74b 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit 3561f74a5852c32e2c3da4dc48090b517cfa8e90
+Subproject commit 24b15b74b16e0a58e0ab5a645825111deb259f98

From c9f344758acd8b64f6ff36d169ca8f55b7d36798 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Tue, 10 May 2022 15:25:45 -0400
Subject: [PATCH 103/142] use symmetry-aware Miller brackets in Result.add_pole

---
 python/damask/_result.py    | 18 +++++++++++-------
 python/tests/test_Result.py | 17 ++++++++++-------
 2 files changed, 21 insertions(+), 14 deletions(-)

diff --git a/python/damask/_result.py b/python/damask/_result.py
index b5f08a87d..2eb4e585a 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -1025,17 +1025,21 @@ class Result:
     @staticmethod
     def _add_pole(q,uvw,hkl,with_symmetry):
         c = q['meta']['c/a'] if 'c/a' in q['meta'] else 1
+        brackets = ['[]','()','〈〉','{}'][(uvw is None)*1+with_symmetry*2]
+        label = 'p^' + '{}{} {} {}{}'.format(brackets[0],
+                                              *(uvw if uvw else hkl),
+                                              brackets[-1],)
         pole = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c).to_pole(uvw=uvw,hkl=hkl,with_symmetry=with_symmetry)
 
         return {
                 'data': pole,
-                'label': 'p^[{} {} {}]'.format(*uvw) if uvw else 'p^({} {} {})'.format(*hkl),
+                'label': label,
                 'meta' : {
-                           'unit':        '1',
-                           'description': 'lab frame vector along lattice ' \
-                                          + ('direction' if uvw else 'plane') \
-                                          + ('s' if with_symmetry else ''),
-                           'creator':     'add_pole'
+                          'unit':        '1',
+                          'description': 'lab frame vector along lattice ' \
+                                         + ('direction' if uvw else 'plane') \
+                                         + ('s' if with_symmetry else ''),
+                          'creator':     'add_pole'
                           }
                 }
     def add_pole(self,q='O',*,uvw=None,hkl=None,with_symmetry=False):
@@ -1047,7 +1051,7 @@ class Result:
         q : str
             Name of the dataset containing the crystallographic orientation as quaternions.
             Defaults to 'O'.
-        uvw|hkl : numpy.ndarray of shape (...,3)
+        uvw|hkl : numpy.ndarray of shape (3)
             Miller indices of crystallographic direction or plane normal.
         with_symmetry : bool, optional
             Calculate all N symmetrically equivalent vectors.
diff --git a/python/tests/test_Result.py b/python/tests/test_Result.py
index 9cc8f5643..559ff514f 100644
--- a/python/tests/test_Result.py
+++ b/python/tests/test_Result.py
@@ -24,8 +24,7 @@ def default(tmp_path,ref_path):
     """Small Result file in temp location for modification."""
     fname = '12grains6x7x8_tensionY.hdf5'
     shutil.copy(ref_path/fname,tmp_path)
-    f = Result(tmp_path/fname)
-    return f.view(times=20.0)
+    return Result(tmp_path/fname).view(times=20.0)
 
 @pytest.fixture
 def single_phase(tmp_path,ref_path):
@@ -226,15 +225,19 @@ class TestResult:
         assert np.allclose(in_memory,in_file)
 
     @pytest.mark.parametrize('options',[{'uvw':[1,0,0],'with_symmetry':False},
-                                        {'hkl':[0,1,1],'with_symmetry':True}])
+                                        {'uvw':[1,1,0],'with_symmetry':True},
+                                        {'hkl':[0,1,1],'with_symmetry':True},
+                                        {'hkl':[1,1,1],'with_symmetry':False},
+                                        ])
     def test_add_pole(self,default,options):
         default.add_pole(**options)
         rot = default.place('O')
         in_memory = Orientation(rot,lattice=rot.dtype.metadata['lattice']).to_pole(**options)
-        brackets = ['[[]','[]]'] if 'uvw' in options.keys() else ['(',')']                          # escape fnmatch
-        label = '{}{} {} {}{}'.format(brackets[0],*(list(options.values())[0]),brackets[1])
-        in_file = default.place(f'p^{label}')
-        print(in_file - in_memory)
+        brackets = [['[[]','[]]'],'()','〈〉','{}'][('hkl' in options)*1+(options['with_symmetry'])*2]   # escape fnmatch
+        label = 'p^{}{} {} {}{}'.format(brackets[0],
+                                        *(list(options.values())[0]),
+                                        brackets[-1])
+        in_file = default.place(label)
         assert np.allclose(in_memory,in_file)
 
     def test_add_rotation(self,default):

From 75272163cd4e915a9ccc3933347d47509aac9076 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Tue, 10 May 2022 15:45:19 -0400
Subject: [PATCH 104/142] slight polish of help messages

---
 python/damask/_rotation.py | 20 ++++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/python/damask/_rotation.py b/python/damask/_rotation.py
index f138fbb8a..4a143585e 100644
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@@ -721,7 +721,7 @@ class Rotation:
         Parameters
         ----------
         q : numpy.ndarray, shape (...,4)
-            Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1, q_0 ≥ 0.
+            Unit quaternion (q_0, q_1, q_2, q_3) in positive real hemisphere, i.e. ǀqǀ = 1 and q_0 ≥ 0.
         accept_homomorph : bool, optional
             Allow homomorphic variants, i.e. q_0 < 0 (negative real hemisphere).
             Defaults to False.
@@ -777,11 +777,11 @@ class Rotation:
 
     @staticmethod
     def from_axis_angle(axis_angle: np.ndarray,
-                        degrees:bool = False,
+                        degrees: bool = False,
                         normalize: bool = False,
                         P: Literal[1, -1] = -1) -> 'Rotation':
         """
-        Initialize from Axis angle pair.
+        Initialize from axis–angle pair.
 
         Parameters
         ----------
@@ -818,12 +818,12 @@ class Rotation:
                    orthonormal: bool = True,
                    reciprocal: bool = False) -> 'Rotation':
         """
-        Initialize from lattice basis vectors.
+        Initialize from basis vector triplet.
 
         Parameters
         ----------
         basis : numpy.ndarray, shape (...,3,3)
-            Three three-dimensional lattice basis vectors.
+            Three three-dimensional basis vectors.
         orthonormal : bool, optional
             Basis is strictly orthonormal, i.e. is free of stretch components. Defaults to True.
         reciprocal : bool, optional
@@ -857,7 +857,7 @@ class Rotation:
         Parameters
         ----------
         R : numpy.ndarray, shape (...,3,3)
-            Rotation matrix with det(R) = 1, R.T ∙ R = I.
+            Rotation matrix with det(R) = 1 and R.T ∙ R = I.
 
         """
         return Rotation.from_basis(R)
@@ -866,14 +866,14 @@ class Rotation:
     def from_parallel(a: np.ndarray,
                       b: np.ndarray ) -> 'Rotation':
         """
-        Initialize from pairs of two orthogonal lattice basis vectors.
+        Initialize from pairs of two orthogonal basis vectors.
 
         Parameters
         ----------
         a : numpy.ndarray, shape (...,2,3)
-            Two three-dimensional lattice vectors of first orthogonal basis.
+            Two three-dimensional vectors of first orthogonal basis.
         b : numpy.ndarray, shape (...,2,3)
-            Corresponding three-dimensional lattice vectors of second basis.
+            Corresponding three-dimensional vectors of second basis.
 
         """
         a_ = np.array(a)
@@ -896,7 +896,7 @@ class Rotation:
                               normalize: bool = False,
                               P: Literal[1, -1] = -1) -> 'Rotation':
         """
-        Initialize from Rodrigues–Frank vector (angle separated from axis).
+        Initialize from Rodrigues–Frank vector (with angle separated from axis).
 
         Parameters
         ----------

From 302f020f6346e0ba4aae0304180021a89b180204 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Wed, 11 May 2022 07:02:20 +0200
Subject: [PATCH 105/142] looks better

at least on Linux
---
 python/damask/_result.py    | 2 +-
 python/tests/test_Result.py | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/python/damask/_result.py b/python/damask/_result.py
index 2eb4e585a..253881731 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -1025,7 +1025,7 @@ class Result:
     @staticmethod
     def _add_pole(q,uvw,hkl,with_symmetry):
         c = q['meta']['c/a'] if 'c/a' in q['meta'] else 1
-        brackets = ['[]','()','〈〉','{}'][(uvw is None)*1+with_symmetry*2]
+        brackets = ['[]','()','⟨⟩','{}'][(uvw is None)*1+with_symmetry*2]
         label = 'p^' + '{}{} {} {}{}'.format(brackets[0],
                                               *(uvw if uvw else hkl),
                                               brackets[-1],)
diff --git a/python/tests/test_Result.py b/python/tests/test_Result.py
index 559ff514f..7e107494a 100644
--- a/python/tests/test_Result.py
+++ b/python/tests/test_Result.py
@@ -233,7 +233,7 @@ class TestResult:
         default.add_pole(**options)
         rot = default.place('O')
         in_memory = Orientation(rot,lattice=rot.dtype.metadata['lattice']).to_pole(**options)
-        brackets = [['[[]','[]]'],'()','〈〉','{}'][('hkl' in options)*1+(options['with_symmetry'])*2]   # escape fnmatch
+        brackets = [['[[]','[]]'],'()','⟨⟩','{}'][('hkl' in options)*1+(options['with_symmetry'])*2]   # escape fnmatch
         label = 'p^{}{} {} {}{}'.format(brackets[0],
                                         *(list(options.values())[0]),
                                         brackets[-1])

From b080e414ae73cbfadf198fb0e0fca829728bd7e4 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Wed, 11 May 2022 08:55:55 -0400
Subject: [PATCH 106/142] normalize to_pole output by default

---
 python/damask/_orientation.py    | 11 +++++++++--
 python/tests/test_Orientation.py |  4 ++--
 2 files changed, 11 insertions(+), 4 deletions(-)

diff --git a/python/damask/_orientation.py b/python/damask/_orientation.py
index 534a9548d..0c995110c 100644
--- a/python/damask/_orientation.py
+++ b/python/damask/_orientation.py
@@ -786,7 +786,8 @@ class Orientation(Rotation,Crystal):
     def to_pole(self, *,
                 uvw: FloatSequence = None,
                 hkl: FloatSequence = None,
-                with_symmetry: bool = False) -> np.ndarray:
+                with_symmetry: bool = False,
+                normalize: bool = True) -> np.ndarray:
         """
         Calculate lab frame vector along lattice direction [uvw] or plane normal (hkl).
 
@@ -795,9 +796,13 @@ class Orientation(Rotation,Crystal):
         uvw|hkl : numpy.ndarray, shape (...,3)
             Miller indices of crystallographic direction or plane normal.
             Shape of vector blends with shape of own rotation array.
-            For example, a rotation array, shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
+            For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
         with_symmetry : bool, optional
             Calculate all N symmetrically equivalent vectors.
+            Defaults to False.
+        normalize : bool, optional
+            Normalize output vector.
+            Defaults to True.
 
         Returns
         -------
@@ -807,6 +812,8 @@ class Orientation(Rotation,Crystal):
         """
         v = self.to_frame(uvw=uvw,hkl=hkl)
         blend = util.shapeblender(self.shape,v.shape[:-1])
+        if normalize:
+            v /= np.linalg.norm(v,axis=-1,keepdims=len(v.shape)>1)
         if with_symmetry:
             sym_ops = self.symmetry_operations
             shape = v.shape[:-1]+sym_ops.shape
diff --git a/python/tests/test_Orientation.py b/python/tests/test_Orientation.py
index 729967539..6eedd3b77 100644
--- a/python/tests/test_Orientation.py
+++ b/python/tests/test_Orientation.py
@@ -173,8 +173,8 @@ class TestOrientation:
             o = Orientation.from_directions(uvw=a,hkl=c,**kwargs)
             x = o.to_pole(uvw=a)
             z = o.to_pole(hkl=c)
-            assert np.isclose(np.dot(x/np.linalg.norm(x),np.array([1,0,0])),1) \
-               and np.isclose(np.dot(z/np.linalg.norm(z),np.array([0,0,1])),1)
+            assert np.isclose(np.dot(x,np.array([1,0,0])),1) \
+               and np.isclose(np.dot(z,np.array([0,0,1])),1)
 
     @pytest.mark.parametrize('function',[Orientation.from_random,
                                          Orientation.from_quaternion,

From 35aa8a9bc61148ca77cbc25efcbdd869e6cbaf7a Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Wed, 11 May 2022 09:19:48 -0400
Subject: [PATCH 107/142] combine table.add and .set

---
 python/damask/_table.py          | 57 +++++++++++---------------------
 python/tests/test_Grid.py        |  2 +-
 python/tests/test_Orientation.py |  2 +-
 python/tests/test_Table.py       |  4 +--
 4 files changed, 24 insertions(+), 41 deletions(-)

diff --git a/python/damask/_table.py b/python/damask/_table.py
index 841842fc0..f440b7302 100644
--- a/python/damask/_table.py
+++ b/python/damask/_table.py
@@ -363,14 +363,14 @@ class Table:
             data: np.ndarray,
             info: str = None) -> 'Table':
         """
-        Set column data.
+        Add new or replace existing column data.
 
