Merge branch 'development' into MiscImprovements

.gitlab-ci.yml

@@ -498,7 +498,7 @@ Processing:
     - rm abq_addUserOutput.py marc_addUserOutput.py
     - $DAMASKROOT/PRIVATE/documenting/scriptHelpToWiki.py --debug *.py
     - cd $DAMASKROOT/processing/post
-    - rm marc_to_vtk.py vtk2ang.py
+    - rm marc_to_vtk.py vtk2ang.py DAD*.py
     - $DAMASKROOT/PRIVATE/documenting/scriptHelpToWiki.py --debug *.py
   except:
     - master

VERSION

@@ -1 +1 @@
-v2.0.3-130-gda034f97
+v2.0.3-138-g7b04b761

examples/SpectralMethod/Polycrystal/material.config

@@ -30,11 +30,20 @@ plasticity              phenopowerlaw
 (output)                resistance_slip
 (output)                shearrate_slip
 (output)                resolvedstress_slip
-(output)                totalshear
+(output)                accumulatedshear_slip
 (output)                resistance_twin
 (output)                shearrate_twin
 (output)                resolvedstress_twin
-(output)                totalvolfrac
+(output)                accumulatedshear_twin
+
+# only for HDF5 out
+(output) orientation    # quaternion
+(output) f              # deformation gradient tensor; synonyms: "defgrad"
+(output) fe             # elastic deformation gradient tensor
+(output) fp             # plastic deformation gradient tensor
+(output) p              # first Piola-Kichhoff stress tensor; synonyms: "firstpiola", "1stpiola"
+(output) lp             # plastic velocity gradient tensor
+
 
 lattice_structure       fcc
 Nslip                   12   # per family

installation/patch/README.md

@@ -12,7 +12,10 @@ patch -p1 < installation/patch/nameOfPatch
 ## Available patches
 
   * **disable_HDF5** disables all HDF5 output.
-    HDF5 output is an experimental feature. Also, some routines not present in HDF5 1.8.x are remove to allow compilation of DAMASK with HDF5 < 1.10.x
+    HDF5 output is an experimental feature. Also, some routines not present in HDF5 1.8.x are removed to allow compilation of DAMASK with HDF5 < 1.10.x
+
+  * **disable_old_output** disables all non-HDF5 output.
+    Saves some memory when using only HDF5 output
 