         Parameters
         ----------
         label : str
             Column label.
         data : numpy.ndarray
-            Replacement data.
+            Column data.
         info : str, optional
             Human-readable information about the modified data.
 
@@ -382,49 +382,32 @@ class Table:
         """
         dup = self.copy()
         dup._add_comment(label, data.shape[1:], info)
+
         if m := re.match(r'(.*)\[((\d+,)*(\d+))\]',label):
             key = m.group(1)
-            idx = np.ravel_multi_index(tuple(map(int,m.group(2).split(","))),
-                                       self.shapes[key])
-            iloc = dup.data.columns.get_loc(key).tolist().index(True) + idx
-            dup.data.iloc[:,iloc] = data
         else:
-            dup.data[label]       = data.reshape(dup.data[label].shape)
-        return dup
+            key = label
 
+        if key in dup.shapes:
 
-    def add(self,
-            label: str,
-            data: np.ndarray,
-            info: str = None) -> 'Table':
-        """
-        Add column data.
+            if m:
+                idx = np.ravel_multi_index(tuple(map(int,m.group(2).split(","))),
+                                           self.shapes[key])
+                iloc = dup.data.columns.get_loc(key).tolist().index(True) + idx
+                dup.data.iloc[:,iloc] = data
+            else:
+                dup.data[label]       = data.reshape(dup.data[label].shape)
 
-        Parameters
-        ----------
-        label : str
-            Column label.
-        data : numpy.ndarray
-            New data.
-        info : str, optional
-            Human-readable information about the new data.
+        else:
 
-        Returns
-        -------
-        updated : damask.Table
-            Updated table.
+            dup.shapes[label] = data.shape[1:] if len(data.shape) > 1 else (1,)
+            size = np.prod(data.shape[1:],dtype=int)
+            new = pd.DataFrame(data=data.reshape(-1,size),
+                               columns=[label]*size,
+                              )
+            new.index = dup.data.index
+            dup.data = pd.concat([dup.data,new],axis=1)
 
-        """
-        dup = self.copy()
-        dup._add_comment(label,data.shape[1:],info)
-
-        dup.shapes[label] = data.shape[1:] if len(data.shape) > 1 else (1,)
-        size = np.prod(data.shape[1:],dtype=int)
-        new = pd.DataFrame(data=data.reshape(-1,size),
-                           columns=[label]*size,
-                          )
-        new.index = dup.data.index
-        dup.data = pd.concat([dup.data,new],axis=1)
         return dup
 
 
diff --git a/python/tests/test_Grid.py b/python/tests/test_Grid.py
index 9fb2f310c..05344d28d 100644
--- a/python/tests/test_Grid.py
+++ b/python/tests/test_Grid.py
@@ -441,7 +441,7 @@ class TestGrid:
         z = np.ones(cells.prod())
         z[cells[:2].prod()*int(cells[2]/2):] = 0
         t = Table({'coords':3,'z':1},np.column_stack((coords,z)))
-        t = t.add('indicator',t.get('coords')[:,0])
+        t = t.set('indicator',t.get('coords')[:,0])
         g = Grid.from_table(t,'coords',['indicator','z'])
         assert g.N_materials == g.cells[0]*2 and (g.material[:,:,-1]-g.material[:,:,0] == cells[0]).all()
 
diff --git a/python/tests/test_Orientation.py b/python/tests/test_Orientation.py
index 729967539..61c4948be 100644
--- a/python/tests/test_Orientation.py
+++ b/python/tests/test_Orientation.py
@@ -169,7 +169,7 @@ class TestOrientation:
     def test_from_directions(self,kwargs):
         for a,b in np.random.random((10,2,3)):
             c = np.cross(b,a)
-            if np.all(np.isclose(c,0)): continue
+            if np.allclose(c,0): continue
             o = Orientation.from_directions(uvw=a,hkl=c,**kwargs)
             x = o.to_pole(uvw=a)
             z = o.to_pole(hkl=c)
diff --git a/python/tests/test_Table.py b/python/tests/test_Table.py
index 812f2848f..e530abe58 100644
--- a/python/tests/test_Table.py
+++ b/python/tests/test_Table.py
@@ -51,7 +51,7 @@ class TestTable:
 
     def test_add(self,default):
         d = np.random.random((5,9))
-        assert np.allclose(d,default.add('nine',d,'random data').get('nine'))
+        assert np.allclose(d,default.set('nine',d,'random data').get('nine'))
 
     def test_isclose(self,default):
         assert default.isclose(default).all()
@@ -200,6 +200,6 @@ class TestTable:
         t = Table({'v':(2,)},
                   np.array([[0,1,],[2,1,]]),
                   ['test data'])\
-            .add('s',np.array(['b','a']))\
+            .set('s',np.array(['b','a']))\
             .sort_by('s')
         assert np.all(t.get('v')[:,0] == np.array([2,0]))

From becf0eed000887ac22674373c6ea3440dd01be42 Mon Sep 17 00:00:00 2001
From: Franz Roters <f.roters@mpie.de>
Date: Wed, 11 May 2022 17:51:37 +0200
Subject: [PATCH 108/142] use updated test and reference

---
 PRIVATE | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/PRIVATE b/PRIVATE
index 3561f74a5..ede67b648 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit 3561f74a5852c32e2c3da4dc48090b517cfa8e90
+Subproject commit ede67b6488f0a0a116fe5aa8b36980d11e0f29e7

From 6f07145b75c2b1aeb945b539d931e0db2dd7e716 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Wed, 11 May 2022 20:31:51 +0200
Subject: [PATCH 109/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-322-g53c345f4f

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 9b4527e73..7606cee2c 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-312-g6e7372f30
+3.0.0-alpha6-322-g53c345f4f

From 648d17d3811295219d3dc9f3d4a00dbbff1e1f3e Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Wed, 11 May 2022 18:19:10 -0400
Subject: [PATCH 110/142] renamed .add to .set to be consistent with Table.set

---
 python/damask/_vtk.py                   | 25 +++++++++-------
 python/tests/reference/VTK/polyData.vtp | 11 +++++++
 python/tests/test_VTK.py                | 40 ++++++++++++-------------
 3 files changed, 46 insertions(+), 30 deletions(-)

diff --git a/python/damask/_vtk.py b/python/damask/_vtk.py
index 4f2658cd7..880b00ede 100644
--- a/python/damask/_vtk.py
+++ b/python/damask/_vtk.py
@@ -401,13 +401,13 @@ class VTK:
 
 
     # Check https://blog.kitware.com/ghost-and-blanking-visibility-changes/ for missing data
-    def add(self,
+    def set(self,
             label: str = None,
             data: Union[np.ndarray, np.ma.MaskedArray] = None,
             *,
             table: 'Table' = None):
         """
-        Add data to either cells or points.
+        Add (or replace existing) point or cell data.
 
         Data can either be a numpy.array, which requires a corresponding label,
         or a damask.Table.
@@ -417,11 +417,15 @@ class VTK:
         label : str, optional
             Label of data array.
         data : numpy.ndarray or numpy.ma.MaskedArray, optional
-            Data to add. First dimension needs to match either
+            Data to add or replace. First array dimension needs to match either
             number of cells or number of points.
         table: damask.Table, optional
-            Data to add. Number of rows needs to match either
-            number of cells or number of points.
+            Data to add or replace. Each table label is individually considered.
+            Number of rows needs to match either number of cells or number of points.
+
+        Notes
+        -----
+        If the number of cells equals the number of points, the data is added to both.
 
         """
 
@@ -429,7 +433,10 @@ class VTK:
                        label: str,
                        data: np.ndarray):
 
-            N_data = data.shape[0]
+            N_p,N_c = vtk_data.GetNumberOfPoints(),vtk_data.GetNumberOfCells()
+            if (N_data := data.shape[0]) not in [N_p,N_c]:
+                raise ValueError(f'data count mismatch ({N_data} ≠ {N_p} & {N_c})')
+
             data_ = data.reshape(N_data,-1) \
                         .astype(np.single if data.dtype in [np.double,np.longdouble] else data.dtype)
 
@@ -442,12 +449,10 @@ class VTK:
 
             d.SetName(label)
 
-            if   N_data == vtk_data.GetNumberOfPoints():
+            if N_data == N_p:
                 vtk_data.GetPointData().AddArray(d)
-            elif N_data == vtk_data.GetNumberOfCells():
+            if N_data == N_c:
                 vtk_data.GetCellData().AddArray(d)
-            else:
-                raise ValueError(f'data count mismatch ({N_data} ≠ {self.N_points} & {self.N_cells})')
 
         if data is None and table is None:
             raise KeyError('no data given')
diff --git a/python/tests/reference/VTK/polyData.vtp b/python/tests/reference/VTK/polyData.vtp
index dc4b5f149..5f4606535 100644
--- a/python/tests/reference/VTK/polyData.vtp
+++ b/python/tests/reference/VTK/polyData.vtp
@@ -16,6 +16,17 @@
         </DataArray>
       </PointData>
       <CellData>
+        <DataArray type="Float32" Name="coordinates" NumberOfComponents="3" format="binary" RangeMin="0.7453560147132696" RangeMax="2.449489742783178">
+          AQAAAACAAAB4AAAAVgAAAA==eF5jYICBhv2WfY9tLfuS7Ypk3PeDaCDf7okF3/7Vq1bZrV6lZQ+k94HEgHL2QHovUM7+iUUfiG0LlQdhkH77Ipnj9iB5qFp7kBjQDiBmcADRANsaLXM=
+          <InformationKey name="L2_NORM_RANGE" location="vtkDataArray" length="2">
+            <Value index="0">
+              0.74535601471
+            </Value>
+            <Value index="1">
+              2.4494897428
+            </Value>
+          </InformationKey>
+        </DataArray>
       </CellData>
       <Points>
         <DataArray type="Float64" Name="Points" NumberOfComponents="3" format="binary" RangeMin="0.7453559924999299" RangeMax="2.449489742783178">
diff --git a/python/tests/test_VTK.py b/python/tests/test_VTK.py
index b0a7ef4c5..58855c831 100644
--- a/python/tests/test_VTK.py
+++ b/python/tests/test_VTK.py
@@ -147,24 +147,24 @@ class TestVTK:
         with pytest.raises(KeyError):
             default.get('does_not_exist')
 
-    def test_invalid_add_shape(self,default):
+    def test_invalid_set_shape(self,default):
         with pytest.raises(ValueError):
-            default.add('valid',np.ones(3))
+            default.set('valid',np.ones(3))
 
-    def test_invalid_add_missing_label(self,default):
+    def test_invalid_set_missing_label(self,default):
         data = np.random.randint(9,size=np.prod(np.array(default.vtk_data.GetDimensions())-1))
         with pytest.raises(ValueError):
-            default.add(data=data)
+            default.set(data=data)
 
-    def test_invalid_add_type(self,default):
+    def test_invalid_set_type(self,default):
         with pytest.raises(TypeError):
-            default.add(label='valid',data='invalid_type')
+            default.set(label='valid',data='invalid_type')
         with pytest.raises(TypeError):
-            default.add(label='valid',table='invalid_type')
+            default.set(label='valid',table='invalid_type')
 
-    def test_invalid_add_dual(self,default):
+    def test_invalid_set_dual(self,default):
         with pytest.raises(KeyError):
-            default.add(label='valid',data=0,table=0)
+            default.set(label='valid',data=0,table=0)
 
     @pytest.mark.parametrize('data_type,shape',[(float,(3,)),
                                                 (float,(3,3)),
@@ -172,31 +172,31 @@ class TestVTK:
                                                 (int,(4,)),
                                                 (str,(1,))])
     @pytest.mark.parametrize('N_values',[5*6*7,6*7*8])
-    def test_add_get(self,default,data_type,shape,N_values):
+    def test_set_get(self,default,data_type,shape,N_values):
         data = np.squeeze(np.random.randint(0,100,(N_values,)+shape)).astype(data_type)
-        new = default.add('data',data)
+        new = default.set('data',data)
         assert (np.squeeze(data.reshape(N_values,-1)) == new.get('data')).all()
 
 
     @pytest.mark.parametrize('shapes',[{'scalar':(1,),'vector':(3,),'tensor':(3,3)},
                                        {'vector':(6,),'tensor':(3,3)},
                                        {'tensor':(3,3),'scalar':(1,)}])
-    def test_add_table(self,default,shapes):
+    def test_set_table(self,default,shapes):
         N = np.random.choice([default.N_points,default.N_cells])
         d = dict()
         for k,s in shapes.items():
             d[k] = dict(shape = s,
                         data = np.random.random(N*np.prod(s)).reshape((N,-1)))
-        new = default.add(table=Table(shapes,np.column_stack([d[k]['data'] for k in shapes.keys()])))
+        new = default.set(table=Table(shapes,np.column_stack([d[k]['data'] for k in shapes.keys()])))
         for k,s in shapes.items():
             assert np.allclose(np.squeeze(d[k]['data']),new.get(k),rtol=1e-7)
 
 
-    def test_add_masked(self,default):
+    def test_set_masked(self,default):
         data = np.random.rand(5*6*7,3)
         masked = ma.MaskedArray(data,mask=data<.4,fill_value=42.)
-        mask_auto = default.add('D',masked)
-        mask_manual = default.add('D',np.where(masked.mask,masked.fill_value,masked))
+        mask_auto = default.set('D',masked)
+        mask_manual = default.set('D',np.where(masked.mask,masked.fill_value,masked))
         assert mask_manual == mask_auto
 
 
@@ -210,7 +210,7 @@ class TestVTK:
         data = np.squeeze(np.random.randint(0,100,(N_values,)+shape)).astype(data_type)
         ALPHABET = np.array(list(string.ascii_lowercase + ' '))
         label = ''.join(np.random.choice(ALPHABET, size=10))
-        new = default.add(label,data)
+        new = default.set(label,data)
         if N_values == default.N_points: assert label in new.labels['Point Data']
         if N_values == default.N_cells:  assert label in new.labels['Cell Data']
 
@@ -225,7 +225,7 @@ class TestVTK:
     @pytest.mark.xfail(int(vtk.vtkVersion.GetVTKVersion().split('.')[0])<8, reason='missing METADATA')
     def test_compare_reference_polyData(self,update,ref_path,tmp_path):
         points=np.dstack((np.linspace(0.,1.,10),np.linspace(0.,2.,10),np.linspace(-1.,1.,10))).squeeze()
-        polyData = VTK.from_poly_data(points).add('coordinates',points)
+        polyData = VTK.from_poly_data(points).set('coordinates',points)
         if update:
             polyData.save(ref_path/'polyData')
         else:
@@ -242,8 +242,8 @@ class TestVTK:
         c = coords[:-1,:-1,:-1,:].reshape(-1,3,order='F')
         n = coords[:,:,:,:].reshape(-1,3,order='F')
         rectilinearGrid = VTK.from_rectilinear_grid(grid) \
-                        .add('cell',np.ascontiguousarray(c)) \
-                        .add('node',np.ascontiguousarray(n))
+                        .set('cell',np.ascontiguousarray(c)) \
+                        .set('node',np.ascontiguousarray(n))
         if update:
             rectilinearGrid.save(ref_path/'rectilinearGrid')
         else:

From fce600f02b8abaa1638c8314c1081145c0b99402 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 12 May 2022 00:39:19 +0200
Subject: [PATCH 111/142] in tree build not supported anymore

---
 .github/workflows/Python.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/Python.yml b/.github/workflows/Python.yml
index 15e04fb18..2f2a5d111 100644
--- a/.github/workflows/Python.yml
+++ b/.github/workflows/Python.yml
@@ -42,13 +42,13 @@ jobs:
       - name: Install and run unit tests (Unix)
         if: runner.os != 'Windows'
         run: |
-          python -m pip install ./python --no-deps -vv --use-feature=in-tree-build
+          python -m pip install ./python --no-deps -vv
           COLUMNS=256 pytest python
 
       - name: Install and run unit tests (Windows)
         if: runner.os == 'Windows'
         run: |
-          python -m pip install ./python --no-deps -vv --use-feature=in-tree-build
+          python -m pip install ./python --no-deps -vv
           pytest python -k 'not XDMF'
 
   apt:

From d18e36ecf085efe6e0fc7db447b7df63cdc5c58c Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Wed, 11 May 2022 18:54:03 -0400
Subject: [PATCH 112/142] fixed leftover .add --> .set

---
 python/damask/_grid.py   | 6 +++---
 python/damask/_result.py | 4 ++--
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/python/damask/_grid.py b/python/damask/_grid.py
index 471ba36bd..f7acfe5aa 100644
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@@ -694,9 +694,9 @@ class Grid:
 
         """
         v = VTK.from_image_data(self.cells,self.size,self.origin)\
-               .add('material',self.material.flatten(order='F'))
+               .set('material',self.material.flatten(order='F'))
         for label,data in self.initial_conditions.items():
-            v = v.add(label,data.flatten(order='F'))
+            v = v.set(label,data.flatten(order='F'))
         v.comments = self.comments
 
         v.save(fname,parallel=False,compress=compress)
@@ -745,7 +745,7 @@ class Grid:
 
         """
         VTK.from_image_data(self.cells,self.size,self.origin) \
-           .add('material',self.material.flatten('F'),) \
+           .set('material',self.material.flatten('F'),) \
            .show('material',colormap)
 
 
diff --git a/python/damask/_result.py b/python/damask/_result.py
index 253881731..b86a5fb3d 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -1627,7 +1627,7 @@ class Result:
             for inc in util.show_progress(self.visible['increments']):
 
                 u = _read(f['/'.join([inc,'geometry','u_n' if mode.lower() == 'cell' else 'u_p'])])
-                v = v.add('u',u)
+                v = v.set('u',u)
 
                 for ty in ['phase','homogenization']:
                     for field in self.visible['fields']:
@@ -1654,7 +1654,7 @@ class Result:
                                     outs[out][at_cell_ho[label]] = data[in_data_ho[label]]
 
                         for label,dataset in outs.items():
-                            v = v.add(' / '.join(['/'.join([ty,field,label]),dataset.dtype.metadata['unit']]),dataset)
+                            v = v.set(' / '.join(['/'.join([ty,field,label]),dataset.dtype.metadata['unit']]),dataset)
 
                 v.save(f'{self.fname.stem}_inc{inc[10:].zfill(N_digits)}',parallel=parallel)
 

From fd71a900e75d7977d93ba509293d85fc03ed2476 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Thu, 12 May 2022 03:27:49 +0200
Subject: [PATCH 113/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-325-g236a009e2

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 7606cee2c..5a0b819ae 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-322-g53c345f4f
+3.0.0-alpha6-325-g236a009e2

From 0b6ead1a484fb472e36d8ddf351f39d0e5d977f0 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 12 May 2022 15:36:12 +0200
Subject: [PATCH 114/142] avoid console-spam during initialization

---
 src/signals.f90 | 9 +++------
 1 file changed, 3 insertions(+), 6 deletions(-)

diff --git a/src/signals.f90 b/src/signals.f90
index bf53912f4..a3eac8025 100644
--- a/src/signals.f90
+++ b/src/signals.f90
@@ -10,9 +10,9 @@ module signals
   private
 
   logical, volatile, public, protected :: &
-    signals_SIGTERM, &                                                                            !< termination signal
-    signals_SIGUSR1, &                                                                            !< 1. user-defined signal
-    signals_SIGUSR2                                                                               !< 2. user-defined signal
+    signals_SIGTERM = .false., &                                                                    !< termination signal
+    signals_SIGUSR1 = .false., &                                                                    !< 1. user-defined signal
+    signals_SIGUSR2 = .false.                                                                       !< 2. user-defined signal
 
   public :: &
     signals_init, &
@@ -31,9 +31,6 @@ subroutine signals_init()
   call signalterm_c(c_funloc(catchSIGTERM))
   call signalusr1_c(c_funloc(catchSIGUSR1))
   call signalusr2_c(c_funloc(catchSIGUSR2))
-  call signals_setSIGTERM(.false.)
-  call signals_setSIGUSR1(.false.)
-  call signals_setSIGUSR2(.false.)
 
 end subroutine signals_init
 

From 961e6acf6e3d746d71a646fde746dd2b2dc251cd Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 12 May 2022 16:56:12 +0200
Subject: [PATCH 115/142] not needed anymore

---
 install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch | 1 +
 install/MarcMentat/2022.1/Marc_tools/include_linux64.patch   | 5 ++---
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
index f0276bb62..5d78b22f8 100644
--- a/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2021.3.1/Marc_tools/include_linux64.patch
@@ -21,6 +21,7 @@
    I8DEFINES="-DI64"
    I8CDEFINES="-U_DOUBLE -D_SINGLE"
  fi
+ 
 @@ -556,7 +561,7 @@ then
  PROFILE=" $PROFILE -pg"
  fi
diff --git a/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch b/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch
index d16e21403..8cf6d2113 100644
--- a/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch
+++ b/install/MarcMentat/2022.1/Marc_tools/include_linux64.patch
@@ -7,7 +7,7 @@
 +# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
 +H5FC="$(h5fc -shlib -show)"
 +HDF5_LIB=${H5FC//ifort/}
-+FCOMP="$H5FC -DDAMASK_HDF5"
++FCOMP="$H5FC"
 +
  # AEM
  if test "$MARCDLLOUTDIR" = ""; then
@@ -17,9 +17,8 @@
    I8CDEFINES=
  else
 -  I8FFLAGS="-i8"
--  I8DEFINES="-DI64"
 +  I8FFLAGS="-i8 -integer-size 64"
-+  I8DEFINES="-DI64 -DINT=8"
+   I8DEFINES="-DI64"
    I8CDEFINES="-U_DOUBLE -D_SINGLE"
  fi
  

From 1135a42b2a1aca6581203c870773e1547305b861 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Thu, 12 May 2022 18:25:40 +0200
Subject: [PATCH 116/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-328-g14a7d3fc4

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 5a0b819ae..84a698485 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-325-g236a009e2
+3.0.0-alpha6-328-g14a7d3fc4

From 5627c28ea142f61bf1981ebe211fea6d0ef9b057 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Fri, 13 May 2022 00:35:47 +0200
Subject: [PATCH 117/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-339-g6f7e8491b

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 84a698485..20916718f 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-328-g14a7d3fc4
+3.0.0-alpha6-339-g6f7e8491b

From 12cd19554f6599147b756aaceadfdf6cffa8a551 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 13 May 2022 06:02:22 +0200
Subject: [PATCH 118/142] consistent interface and description

---
 python/damask/_table.py | 4 ++--
 python/damask/_vtk.py   | 8 +++++++-
 2 files changed, 9 insertions(+), 3 deletions(-)

diff --git a/python/damask/_table.py b/python/damask/_table.py
index f440b7302..2d2c30c00 100644
--- a/python/damask/_table.py
+++ b/python/damask/_table.py
@@ -370,9 +370,9 @@ class Table:
         label : str
             Column label.
         data : numpy.ndarray
-            Column data.
+            Column data. First dimension needs to match number of rows.
         info : str, optional
-            Human-readable information about the modified data.
+            Human-readable information about the data.
 
         Returns
         -------
diff --git a/python/damask/_vtk.py b/python/damask/_vtk.py
index 880b00ede..aa0be4dea 100644
--- a/python/damask/_vtk.py
+++ b/python/damask/_vtk.py
@@ -404,10 +404,11 @@ class VTK:
     def set(self,
             label: str = None,
             data: Union[np.ndarray, np.ma.MaskedArray] = None,
+            info: str = None,
             *,
             table: 'Table' = None):
         """
-        Add (or replace existing) point or cell data.
+        Add new or replace existing point or cell data.
 
         Data can either be a numpy.array, which requires a corresponding label,
         or a damask.Table.
@@ -419,6 +420,8 @@ class VTK:
         data : numpy.ndarray or numpy.ma.MaskedArray, optional
             Data to add or replace. First array dimension needs to match either
             number of cells or number of points.
+        info : str, optional
+            Human-readable information about the data.
         table: damask.Table, optional
             Data to add or replace. Each table label is individually considered.
             Number of rows needs to match either number of cells or number of points.
@@ -465,14 +468,17 @@ class VTK:
                 _add_array(dup.vtk_data,
                            label,
                            np.where(data.mask,data.fill_value,data) if isinstance(data,np.ma.MaskedArray) else data)
+                if info is not None: dup.comments = f'{label}: {info}'
             else:
                 raise ValueError('no label defined for data')
         elif isinstance(table,Table):
             for l in table.labels:
                 _add_array(dup.vtk_data,l,table.get(l))
+                if info is not None: dup.comments = f'{l}: {info}'
         else:
             raise TypeError
 
+
         return dup
 
 

From 05d3a929442d96c2f68bc831d4940c70c9af548a Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 13 May 2022 08:43:24 +0200
Subject: [PATCH 119/142] using the module is the recommended approach

---
 src/Marc/DAMASK_Marc.f90 | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/Marc/DAMASK_Marc.f90 b/src/Marc/DAMASK_Marc.f90
index 4a42120ee..8cff89cc9 100644
--- a/src/Marc/DAMASK_Marc.f90
+++ b/src/Marc/DAMASK_Marc.f90
@@ -208,9 +208,9 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
   use discretization_Marc
   use homogenization
   use materialpoint_Marc
+  use OMP_LIB
 
   implicit none
-  include "omp_lib.h"                                                                               ! the openMP function library
   integer,                               intent(in) :: &                                            ! according to MSC.Marc 2012 Manual D
     ngens, &                                                                                        !< size of stress-strain law
     nn, &                                                                                           !< integration point number

From d48fa460b1c2ff308e6c81086baa7c8f104d9ce0 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Fri, 13 May 2022 08:49:30 +0200
Subject: [PATCH 120/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-343-gc8d48d6eb

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 20916718f..2ff635946 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-339-g6f7e8491b
+3.0.0-alpha6-343-gc8d48d6eb

From 90c3b3170d4300ebd521bb4b623fc647f5d6e577 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 13 May 2022 09:53:44 +0200
Subject: [PATCH 121/142] propagate 'normalize' option

---
 python/damask/_orientation.py |  6 ++++--
 python/damask/_result.py      | 20 +++++++++++++-------
 2 files changed, 17 insertions(+), 9 deletions(-)

diff --git a/python/damask/_orientation.py b/python/damask/_orientation.py
index 0c995110c..dcc139b7c 100644
--- a/python/damask/_orientation.py
+++ b/python/damask/_orientation.py
@@ -796,7 +796,8 @@ class Orientation(Rotation,Crystal):
         uvw|hkl : numpy.ndarray, shape (...,3)
             Miller indices of crystallographic direction or plane normal.
             Shape of vector blends with shape of own rotation array.
-            For example, a rotation array of shape (3,2) and a vector array of shape (2,4) result in (3,2,4) outputs.
+            For example, a rotation array of shape (3,2) and a vector
+            array of shape (2,4) result in (3,2,4) outputs.
         with_symmetry : bool, optional
             Calculate all N symmetrically equivalent vectors.
             Defaults to False.
@@ -807,7 +808,8 @@ class Orientation(Rotation,Crystal):
         Returns
         -------
         vector : numpy.ndarray, shape (...,3) or (...,N,3)
-            Lab frame vector (or vectors if with_symmetry) along [uvw] direction or (hkl) plane normal.
+            Lab frame vector (or vectors if with_symmetry) along
+            [uvw] direction or (hkl) plane normal.
 
         """
         v = self.to_frame(uvw=uvw,hkl=hkl)
diff --git a/python/damask/_result.py b/python/damask/_result.py
index 253881731..7a58a1621 100644
--- a/python/damask/_result.py
+++ b/python/damask/_result.py
@@ -1023,26 +1023,26 @@ class Result:
 
 
     @staticmethod
-    def _add_pole(q,uvw,hkl,with_symmetry):
+    def _add_pole(q,uvw,hkl,with_symmetry,normalize):
         c = q['meta']['c/a'] if 'c/a' in q['meta'] else 1
         brackets = ['[]','()','⟨⟩','{}'][(uvw is None)*1+with_symmetry*2]
         label = 'p^' + '{}{} {} {}{}'.format(brackets[0],
                                               *(uvw if uvw else hkl),
                                               brackets[-1],)
-        pole = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c).to_pole(uvw=uvw,hkl=hkl,with_symmetry=with_symmetry)
+        ori = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c)
 
         return {
-                'data': pole,
+                'data': ori.to_pole(uvw=uvw,hkl=hkl,with_symmetry=with_symmetry,normalize=normalize),
                 'label': label,
                 'meta' : {
                           'unit':        '1',
-                          'description': 'lab frame vector along lattice ' \
-                                         + ('direction' if uvw else 'plane') \
+                          'description': f'{"normalized " if normalize else ""}lab frame vector along lattice ' \
+                                         + ('direction' if uvw is not None else 'plane') \
                                          + ('s' if with_symmetry else ''),
                           'creator':     'add_pole'
                           }
                 }
-    def add_pole(self,q='O',*,uvw=None,hkl=None,with_symmetry=False):
+    def add_pole(self,q='O',*,uvw=None,hkl=None,with_symmetry=False,normalize=True):
         """
         Add lab frame vector along lattice direction [uvw] or plane normal (hkl).
 
@@ -1055,9 +1055,15 @@ class Result:
             Miller indices of crystallographic direction or plane normal.
         with_symmetry : bool, optional
             Calculate all N symmetrically equivalent vectors.
+            Defaults to True.
+        normalize : bool, optional
+            Normalize output vector.
+            Defaults to True.
 
         """
-        self._add_generic_pointwise(self._add_pole,{'q':q},{'uvw':uvw,'hkl':hkl,'with_symmetry':with_symmetry})
+        self._add_generic_pointwise(self._add_pole,
+                                    {'q':q},
+                                    {'uvw':uvw,'hkl':hkl,'with_symmetry':with_symmetry,'normalize':normalize})
 
 
     @staticmethod

From 6b17787be1a0a35c65d1125248266f2a4fa6b078 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 13 May 2022 09:59:09 +0200
Subject: [PATCH 122/142] only relevant for Marc

---
 src/Marc/DAMASK_Marc.f90   |   2 +-
 src/{ => Marc}/element.f90 | 149 -------------------------------------
 2 files changed, 1 insertion(+), 150 deletions(-)
 rename src/{ => Marc}/element.f90 (88%)

diff --git a/src/Marc/DAMASK_Marc.f90 b/src/Marc/DAMASK_Marc.f90
index 4a42120ee..c04fc0ee7 100644
--- a/src/Marc/DAMASK_Marc.f90
+++ b/src/Marc/DAMASK_Marc.f90
@@ -152,7 +152,7 @@ end module DAMASK_interface
 #include "../rotations.f90"
 #include "../polynomials.f90"
 #include "../lattice.f90"
-#include "../element.f90"
+#include "element.f90"
 #include "../geometry_plastic_nonlocal.f90"
 #include "../discretization.f90"
 #include "discretization_Marc.f90"
diff --git a/src/element.f90 b/src/Marc/element.f90
similarity index 88%
rename from src/element.f90
rename to src/Marc/element.f90
index c8e3b0416..295a41547 100644
--- a/src/element.f90
+++ b/src/Marc/element.f90
@@ -152,22 +152,14 @@ module element
     reshape([&
       -2,-3,-1  &
 ! Note: This fix is for gfortran 9 only. gfortran 8 supports neither, gfortran > 9 both variants
-#if !defined(__GFORTRAN__)
-    ],shape(IPNEIGHBOR1))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(1)),NIP(1)])
-#endif
 
   integer, dimension(NIPNEIGHBOR(CELLTYPE(2)),NIP(2)),   parameter :: IPNEIGHBOR2 = &
     reshape([&
        2,-3, 3,-1, &
       -2, 1, 3,-1, &
        2,-3,-2, 1  &
-#if !defined(__GFORTRAN__)
-    ],shape(IPNEIGHBOR2))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(2)),NIP(2)])
-#endif
 
   integer, dimension(NIPNEIGHBOR(CELLTYPE(3)),NIP(3)),   parameter :: IPNEIGHBOR3 = &
     reshape([&
@@ -175,11 +167,7 @@ module element
       -2, 1, 4,-1, &
        4,-4,-3, 1, &
       -2, 3,-3, 2  &
-#if !defined(__GFORTRAN__)
-    ],shape(IPNEIGHBOR3))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(3)),NIP(3)])
-#endif
 
   integer, dimension(NIPNEIGHBOR(CELLTYPE(4)),NIP(4)),   parameter :: IPNEIGHBOR4 = &
     reshape([&
@@ -192,20 +180,12 @@ module element
        8,-4,-3, 4, &
        9, 7,-3, 5, &
       -2, 8,-3, 6  &
-#if !defined(__GFORTRAN__)
-    ],shape(IPNEIGHBOR4))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(4)),NIP(4)])
-#endif
 
   integer, dimension(NIPNEIGHBOR(CELLTYPE(5)),NIP(5)),   parameter :: IPNEIGHBOR5 = &
     reshape([&
       -1,-2,-3,-4 &
-#if !defined(__GFORTRAN__)
-    ],shape(IPNEIGHBOR5))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(5)),NIP(5)])
-#endif
 
   integer, dimension(NIPNEIGHBOR(CELLTYPE(6)),NIP(6)),   parameter :: IPNEIGHBOR6 = &
     reshape([&
@@ -213,11 +193,7 @@ module element
       -2, 1, 3,-2, 4,-1, &
        2,-4,-3, 1, 4,-1, &
        2,-4, 3,-2,-3, 1  &
-#if !defined(__GFORTRAN__)
-    ],shape(IPNEIGHBOR6))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(6)),NIP(6)])
-#endif
 
   integer, dimension(NIPNEIGHBOR(CELLTYPE(7)),NIP(7)),   parameter :: IPNEIGHBOR7 = &
     reshape([&
@@ -227,20 +203,12 @@ module element
        5,-4, 6,-2,-5, 1, &
       -3, 4, 6,-2,-5, 2, &
        5,-4,-3, 4,-5, 3  &
-#if !defined(__GFORTRAN__)
-    ],shape(IPNEIGHBOR7))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(7)),NIP(7)])
-#endif
 
   integer, dimension(NIPNEIGHBOR(CELLTYPE(8)),NIP(8)),   parameter :: IPNEIGHBOR8 = &
     reshape([&
       -3,-5,-4,-2,-6,-1  &
-#if !defined(__GFORTRAN__)
-    ],shape(IPNEIGHBOR8))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(8)),NIP(8)])
-#endif
 
   integer, dimension(NIPNEIGHBOR(CELLTYPE(9)),NIP(9)),   parameter :: IPNEIGHBOR9 = &
     reshape([&
@@ -252,11 +220,7 @@ module element
       -3, 5, 8,-2,-6, 2, &
        8,-5,-4, 5,-6, 3, &
       -3, 7,-4, 6,-6, 4  &
-#if !defined(__GFORTRAN__)
-    ],shape(IPNEIGHBOR9))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(9)),NIP(9)])
-#endif
 
   integer, dimension(NIPNEIGHBOR(CELLTYPE(10)),NIP(10)), parameter :: IPNEIGHBOR10 = &
     reshape([&
@@ -287,11 +251,7 @@ module element
       26,-5,-4,22,-6,16, &
       27,25,-4,23,-6,17, &
       -3,26,-4,24,-6,18  &
-#if !defined(__GFORTRAN__)
-     ],shape(IPNEIGHBOR10))
-#else
     ],[NIPNEIGHBOR(CELLTYPE(10)),NIP(10)])
-#endif
 
 
   integer, dimension(NNODE(1),NCELLNODE(GEOMTYPE(1))),   parameter :: CELLNODEPARENTNODEWEIGHTS1 = &
@@ -299,11 +259,7 @@ module element
       1, 0, 0, &
       0, 1, 0, &
       0, 0, 1  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS1))                                                            !< 2D 3node 1ip
-#else
     ],[NNODE(1),NCELLNODE(GEOMTYPE(1))])
-#endif
 
   integer, dimension(NNODE(2),NCELLNODE(GEOMTYPE(2))),   parameter :: CELLNODEPARENTNODEWEIGHTS2 = &
     reshape([&
@@ -314,11 +270,7 @@ module element
       0, 0, 0, 0, 1, 0, &
       0, 0, 0, 0, 0, 1, &
       1, 1, 1, 2, 2, 2  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS2))                                                            !< 2D 6node 3ip
-#else
     ],[NNODE(2),NCELLNODE(GEOMTYPE(2))])
-#endif
 
   integer, dimension(NNODE(3),NCELLNODE(GEOMTYPE(3))),   parameter :: CELLNODEPARENTNODEWEIGHTS3 = &
     reshape([&
@@ -331,11 +283,7 @@ module element
       0, 0, 1, 1, &
       1, 0, 0, 1, &
       1, 1, 1, 1  &
-#if !defined(__GFORTRAN__)
-     ],shape(CELLNODEPARENTNODEWEIGHTS3))                                                            !< 2D 6node 3ip
-#else
     ],[NNODE(3),NCELLNODE(GEOMTYPE(3))])
-#endif
 
   integer, dimension(NNODE(4),NCELLNODE(GEOMTYPE(4))),   parameter :: CELLNODEPARENTNODEWEIGHTS4 = &
     reshape([&
@@ -355,11 +303,7 @@ module element
       1, 4, 1, 1, 8, 8, 2, 2, &
       1, 1, 4, 1, 2, 8, 8, 2, &
       1, 1, 1, 4, 2, 2, 8, 8  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS4))                                                            !< 2D 8node 9ip
-#else
     ],[NNODE(4),NCELLNODE(GEOMTYPE(4))])
-#endif
 
   integer, dimension(NNODE(5),NCELLNODE(GEOMTYPE(5))),   parameter :: CELLNODEPARENTNODEWEIGHTS5 = &
     reshape([&
@@ -372,11 +316,7 @@ module element
       0, 0, 0, 0, 0, 0, 1, 0, &
       0, 0, 0, 0, 0, 0, 0, 1, &
       1, 1, 1, 1, 2, 2, 2, 2  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS5))                                                            !< 2D 8node 4ip
-#else
     ],[NNODE(5),NCELLNODE(GEOMTYPE(5))])
-#endif
 
   integer, dimension(NNODE(6),NcellNode(GEOMTYPE(6))),   parameter :: CELLNODEPARENTNODEWEIGHTS6 = &
     reshape([&
@@ -384,11 +324,7 @@ module element
       0, 1, 0, 0, &
       0, 0, 1, 0, &
       0, 0, 0, 1  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS6))                                                            !< 3D 4node 1ip
-#else
     ],[NNODE(6),NcellNode(GEOMTYPE(6))])
-#endif
 
   integer, dimension(NNODE(7),NCELLNODE(GEOMTYPE(7))),   parameter :: CELLNODEPARENTNODEWEIGHTS7 = &
     reshape([&
@@ -407,11 +343,7 @@ module element
       0, 1, 1, 1, 0, &
       1, 0, 1, 1, 0, &
       0, 0, 0, 0, 1  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS7))                                                            !< 3D 5node 4ip
-#else
     ],[NNODE(7),NCELLNODE(GEOMTYPE(7))])
-#endif
 
   integer, dimension(NNODE(8),NCELLNODE(GEOMTYPE(8))),   parameter :: CELLNODEPARENTNODEWEIGHTS8 = &
     reshape([&
@@ -430,11 +362,7 @@ module element
       0, 1, 1, 1, 0, 2, 0, 0, 2, 2, &
       1, 0, 1, 1, 0, 0, 2, 2, 0, 2, &
       3, 3, 3, 3, 4, 4, 4, 4, 4, 4  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS8))                                                            !< 3D 10node 4ip
-#else
     ],[NNODE(8),NCELLNODE(GEOMTYPE(8))])
-#endif
 
   integer, dimension(NNODE(9),NCELLNODE(GEOMTYPE(9))),   parameter :: CELLNODEPARENTNODEWEIGHTS9 = &
     reshape([&
@@ -459,11 +387,7 @@ module element
       1, 0, 1, 1, 0, 1, &
       0, 0, 0, 1, 1, 1, &
       1, 1, 1, 1, 1, 1  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS9))                                                            !< 3D 6node 6ip
-#else
     ],[NNODE(9),NCELLNODE(GEOMTYPE(9))])
-#endif
 
   integer, dimension(NNODE(10),NCELLNODE(GEOMTYPE(10))), parameter :: CELLNODEPARENTNODEWEIGHTS10 = &
     reshape([&
@@ -475,11 +399,7 @@ module element
       0, 0, 0, 0, 0, 1, 0, 0, &
       0, 0, 0, 0, 0, 0, 1, 0, &
       0, 0, 0, 0, 0, 0, 0, 1  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS10))                                                           !< 3D 8node 1ip
-#else
     ],[NNODE(10),NCELLNODE(GEOMTYPE(10))])
-#endif
 
   integer, dimension(NNODE(11),NCELLNODE(GEOMTYPE(11))), parameter :: CELLNODEPARENTNODEWEIGHTS11 = &
     reshape([&
@@ -510,11 +430,7 @@ module element
       1, 0, 0, 1,  1, 0, 0, 1, &   ! 25
       0, 0, 0, 0,  1, 1, 1, 1, &   !
       1, 1, 1, 1,  1, 1, 1, 1  &   !
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS11))                                                           !< 3D 8node 8ip
-#else
     ],[NNODE(11),NCELLNODE(GEOMTYPE(11))])
-#endif
 
   integer, dimension(NNODE(12),NCELLNODE(GEOMTYPE(12))), parameter :: CELLNODEPARENTNODEWEIGHTS12 = &
     reshape([&
@@ -545,11 +461,7 @@ module element
       1, 0, 0, 1,  1, 0, 0, 1,  0, 0, 0, 2,  0, 0, 0, 2,  2, 0, 0, 2, &   ! 25
       0, 0, 0, 0,  1, 1, 1, 1,  0, 0, 0, 0,  2, 2, 2, 2,  0, 0, 0, 0, &   !
       3, 3, 3, 3,  3, 3, 3, 3,  4, 4, 4, 4,  4, 4, 4, 4,  4, 4, 4, 4  &   !
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS12))                                                           !< 3D 20node 8ip
-#else
     ],[NNODE(12),NCELLNODE(GEOMTYPE(12))])
-#endif
 
   integer, dimension(NNODE(13),NCELLNODE(GEOMTYPE(13))), parameter :: CELLNODEPARENTNODEWEIGHTS13 = &
     reshape([&
@@ -617,32 +529,20 @@ module element
        4, 8, 4, 3,  8,24, 8, 4, 12,12, 4, 4, 32,32,12,12, 12,32,12, 4, &   !
        3, 4, 8, 4,  4, 8,24, 8,  4,12,12, 4, 12,32,32,12,  4,12,32,12, &   !
        4, 3, 4, 8,  8, 4, 8,24,  4, 4,12,12, 12,12,32,32, 12, 4,12,32  &   !
-#if !defined(__GFORTRAN__)
-    ],shape(CELLNODEPARENTNODEWEIGHTS13))                                                           !< 3D 20node 27ip
-#else
     ],[NNODE(13),NCELLNODE(GEOMTYPE(13))])
-#endif
 
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(1)),NIP(1)),   parameter :: CELL1 = &
     reshape([&
       1,2,3 &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL1))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(1)),NIP(1)])
-#endif
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(2)),NIP(2)),   parameter :: CELL2 = &
     reshape([&
       1, 4, 7, 6, &
       2, 5, 7, 4, &
       3, 6, 7, 5  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL2))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(2)),NIP(2)])
-#endif
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(3)),NIP(3)),   parameter :: CELL3 = &
     reshape([&
@@ -650,11 +550,7 @@ module element
       5, 2, 6, 9, &
       8, 9, 7, 4, &
       9, 6, 3, 7  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL3))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(3)),NIP(3)])
-#endif
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(4)),NIP(4)),   parameter :: CELL4 = &
     reshape([&
@@ -667,20 +563,12 @@ module element
       11,16,10, 4, &
       16,15, 9,10, &
       15, 8, 3, 9  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL4))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(4)),NIP(4)])
-#endif
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(5)),NIP(5)),   parameter :: CELL5 = &
     reshape([&
       1, 2, 3, 4 &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL5))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(5)),NIP(5)])
-#endif
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(6)),NIP(6)),   parameter :: CELL6 = &
     reshape([&
@@ -688,11 +576,7 @@ module element
       5, 2, 6,11,12, 9,13,15, &
       7,11, 6, 3,14,15,13,10, &
       8,12,15,14, 4, 9,13,10  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL6))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(6)),NIP(6)])
-#endif
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(7)),NIP(7)),   parameter :: CELL7 = &
     reshape([&
@@ -702,20 +586,12 @@ module element
      10,17,21,19, 4,13,20,15, &
      17,11,18,21,13, 5,14,20, &
      19,21,18,12,15,20,14, 6  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL7))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(7)),NIP(7)])
-#endif
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(8)),NIP(8)),   parameter :: CELL8 = &
     reshape([&
       1, 2, 3, 4, 5, 6, 7, 8 &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL8))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(8)),NIP(8)])
-#endif
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(9)),NIP(9)),   parameter :: CELL9 = &
     reshape([&
@@ -727,11 +603,7 @@ module element
       22,18,23,27,13, 6,14,26, &
       25,27,24,20,16,26,15, 8, &
       27,23,19,24,26,14, 7,15  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL9))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(9)),NIP(9)])
-#endif
 
   integer, dimension(NCELLNODEPERCELL(CELLTYPE(10)),NIP(10)), parameter :: CELL10 = &
     reshape([&
@@ -762,11 +634,7 @@ module element
       51,64,50,24,31,56,30, 8, &
       64,63,49,50,56,55,29,30, &
       63,48,23,49,55,28, 7,29  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELL10))
-#else
     ],[NCELLNODEPERCELL(CELLTYPE(10)),NIP(10)])
-#endif
 
 
   integer, dimension(NCELLNODEPERCELLFACE(1),NIPNEIGHBOR(1)), parameter :: CELLFACE1 = &
@@ -774,11 +642,7 @@ module element
       2,3, &
       3,1, &
       1,2  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLFACE1))                                                                             !< 2D 3node, VTK_TRIANGLE (5)
-#else
     ],[NCELLNODEPERCELLFACE(1),NIPNEIGHBOR(1)])
-#endif
 
   integer, dimension(NCELLNODEPERCELLFACE(2),NIPNEIGHBOR(2)), parameter :: CELLFACE2 = &
     reshape([&
@@ -786,11 +650,7 @@ module element
       4,1, &
       3,4, &
       1,2  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLFACE2))                                                                             !< 2D 4node, VTK_QUAD (9)
-#else
     ],[NCELLNODEPERCELLFACE(2),NIPNEIGHBOR(2)])
-#endif
 
   integer, dimension(NCELLNODEPERCELLFACE(3),NIPNEIGHBOR(3)), parameter :: CELLFACE3 = &
     reshape([&
@@ -798,11 +658,7 @@ module element
       1,2,4, &
       2,3,4, &
       1,4,3  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLFACE3))                                                                             !< 3D 4node, VTK_TETRA (10)
-#else
     ],[NCELLNODEPERCELLFACE(3),NIPNEIGHBOR(3)])
-#endif
 
   integer, dimension(NCELLNODEPERCELLFACE(4),NIPNEIGHBOR(4)), parameter :: CELLFACE4 = &
     reshape([&
@@ -812,12 +668,7 @@ module element
       1,2,6,5, &
       5,6,7,8, &
       1,4,3,2  &
-#if !defined(__GFORTRAN__)
-    ],shape(CELLFACE4))                                                                             !< 3D 8node, VTK_HEXAHEDRON (12)
-#else
     ],[NCELLNODEPERCELLFACE(4),NIPNEIGHBOR(4)])
-#endif
-
 
 contains
 

From 37eb567451fb81e4f8313da41a1bd8a9ba4323b8 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 13 May 2022 11:10:02 +0200
Subject: [PATCH 123/142] dataset for Platinum

---
 examples/config/phase/Pt.yaml                 |  5 ++++
 .../phase/mechanical/elastic/Hooke_Pt.yaml    | 26 +++++++++++++++++++
 .../plastic/phenopowerlaw_Pt-5%Cu.yaml        | 16 ++++++++++++
 3 files changed, 47 insertions(+)
 create mode 100644 examples/config/phase/Pt.yaml
 create mode 100644 examples/config/phase/mechanical/elastic/Hooke_Pt.yaml
 create mode 100644 examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml

diff --git a/examples/config/phase/Pt.yaml b/examples/config/phase/Pt.yaml
new file mode 100644
index 000000000..90d8ba2f2
--- /dev/null
+++ b/examples/config/phase/Pt.yaml
@@ -0,0 +1,5 @@
+references:
+  - https://en.wikipedia.org/wiki/Platinum
+
+lattice: cF
+rho: 21450.0
diff --git a/examples/config/phase/mechanical/elastic/Hooke_Pt.yaml b/examples/config/phase/mechanical/elastic/Hooke_Pt.yaml
new file mode 100644
index 000000000..88513b8ac
--- /dev/null
+++ b/examples/config/phase/mechanical/elastic/Hooke_Pt.yaml
@@ -0,0 +1,26 @@
+type: Hooke
+
+references:
+   - S.M. Collard and R.B. McLellan,
+     Acta Metallurgica et Materialia 40:699-702, 1992,
+     https://doi.org/10.1016/0956-7151(92)90011-3
+
+C_11: 373.42e+9
+C_11,T: -8.929e+7
+C_11,T^2: -1.298e+5
+C_11,T^3: 1.2807e+2
+C_11,T^4: -4.6114e-2
+
+C_12: 241.74e+9
+C_12,T: 5.705e+7
+C_12,T^2: 0.4511e+5
+C_12,T^3: -0.4860e+2
+C_12,T^4: 1.446e-2
+
+C_44: 77.65e+9
+C_44,T: -1.342e+7
+C_44,T^2: -0.1493e+5
+C_44,T^3: 0.1260e+2
+C_44,T^4: -0.6470e-2
+
+T_ref: 0
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml
new file mode 100644
index 000000000..41b933935
--- /dev/null
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml
@@ -0,0 +1,16 @@
+type: phenopowerlaw
+references:
+- K.M. Jackson and C. Lang,
+  Platinum Metals Review 50:15-19, 2006,
+  https://doi.org/10.1595/147106705X93359,
+  fitted from Fig. 5 (Pt-5% Cu recrystallised)
+
+N_sl: [12]
+
+n_sl: 1.6
+a_sl: 0.8
+h_0_sl-sl: 300.0e+6
+xi_0_sl: [150.0e+6]
+xi_inf_sl: [500.0e+6]
+h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
+dot_gamma_0_sl: 0.0001

From cda6e0af358f851088af122c747e2e269502733b Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 13 May 2022 11:44:02 +0200
Subject: [PATCH 124/142] some difference to pure Ni

---
 .../phase/mechanical/elastic/Hooke_IN625.yaml | 21 +++++++++++++++++++
 1 file changed, 21 insertions(+)
 create mode 100644 examples/config/phase/mechanical/elastic/Hooke_IN625.yaml

diff --git a/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml b/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
new file mode 100644
index 000000000..5230994c3
--- /dev/null
+++ b/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
@@ -0,0 +1,21 @@
+type: Hooke
+
+references:
+  - Wang et al.,
+    Materials Science and Engineering:A 674:406-412, 2016,
+    https://doi.org/10.1016/j.msea.2016.08.010,
+    fitted to Tab. 2 (last 3 rows)
+
+C_11: 243.3e+9
+C_11,T: -6.380e+5
+C_11,T^2: -8.362e+4
+
+C_12: 156.7e+9
+C_12,T: 2.091e+7
+C_12,T^2: -4.675e+4
+
+C_44: 99.3e+9
+C_44,T: -3.800e+7
+C_44,T^2: 1.587e+4
+
+T_ref: 293.15

From 3f85027b9ec1dc07eaaa3778b88c0b3ddc9e2829 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 12 May 2022 16:45:42 +0200
Subject: [PATCH 125/142] better use SIGINT for actions triggered by the user

SIGTERM is send by MPI if one process fails, catching it results in
deadlocks
---
 PRIVATE                  |  2 +-
 src/C_routines.c         |  4 ++--
 src/grid/DAMASK_grid.f90 |  2 +-
 src/signals.f90          | 24 ++++++++++++------------
 src/system_routines.f90  |  6 +++---
 5 files changed, 19 insertions(+), 19 deletions(-)

diff --git a/PRIVATE b/PRIVATE
index 3561f74a5..df33ba9a1 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit 3561f74a5852c32e2c3da4dc48090b517cfa8e90
+Subproject commit df33ba9a1360439c5c18a241a1e439dab0cdcafd
diff --git a/src/C_routines.c b/src/C_routines.c
index a25fde688..37364543d 100644
--- a/src/C_routines.c
+++ b/src/C_routines.c
@@ -58,8 +58,8 @@ void getusername_c(char username[], int *stat){
 }
 
 
-void signalterm_c(void (*handler)(int)){
-  signal(SIGTERM, handler);
+void signalint_c(void (*handler)(int)){
+  signal(SIGINT, handler);
 }
 
 void signalusr1_c(void (*handler)(int)){
diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90
index 835e18b34..824d867c5 100644
--- a/src/grid/DAMASK_grid.f90
+++ b/src/grid/DAMASK_grid.f90
@@ -471,7 +471,7 @@ program DAMASK_grid
           call materialpoint_restartWrite
         endif
         if (signal) call signals_setSIGUSR2(.false.)
-        call MPI_Allreduce(signals_SIGTERM,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
+        call MPI_Allreduce(signals_SIGINT,signal,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
         if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
         if (signal) exit loadCaseLooping
       endif skipping
diff --git a/src/signals.f90 b/src/signals.f90
index a3eac8025..7db101f94 100644
--- a/src/signals.f90
+++ b/src/signals.f90
@@ -10,13 +10,13 @@ module signals
   private
 
   logical, volatile, public, protected :: &
-    signals_SIGTERM = .false., &                                                                    !< termination signal
+    signals_SIGINT = .false., &                                                                     !< interrupt signal
     signals_SIGUSR1 = .false., &                                                                    !< 1. user-defined signal
     signals_SIGUSR2 = .false.                                                                       !< 2. user-defined signal
 
   public :: &
     signals_init, &
-    signals_setSIGTERM, &
+    signals_setSIGINT, &
     signals_setSIGUSR1, &
     signals_setSIGUSR2
 
@@ -28,7 +28,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 subroutine signals_init()
 
-  call signalterm_c(c_funloc(catchSIGTERM))
+  call signalint_c(c_funloc(catchSIGINT))
   call signalusr1_c(c_funloc(catchSIGUSR1))
   call signalusr2_c(c_funloc(catchSIGUSR2))
 
@@ -36,18 +36,18 @@ end subroutine signals_init
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Set global variable signals_SIGTERM to .true.
+!> @brief Set global variable signals_SIGINT to .true.
 !> @details This function can be registered to catch signals send to the executable.
 !--------------------------------------------------------------------------------------------------
-subroutine catchSIGTERM(signal) bind(C)
+subroutine catchSIGINT(signal) bind(C)
 
   integer(C_INT), value :: signal
 
 
   print'(a,i0)', ' received signal ',signal
-  call signals_setSIGTERM(.true.)
+  call signals_setSIGINT(.true.)
 
-end subroutine catchSIGTERM
+end subroutine catchSIGINT
 
 
 !--------------------------------------------------------------------------------------------------
@@ -81,17 +81,17 @@ end subroutine catchSIGUSR2
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Set global variable signals_SIGTERM.
+!> @brief Set global variable signals_SIGINT.
 !--------------------------------------------------------------------------------------------------
-subroutine signals_setSIGTERM(state)
+subroutine signals_setSIGINT(state)
 
   logical, intent(in) :: state
 
 
-  signals_SIGTERM = state
-  print*, 'set SIGTERM to',state
+  signals_SIGINT = state
+  print*, 'set SIGINT to',state
 
-end subroutine signals_setSIGTERM
+end subroutine signals_setSIGINT
 
 
 !--------------------------------------------------------------------------------------------------
diff --git a/src/system_routines.f90 b/src/system_routines.f90
index e0adf9dc0..2af1e12a9 100644
--- a/src/system_routines.f90
+++ b/src/system_routines.f90
@@ -15,7 +15,7 @@ module system_routines
     getCWD, &
     getHostName, &
     getUserName, &
-    signalterm_C, &
+    signalint_C, &
     signalusr1_C, &
     signalusr2_C, &
     f_c_string, &
@@ -55,11 +55,11 @@ module system_routines
       integer(C_INT),                                  intent(out) :: stat
     end subroutine getUserName_C
 
-    subroutine signalterm_C(handler) bind(C)
+    subroutine signalint_C(handler) bind(C)
       use, intrinsic :: ISO_C_Binding, only: C_FUNPTR
 
       type(C_FUNPTR), intent(in), value :: handler
-    end subroutine signalterm_C
+    end subroutine signalint_C
 
     subroutine signalusr1_C(handler) bind(C)
       use, intrinsic :: ISO_C_Binding, only: C_FUNPTR

From 1448719e6badb62222da78280e522656652fd7a7 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Fri, 13 May 2022 16:35:24 +0200
Subject: [PATCH 126/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-346-gd83f0acf7

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 2ff635946..701a06286 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-343-gc8d48d6eb
+3.0.0-alpha6-346-gd83f0acf7

From b9fd6329daa975cdb153e5fcaa8b02b5f03c2eab Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Sat, 14 May 2022 21:07:33 +0200
Subject: [PATCH 127/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-351-gc9d7cf405

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 701a06286..f1bc4ad9a 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-346-gd83f0acf7
+3.0.0-alpha6-351-gc9d7cf405

From 10e849801662f72e525453362fb0aaa8bdbf2b71 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Mon, 16 May 2022 02:43:09 +0200
Subject: [PATCH 128/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-355-g6c7f2344d

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index f1bc4ad9a..d918fb5b1 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-351-gc9d7cf405
+3.0.0-alpha6-355-g6c7f2344d

From b3992e0ff01c26236bab9a32071fb47e03fe29e1 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Mon, 16 May 2022 23:16:23 +0200
Subject: [PATCH 129/142] test new example files

---
 PRIVATE                                              |  2 +-
 .../mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml    | 12 ++++++++----
 2 files changed, 9 insertions(+), 5 deletions(-)

diff --git a/PRIVATE b/PRIVATE
index ede67b648..1766c855e 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit ede67b6488f0a0a116fe5aa8b36980d11e0f29e7
+Subproject commit 1766c855e54668d6225c9b22db536be7052605bc
diff --git a/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml b/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml
index 41b933935..864237825 100644
--- a/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml
+++ b/examples/config/phase/mechanical/plastic/phenopowerlaw_Pt-5%Cu.yaml
@@ -1,9 +1,13 @@
 type: phenopowerlaw
+
 references:
-- K.M. Jackson and C. Lang,
-  Platinum Metals Review 50:15-19, 2006,
-  https://doi.org/10.1595/147106705X93359,
-  fitted from Fig. 5 (Pt-5% Cu recrystallised)
+  - K.M. Jackson and C. Lang,
+    Platinum Metals Review 50:15-19, 2006,
+    https://doi.org/10.1595/147106705X93359,
+    fitted from Fig. 5 (Pt-5% Cu recrystallised)
+  - U.F. Kocks,
+    Metallurgical and Materials Transactions B 1:1121–1143, 1970,
+    https://doi.org/10.1007/BF02900224
 
 N_sl: [12]
 

From 0f1d0cbd61d3650038d0a825625acbc5ae5a4c59 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Tue, 17 May 2022 08:53:32 +0200
Subject: [PATCH 130/142] copy and paste error

---
 examples/config/phase/mechanical/elastic/Hooke_IN625.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml b/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
index 5230994c3..1411de6f4 100644
--- a/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
+++ b/examples/config/phase/mechanical/elastic/Hooke_IN625.yaml
@@ -14,7 +14,7 @@ C_12: 156.7e+9
 C_12,T: 2.091e+7
 C_12,T^2: -4.675e+4
 
-C_44: 99.3e+9
+C_44: 117.8e+9
 C_44,T: -3.800e+7
 C_44,T^2: 1.587e+4
 

From 6a870d72a5a5dd65f049ba97781a680c567fdc66 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Tue, 17 May 2022 13:59:25 +0200
Subject: [PATCH 131/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-362-g0ce280cc5

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index d918fb5b1..5890b17a3 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-355-g6c7f2344d
+3.0.0-alpha6-362-g0ce280cc5

From 2a2324266ce9517354ef51db54700200d552eaf2 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Tue, 17 May 2022 19:35:47 +0200
Subject: [PATCH 132/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-367-g85fa92ee1

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 5890b17a3..73aee9b3f 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-362-g0ce280cc5
+3.0.0-alpha6-367-g85fa92ee1

From 8442f0cdd3cdeb4ebeac1809a9db6941d9cf9dd6 Mon Sep 17 00:00:00 2001
From: Philip Eisenlohr <eisenlohr@egr.msu.edu>
Date: Tue, 17 May 2022 16:12:00 -0400
Subject: [PATCH 133/142] accumulate comments

---
 python/damask/_vtk.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/python/damask/_vtk.py b/python/damask/_vtk.py
index aa0be4dea..6baa16214 100644
--- a/python/damask/_vtk.py
+++ b/python/damask/_vtk.py
@@ -468,13 +468,13 @@ class VTK:
                 _add_array(dup.vtk_data,
                            label,
                            np.where(data.mask,data.fill_value,data) if isinstance(data,np.ma.MaskedArray) else data)
-                if info is not None: dup.comments = f'{label}: {info}'
+                if info is not None: dup.comments += f'{label}: {info}'
             else:
                 raise ValueError('no label defined for data')
         elif isinstance(table,Table):
             for l in table.labels:
                 _add_array(dup.vtk_data,l,table.get(l))
-                if info is not None: dup.comments = f'{l}: {info}'
+                if info is not None: dup.comments += f'{l}: {info}'
         else:
             raise TypeError
 

From 0962d2ebdf292bdef271dc2573099fe2226741c4 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Wed, 18 May 2022 03:17:26 +0200
Subject: [PATCH 134/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-371-g18d862cdb

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 73aee9b3f..435d3544f 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-367-g85fa92ee1
+3.0.0-alpha6-371-g18d862cdb

From 556d9d840e7fbfeb73974249a5da2ac423a56200 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Tue, 17 May 2022 23:56:05 +0200
Subject: [PATCH 135/142] specifying V_e is more natural than F_i

---
 PRIVATE                             |  2 +-
 python/damask/_configmaterial.py    |  6 +-
 python/tests/test_ConfigMaterial.py |  6 +-
 src/IO.f90                          |  2 +
 src/material.f90                    | 10 ++--
 src/phase_mechanical.f90            | 89 +++++++++++++++--------------
 src/rotations.f90                   |  9 ++-
 7 files changed, 64 insertions(+), 60 deletions(-)

diff --git a/PRIVATE b/PRIVATE
index 1766c855e..d2c229e6d 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit 1766c855e54668d6225c9b22db536be7052605bc
+Subproject commit d2c229e6dd81fb399b2c1b0658b750f7d309f175
diff --git a/python/damask/_configmaterial.py b/python/damask/_configmaterial.py
index 725567b7f..7a06a2c69 100644
--- a/python/damask/_configmaterial.py
+++ b/python/damask/_configmaterial.py
@@ -482,7 +482,7 @@ class ConfigMaterial(Config):
         """
         N,n,shaped = 1,1,{}
 
-        map_dim = {'O':-1,'F_i':-2}
+        map_dim = {'O':-1,'V_e':-2}
         for k,v in kwargs.items():
             shaped[k] = np.array(v)
             s = shaped[k].shape[:map_dim.get(k,None)]
@@ -494,12 +494,12 @@ class ConfigMaterial(Config):
         if 'v' not in kwargs:
             shaped['v'] = np.broadcast_to(1/n,(N,n))
 
-        map_shape = {'O':(N,n,4),'F_i':(N,n,3,3)}
+        map_shape = {'O':(N,n,4),'V_e':(N,n,3,3)}
         for k,v in shaped.items():
             target = map_shape.get(k,(N,n))
             obj = np.broadcast_to(v.reshape(util.shapeshifter(v.shape, target, mode = 'right')), target)
             for i in range(N):
-                if k in ['phase','O','v','F_i']:
+                if k in ['phase','O','v','V_e']:
                     for j in range(n):
                         mat[i]['constituents'][j][k] = obj[i,j].item() if isinstance(obj[i,j],np.generic) else obj[i,j]
                 else:
diff --git a/python/tests/test_ConfigMaterial.py b/python/tests/test_ConfigMaterial.py
index d3ea986c5..f003e254e 100644
--- a/python/tests/test_ConfigMaterial.py
+++ b/python/tests/test_ConfigMaterial.py
@@ -113,15 +113,15 @@ class TestConfigMaterial:
     @pytest.mark.parametrize('N,n,kw',[
                                         (1,1,{'phase':'Gold',
                                               'O':[1,0,0,0],
-                                              'F_i':np.eye(3),
+                                              'V_e':np.eye(3),
                                               'homogenization':'SX'}),
                                         (3,1,{'phase':'Gold',
                                               'O':Rotation.from_random(3),
-                                              'F_i':np.broadcast_to(np.eye(3),(3,3,3)),
+                                              'V_e':np.broadcast_to(np.eye(3),(3,3,3)),
                                               'homogenization':'SX'}),
                                         (2,3,{'phase':np.broadcast_to(['a','b','c'],(2,3)),
                                               'O':Rotation.from_random((2,3)),
-                                              'F_i':np.broadcast_to(np.eye(3),(2,3,3,3)),
+                                              'V_e':np.broadcast_to(np.eye(3),(2,3,3,3)),
                                               'homogenization':['SX','PX']}),
                                         ])
     def test_material_add(self,kw,N,n):
diff --git a/src/IO.f90 b/src/IO.f90
index 240c9e992..047d11add 100644
--- a/src/IO.f90
+++ b/src/IO.f90
@@ -428,6 +428,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
       msg = 'too many systems requested'
     case (146)
       msg = 'number of values does not match'
+    case (147)
+      msg = 'V_e needs to be symmetric'
     case (148)
       msg = 'Nconstituents mismatch between homogenization and material'
 
diff --git a/src/material.f90 b/src/material.f90
index 2258c40a1..ce4cabea9 100644
--- a/src/material.f90
+++ b/src/material.f90
@@ -27,7 +27,7 @@ module material
 
 
   type(tRotationContainer), dimension(:), allocatable, public, protected :: material_O_0
-  type(tTensorContainer),   dimension(:), allocatable, public, protected :: material_F_i_0
+  type(tTensorContainer),   dimension(:), allocatable, public, protected :: material_V_e_0
 
   integer, dimension(:), allocatable, public, protected :: &
     homogenization_Nconstituents                                                                    !< number of grains in each homogenization
@@ -133,7 +133,7 @@ subroutine parse()
   allocate(material_v(homogenization_maxNconstituents,discretization_Ncells),source=0.0_pReal)
 
   allocate(material_O_0(materials%length))
-  allocate(material_F_i_0(materials%length))
+  allocate(material_V_e_0(materials%length))
 
   allocate(ho_of(materials%length))
   allocate(ph_of(materials%length,homogenization_maxNconstituents),source=-1)
@@ -154,7 +154,7 @@ subroutine parse()
         if (constituents%length /= homogenization%get_asInt('N_constituents')) call IO_error(148)
 
         allocate(material_O_0(ma)%data(constituents%length))
-        allocate(material_F_i_0(ma)%data(1:3,1:3,constituents%length))
+        allocate(material_V_e_0(ma)%data(1:3,1:3,constituents%length))
 
         do co = 1, constituents%length
           constituent => constituents%get(co)
@@ -162,7 +162,9 @@ subroutine parse()
           ph_of(ma,co) = phases%getIndex(constituent%get_asString('phase'))
 
           call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
-          material_F_i_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('F_i',defaultVal=math_I3,requiredShape=[3,3])
+          material_V_e_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('V_e',defaultVal=math_I3,requiredShape=[3,3])
+          if (any(dNeq(material_V_e_0(ma)%data(1:3,1:3,co),transpose(material_V_e_0(ma)%data(1:3,1:3,co))))) &
+        call IO_error(147)
 
         end do
         if (dNeq(sum(v_of(ma,:)),1.0_pReal,1.e-9_pReal)) call IO_error(153,ext_msg='constituent')
diff --git a/src/phase_mechanical.f90 b/src/phase_mechanical.f90
index fc9e40e02..bddd4775e 100644
--- a/src/phase_mechanical.f90
+++ b/src/phase_mechanical.f90
@@ -210,7 +210,6 @@ module subroutine mechanical_init(phases)
     Nmembers
   class(tNode), pointer :: &
     num_crystallite, &
-
     phase, &
     mech
 
@@ -239,11 +238,8 @@ module subroutine mechanical_init(phases)
 
     allocate(phase_mechanical_Fe(ph)%data(3,3,Nmembers))
     allocate(phase_mechanical_Fi(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Fi0(ph)%data(3,3,Nmembers))
     allocate(phase_mechanical_Fp(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_Fp0(ph)%data(3,3,Nmembers))
     allocate(phase_mechanical_F(ph)%data(3,3,Nmembers))
-    allocate(phase_mechanical_F0(ph)%data(3,3,Nmembers))
     allocate(phase_mechanical_Li(ph)%data(3,3,Nmembers),source=0.0_pReal)
     allocate(phase_mechanical_Li0(ph)%data(3,3,Nmembers),source=0.0_pReal)
     allocate(phase_mechanical_Lp(ph)%data(3,3,Nmembers),source=0.0_pReal)
@@ -265,23 +261,21 @@ module subroutine mechanical_init(phases)
     ma = discretization_materialAt((ce-1)/discretization_nIPs+1)
     do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
       ph = material_phaseID(co,ce)
-      phase_mechanical_Fi0(ph)%data(1:3,1:3,material_phaseEntry(co,ce)) = material_F_i_0(ma)%data(1:3,1:3,co)
+      en = material_phaseEntry(co,ce)
+      phase_mechanical_F(ph)%data(1:3,1:3,en)  = math_I3
+      phase_mechanical_Fp(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%asMatrix()              ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
+      phase_mechanical_Fp(ph)%data(1:3,1:3,en) = phase_mechanical_Fp(ph)%data(1:3,1:3,en) &
+                                               / math_det33(phase_mechanical_Fp(ph)%data(1:3,1:3,en))**(1.0_pReal/3.0_pReal)
+      phase_mechanical_Fe(ph)%data(1:3,1:3,en) = matmul(material_V_e_0(ma)%data(1:3,1:3,co), &
+                                                        transpose(phase_mechanical_Fp(ph)%data(1:3,1:3,en)))
+      phase_mechanical_Fi(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%rotate(math_inv33(material_V_e_0(ma)%data(1:3,1:3,co)))
     enddo
   enddo
 
   do ph = 1, phases%length
-    do en = 1, count(material_phaseID == ph)
-
-      phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_O_0(ph)%data(en)%asMatrix()                 ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
-      phase_mechanical_Fp0(ph)%data(1:3,1:3,en) = phase_mechanical_Fp0(ph)%data(1:3,1:3,en) &
-                                                / math_det33(phase_mechanical_Fp0(ph)%data(1:3,1:3,en))**(1.0_pReal/3.0_pReal)
-      phase_mechanical_F0(ph)%data(1:3,1:3,en) = math_I3
-      phase_mechanical_Fe(ph)%data(1:3,1:3,en) = math_inv33(matmul(phase_mechanical_Fi0(ph)%data(1:3,1:3,en), &
-                                                                   phase_mechanical_Fp0(ph)%data(1:3,1:3,en)))  ! assuming that euler angles are given in internal strain free configuration
-    enddo
-    phase_mechanical_Fp(ph)%data = phase_mechanical_Fp0(ph)%data
-    phase_mechanical_Fi(ph)%data = phase_mechanical_Fi0(ph)%data
-    phase_mechanical_F(ph)%data  = phase_mechanical_F0(ph)%data
+    phase_mechanical_F0(ph)%data  = phase_mechanical_F(ph)%data
+    phase_mechanical_Fp0(ph)%data = phase_mechanical_Fp(ph)%data
+    phase_mechanical_Fi0(ph)%data = phase_mechanical_Fi(ph)%data
   enddo
 
 
@@ -318,7 +312,6 @@ module subroutine mechanical_init(phases)
 
   end select
 
-
   call eigen_init(phases)
 
 
@@ -1244,6 +1237,9 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
 end function phase_mechanical_dPdF
 
 
+!--------------------------------------------------------------------------------------------------
+!< @brief Write restart information to file.
+!--------------------------------------------------------------------------------------------------
 module subroutine mechanical_restartWrite(groupHandle,ph)
 
   integer(HID_T), intent(in) :: groupHandle
@@ -1251,36 +1247,41 @@ module subroutine mechanical_restartWrite(groupHandle,ph)
 
 
   call HDF5_write(plasticState(ph)%state,groupHandle,'omega_plastic')
-  call HDF5_write(phase_mechanical_Fi(ph)%data,groupHandle,'F_i')
-  call HDF5_write(phase_mechanical_Li(ph)%data,groupHandle,'L_i')
-  call HDF5_write(phase_mechanical_Lp(ph)%data,groupHandle,'L_p')
-  call HDF5_write(phase_mechanical_Fp(ph)%data,groupHandle,'F_p')
   call HDF5_write(phase_mechanical_S(ph)%data,groupHandle,'S')
   call HDF5_write(phase_mechanical_F(ph)%data,groupHandle,'F')
+  call HDF5_write(phase_mechanical_Fp(ph)%data,groupHandle,'F_p')
+  call HDF5_write(phase_mechanical_Fi(ph)%data,groupHandle,'F_i')
+  call HDF5_write(phase_mechanical_Lp(ph)%data,groupHandle,'L_p')
+  call HDF5_write(phase_mechanical_Li(ph)%data,groupHandle,'L_i')
 
 end subroutine mechanical_restartWrite
 
 
+!--------------------------------------------------------------------------------------------------
+!< @brief Read restart information from file.
+!--------------------------------------------------------------------------------------------------
 module subroutine mechanical_restartRead(groupHandle,ph)
 
   integer(HID_T), intent(in) :: groupHandle
   integer, intent(in) :: ph
 
+  integer :: en
+
 
   call HDF5_read(plasticState(ph)%state0,groupHandle,'omega_plastic')
-  call HDF5_read(phase_mechanical_Fi0(ph)%data,groupHandle,'F_i')
-  call HDF5_read(phase_mechanical_Li0(ph)%data,groupHandle,'L_i')
-  call HDF5_read(phase_mechanical_Lp0(ph)%data,groupHandle,'L_p')
-  call HDF5_read(phase_mechanical_Fp0(ph)%data,groupHandle,'F_p')
   call HDF5_read(phase_mechanical_S0(ph)%data,groupHandle,'S')
   call HDF5_read(phase_mechanical_F0(ph)%data,groupHandle,'F')
+  call HDF5_read(phase_mechanical_Fp0(ph)%data,groupHandle,'F_p')
+  call HDF5_read(phase_mechanical_Fi0(ph)%data,groupHandle,'F_i')
+  call HDF5_read(phase_mechanical_Lp0(ph)%data,groupHandle,'L_p')
+  call HDF5_read(phase_mechanical_Li0(ph)%data,groupHandle,'L_i')
 
 end subroutine mechanical_restartRead
 
 
-!----------------------------------------------------------------------------------------------
-!< @brief Get first Piola-Kichhoff stress (for use by non-mech physics)
-!----------------------------------------------------------------------------------------------
+!--------------------------------------------------------------------------------------------------
+!< @brief Get first Piola-Kichhoff stress (for use by non-mech physics).
+!--------------------------------------------------------------------------------------------------
 module function mechanical_S(ph,en) result(S)
 
   integer, intent(in) :: ph,en
@@ -1292,9 +1293,9 @@ module function mechanical_S(ph,en) result(S)
 end function mechanical_S
 
 
-!----------------------------------------------------------------------------------------------
-!< @brief Get plastic velocity gradient (for use by non-mech physics)
-!----------------------------------------------------------------------------------------------
+!--------------------------------------------------------------------------------------------------
+!< @brief Get plastic velocity gradient (for use by non-mech physics).
+!--------------------------------------------------------------------------------------------------
 module function mechanical_L_p(ph,en) result(L_p)
 
   integer, intent(in) :: ph,en
@@ -1306,9 +1307,9 @@ module function mechanical_L_p(ph,en) result(L_p)
 end function mechanical_L_p
 
 
-!----------------------------------------------------------------------------------------------
-!< @brief Get elastic deformation gradient (for use by non-mech physics)
-!----------------------------------------------------------------------------------------------
+!--------------------------------------------------------------------------------------------------
+!< @brief Get elastic deformation gradient (for use by non-mech physics).
+!--------------------------------------------------------------------------------------------------
 module function mechanical_F_e(ph,en) result(F_e)
 
   integer, intent(in) :: ph,en
@@ -1320,9 +1321,9 @@ module function mechanical_F_e(ph,en) result(F_e)
 end function mechanical_F_e
 
 
-!----------------------------------------------------------------------------------------------
-!< @brief Get second Piola-Kichhoff stress (for use by homogenization)
-!----------------------------------------------------------------------------------------------
+!--------------------------------------------------------------------------------------------------
+!< @brief Get second Piola-Kichhoff stress (for use by homogenization).
+!--------------------------------------------------------------------------------------------------
 module function phase_P(co,ce) result(P)
 
   integer, intent(in) :: co, ce
@@ -1334,9 +1335,9 @@ module function phase_P(co,ce) result(P)
 end function phase_P
 
 
-!----------------------------------------------------------------------------------------------
-!< @brief Get deformation gradient (for use by homogenization)
-!----------------------------------------------------------------------------------------------
+!--------------------------------------------------------------------------------------------------
+!< @brief Get deformation gradient (for use by homogenization).
+!--------------------------------------------------------------------------------------------------
 module function phase_F(co,ce) result(F)
 
   integer, intent(in) :: co, ce
@@ -1348,9 +1349,9 @@ module function phase_F(co,ce) result(F)
 end function phase_F
 
 
-!----------------------------------------------------------------------------------------------
-!< @brief Set deformation gradient (for use by homogenization)
-!----------------------------------------------------------------------------------------------
+!--------------------------------------------------------------------------------------------------
+!< @brief Set deformation gradient (for use by homogenization).
+!--------------------------------------------------------------------------------------------------
 module subroutine phase_set_F(F,co,ce)
 
   real(pReal), dimension(3,3), intent(in) :: F
diff --git a/src/rotations.f90 b/src/rotations.f90
index 7aa81fcab..3340bf2a0 100644
--- a/src/rotations.f90
+++ b/src/rotations.f90
@@ -323,17 +323,16 @@ pure function rotTensor2(self,T,active) result(tRot)
 
   logical           :: passive
 
+
   if (present(active)) then
     passive = .not. active
   else
     passive = .true.
   endif
 
-  if (passive) then
-    tRot = matmul(matmul(self%asMatrix(),T),transpose(self%asMatrix()))
-  else
-    tRot = matmul(matmul(transpose(self%asMatrix()),T),self%asMatrix())
-  endif
+  tRot = merge(matmul(matmul(self%asMatrix(),T),transpose(self%asMatrix())), &
+               matmul(matmul(transpose(self%asMatrix()),T),self%asMatrix()), &
+               passive)
 
 end function rotTensor2
 

From 41a732f62df0ab2e3538156801b405f35a8f3244 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Thu, 19 May 2022 16:36:50 +0200
Subject: [PATCH 136/142] assumed rank solution gives wrong results #194

---
 src/HDF5_utilities.f90 | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/HDF5_utilities.f90 b/src/HDF5_utilities.f90
index 86807507b..fcd2c189a 100644
--- a/src/HDF5_utilities.f90
+++ b/src/HDF5_utilities.f90
@@ -48,7 +48,7 @@ module HDF5_utilities
 !> @details for parallel IO, all dimension except for the last need to match
 !--------------------------------------------------------------------------------------------------
   interface HDF5_write
-#if defined(__GFORTRAN__) && __GNUC__<11
+#if defined(__GFORTRAN__)
     module procedure HDF5_write_real1
     module procedure HDF5_write_real2
     module procedure HDF5_write_real3
@@ -1214,7 +1214,7 @@ subroutine HDF5_read_int7(dataset,loc_id,datasetName,parallel)
 
 end subroutine HDF5_read_int7
 
-#if defined(__GFORTRAN__) && __GNUC__<11
+#if defined(__GFORTRAN__)
 
 !--------------------------------------------------------------------------------------------------
 !> @brief write dataset of type real with 1 dimension
@@ -1631,7 +1631,7 @@ subroutine HDF5_write_str(dataset,loc_id,datasetName)
 
 end subroutine HDF5_write_str
 
-#if defined(__GFORTRAN__) && __GNUC__<11
+#if defined(__GFORTRAN__)
 
 !--------------------------------------------------------------------------------------------------
 !> @brief write dataset of type integer with 1 dimension

From d2b493765c671713c28d9175090880d108b47462 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Thu, 19 May 2022 22:42:33 +0200
Subject: [PATCH 137/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-373-g41a732f62

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 435d3544f..07abc66a1 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-371-g18d862cdb
+3.0.0-alpha6-373-g41a732f62

From 491e2ec0b2b963353e09347c38383c78710477fa Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 20 May 2022 06:30:07 +0200
Subject: [PATCH 138/142] avoid negative zero when not needed

---
 src/material.f90  |  2 +-
 src/rotations.f90 | 10 +++++-----
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/material.f90 b/src/material.f90
index ce4cabea9..eafc411cd 100644
--- a/src/material.f90
+++ b/src/material.f90
@@ -164,7 +164,7 @@ subroutine parse()
           call material_O_0(ma)%data(co)%fromQuaternion(constituent%get_as1dFloat('O',requiredSize=4))
           material_V_e_0(ma)%data(1:3,1:3,co) = constituent%get_as2dFloat('V_e',defaultVal=math_I3,requiredShape=[3,3])
           if (any(dNeq(material_V_e_0(ma)%data(1:3,1:3,co),transpose(material_V_e_0(ma)%data(1:3,1:3,co))))) &
-        call IO_error(147)
+            call IO_error(147)
 
         end do
         if (dNeq(sum(v_of(ma,:)),1.0_pReal,1.e-9_pReal)) call IO_error(153,ext_msg='constituent')
diff --git a/src/rotations.f90 b/src/rotations.f90
index 3340bf2a0..6257fe7e4 100644
--- a/src/rotations.f90
+++ b/src/rotations.f90
@@ -574,7 +574,7 @@ end function qu2cu
 
 !---------------------------------------------------------------------------------------------------
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
-!> @brief convert rotation matrix to cubochoric
+!> @brief convert rotation matrix to unit quaternion
 !> @details the original formulation (direct conversion) had (numerical?) issues
 !---------------------------------------------------------------------------------------------------
 pure function om2qu(om) result(qu)
@@ -601,14 +601,14 @@ pure function om2qu(om) result(qu)
       endif
   endif
   if(sign(1.0_pReal,qu(1))<0.0_pReal) qu =-1.0_pReal * qu
-  qu = qu*[1.0_pReal,P,P,P]
+  qu(2:4) = merge(qu(2:4),qu(2:4)*P,dEq0(qu(2:4)))
 
 end function om2qu
 
 
 !---------------------------------------------------------------------------------------------------
 !> @author Marc De Graef, Carnegie Mellon University
-!> @brief orientation matrix to Euler angles
+!> @brief convert orientation matrix to Euler angles
 !> @details Two step check for special cases to avoid invalid operations (not needed for python)
 !---------------------------------------------------------------------------------------------------
 pure function om2eu(om) result(eu)
@@ -1333,8 +1333,8 @@ pure function cu2ho(cu) result(ho)
       ! transform to sphere grid (inverse Lambert)
       ! [note that there is no need to worry about dividing by zero, since XYZ(3) can not become zero]
       c = sum(T**2)
-      s = PI * c/(24.0*XYZ(3)**2)
-      c = sqrt(PI) * c / sqrt(24.0_pReal) / XYZ(3)
+      s = c * PI/(24.0*XYZ(3)**2)
+      c = c * sqrt(PI/24.0_pReal) / XYZ(3)
       q = sqrt( 1.0 - s )
       LamXYZ = [ T(order(2)) * q, T(order(1)) * q, PREF * XYZ(3) - c ]
     end if special

From f42bb5d1755a77ea02a9d34a42fdff68b2746fef Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Fri, 20 May 2022 06:43:32 +0200
Subject: [PATCH 139/142] mitigate rounding errors

---
 src/phase_mechanical.f90 | 2 --
 src/rotations.f90        | 2 ++
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/phase_mechanical.f90 b/src/phase_mechanical.f90
index bddd4775e..88b86a8d9 100644
--- a/src/phase_mechanical.f90
+++ b/src/phase_mechanical.f90
@@ -264,8 +264,6 @@ module subroutine mechanical_init(phases)
       en = material_phaseEntry(co,ce)
       phase_mechanical_F(ph)%data(1:3,1:3,en)  = math_I3
       phase_mechanical_Fp(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%asMatrix()              ! Fp reflects initial orientation (see 10.1016/j.actamat.2006.01.005)
-      phase_mechanical_Fp(ph)%data(1:3,1:3,en) = phase_mechanical_Fp(ph)%data(1:3,1:3,en) &
-                                               / math_det33(phase_mechanical_Fp(ph)%data(1:3,1:3,en))**(1.0_pReal/3.0_pReal)
       phase_mechanical_Fe(ph)%data(1:3,1:3,en) = matmul(material_V_e_0(ma)%data(1:3,1:3,co), &
                                                         transpose(phase_mechanical_Fp(ph)%data(1:3,1:3,en)))
       phase_mechanical_Fi(ph)%data(1:3,1:3,en) = material_O_0(ma)%data(co)%rotate(math_inv33(material_V_e_0(ma)%data(1:3,1:3,co)))
diff --git a/src/rotations.f90 b/src/rotations.f90
index 6257fe7e4..5367f2c07 100644
--- a/src/rotations.f90
+++ b/src/rotations.f90
@@ -449,6 +449,7 @@ pure function qu2om(qu) result(om)
   om(1,3) = 2.0_pReal*(qu(2)*qu(4)+qu(1)*qu(3))
 
   if (sign(1.0_pReal,P) < 0.0_pReal) om = transpose(om)
+  om = om/math_det33(om)**(1.0_pReal/3.0_pReal)
 
 end function qu2om
 
@@ -602,6 +603,7 @@ pure function om2qu(om) result(qu)
   endif
   if(sign(1.0_pReal,qu(1))<0.0_pReal) qu =-1.0_pReal * qu
   qu(2:4) = merge(qu(2:4),qu(2:4)*P,dEq0(qu(2:4)))
+  qu = qu/norm2(qu)
 
 end function om2qu
 

From ad6cd12a18669caad0d11380fecb71bc50240963 Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Fri, 20 May 2022 18:36:34 +0200
Subject: [PATCH 140/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-379-g119f8c484

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index 07abc66a1..d6c405825 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-373-g41a732f62
+3.0.0-alpha6-379-g119f8c484

From d2c072604a7b948c82ae48af99be3736c0ae5f78 Mon Sep 17 00:00:00 2001
From: Martin Diehl <mail@martin-diehl.net>
Date: Sat, 21 May 2022 09:23:44 +0200
Subject: [PATCH 141/142] missing update of PRIVATE

---
 PRIVATE | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/PRIVATE b/PRIVATE
index d2c229e6d..0e82975b2 160000
--- a/PRIVATE
+++ b/PRIVATE
@@ -1 +1 @@
-Subproject commit d2c229e6dd81fb399b2c1b0658b750f7d309f175
+Subproject commit 0e82975b23a1bd4310c523388f1cadf1b8e03dd0

From 4d17adb1bfab5563785b7f650df1bb93b813129e Mon Sep 17 00:00:00 2001
From: Test User <damask_user@mpie.de>
Date: Sat, 21 May 2022 11:19:40 +0200
Subject: [PATCH 142/142] [skip ci] updated version information after
 successful test of v3.0.0-alpha6-381-gd2c072604

---
 VERSION | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/VERSION b/VERSION
index d6c405825..323a6d77e 100644
--- a/VERSION
+++ b/VERSION
@@ -1 +1 @@
-3.0.0-alpha6-379-g119f8c484
+3.0.0-alpha6-381-gd2c072604