 ## Create patch
 commit your changes

installation/patch/disable_old_output

@@ -0,0 +1,178 @@
+From 6dbd904a4cfc28add3c39bb2a4ec9e2dbb2442b6 Mon Sep 17 00:00:00 2001
+From: Martin Diehl <m.diehl@mpie.de>
+Date: Thu, 18 Apr 2019 18:25:32 +0200
+Subject: [PATCH] to create patch
+
+---
+ src/DAMASK_grid.f90    | 81 +-----------------------------------------
+ src/homogenization.f90 |  2 ++
+ 2 files changed, 3 insertions(+), 80 deletions(-)
+
+diff --git a/src/DAMASK_grid.f90 b/src/DAMASK_grid.f90
+index f2f52bb2..a7543f4d 100644
+--- a/src/DAMASK_grid.f90
++++ b/src/DAMASK_grid.f90
+@@ -18,7 +18,6 @@ program DAMASK_spectral
+  use DAMASK_interface, only: &
+    DAMASK_interface_init, &
+    loadCaseFile, &
+-   geometryFile, &
+    getSolverJobName, &
+    interface_restartInc
+  use IO, only: &
+@@ -49,14 +48,9 @@ program DAMASK_spectral
+    restartInc
+  use numerics, only: &
+    worldrank, &
+-   worldsize, &
+    stagItMax, &
+    maxCutBack, &
+    continueCalculation
+- use homogenization, only: &
+-   materialpoint_sizeResults, &
+-   materialpoint_results, &
+-   materialpoint_postResults
+  use material, only: &
+    thermal_type, &
+    damage_type, &
+@@ -131,12 +125,6 @@ program DAMASK_spectral
+  type(tLoadCase), allocatable, dimension(:) :: loadCases                                            !< array of all load cases
+  type(tLoadCase) :: newLoadCase
+  type(tSolutionState), allocatable, dimension(:) :: solres
+- integer(MPI_OFFSET_KIND) :: fileOffset
+- integer(MPI_OFFSET_KIND), dimension(:), allocatable :: outputSize
+- integer(pInt), parameter :: maxByteOut = 2147483647-4096                                           !< limit of one file output write https://trac.mpich.org/projects/mpich/ticket/1742
+- integer(pInt), parameter :: maxRealOut = maxByteOut/pReal
+- integer(pLongInt), dimension(2) :: outputIndex
+- PetscErrorCode :: ierr
+  procedure(grid_mech_spectral_basic_init), pointer :: &
+    mech_init
+  procedure(grid_mech_spectral_basic_forward), pointer :: &
+@@ -384,22 +372,6 @@ program DAMASK_spectral
+ ! write header of output file
+  if (worldrank == 0) then
+    writeHeader: if (interface_restartInc < 1_pInt) then
+-     open(newunit=fileUnit,file=trim(getSolverJobName())//&
+-                                 '.spectralOut',form='UNFORMATTED',status='REPLACE')
+-     write(fileUnit) 'load:',       trim(loadCaseFile)                                               ! ... and write header
+-     write(fileUnit) 'workingdir:', 'n/a'
+-     write(fileUnit) 'geometry:',   trim(geometryFile)
+-     write(fileUnit) 'grid:',       grid
+-     write(fileUnit) 'size:',       geomSize
+-     write(fileUnit) 'materialpoint_sizeResults:', materialpoint_sizeResults
+-     write(fileUnit) 'loadcases:',  size(loadCases)
+-     write(fileUnit) 'frequencies:', loadCases%outputfrequency                                       ! one entry per LoadCase
+-     write(fileUnit) 'times:',      loadCases%time                                                   ! one entry per LoadCase
+-     write(fileUnit) 'logscales:',  loadCases%logscale
+-     write(fileUnit) 'increments:', loadCases%incs                                                   ! one entry per LoadCase
+-     write(fileUnit) 'startingIncrement:', restartInc                                                ! start with writing out the previous inc
+-     write(fileUnit) 'eoh'
+-     close(fileUnit)                                                                                 ! end of header
+      open(newunit=statUnit,file=trim(getSolverJobName())//&
+                                  '.sta',form='FORMATTED',status='REPLACE')
+      write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded'                 ! statistics file
+@@ -412,39 +384,6 @@ program DAMASK_spectral
+    endif writeHeader
+  endif
+ 
+-!--------------------------------------------------------------------------------------------------
+-! prepare MPI parallel out (including opening of file)
+- allocate(outputSize(worldsize), source = 0_MPI_OFFSET_KIND)
+- outputSize(worldrank+1) = size(materialpoint_results,kind=MPI_OFFSET_KIND)*int(pReal,MPI_OFFSET_KIND)
+- call MPI_allreduce(MPI_IN_PLACE,outputSize,worldsize,MPI_LONG,MPI_SUM,PETSC_COMM_WORLD,ierr)       ! get total output size over each process
+- if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_allreduce')
+- call MPI_file_open(PETSC_COMM_WORLD, trim(getSolverJobName())//'.spectralOut', &
+-                    MPI_MODE_WRONLY + MPI_MODE_APPEND, &
+-                    MPI_INFO_NULL, &
+-                    fileUnit, &
+-                    ierr)
+- if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_open')
+- call MPI_file_get_position(fileUnit,fileOffset,ierr)                                                ! get offset from header
+- if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_get_position')
+- fileOffset = fileOffset + sum(outputSize(1:worldrank))                                             ! offset of my process in file (header + processes before me)
+- call MPI_file_seek (fileUnit,fileOffset,MPI_SEEK_SET,ierr)
+- if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_seek')
+-
+- writeUndeformed: if (interface_restartInc < 1_pInt) then
+-   write(6,'(1/,a)') ' ... writing initial configuration to file ........................'
+-   call CPFEM_results(0_pInt,0.0_pReal)
+-   do i = 1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1         ! slice the output of my process in chunks not exceeding the limit for one output
+-     outputIndex = int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &               ! QUESTION: why not starting i at 0 instead of murky 1?
+-                             min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
+-     call MPI_file_write(fileUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)), &
+-                                 [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
+-                         int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)), &
+-                         MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
+-     if (ierr /= 0_pInt) call IO_error(error_ID=894_pInt, ext_msg='MPI_file_write')
+-   enddo
+-   fileOffset = fileOffset + sum(outputSize)                                                        ! forward to current file position
+- endif writeUndeformed
+-
+ 
+  loadCaseLooping: do currentLoadCase = 1_pInt, size(loadCases)
+    time0 = time                                                                                     ! load case start time
+@@ -574,7 +513,6 @@ program DAMASK_spectral
+            write(6,'(/,a)') ' cutting back '
+          else                                                                                       ! no more options to continue
+            call IO_warning(850_pInt)
+-           call MPI_file_close(fileUnit,ierr)
+            close(statUnit)
+            call quit(-1_pInt*(lastRestartWritten+1_pInt))                                           ! quit and provide information about last restart inc written
+          endif
+@@ -593,24 +531,8 @@ program DAMASK_spectral
+                                    ' increment ', totalIncsCounter, ' NOT converged'
+        endif; flush(6)
+ 
+-       if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) then                      ! at output frequency
+-         write(6,'(1/,a)') ' ... writing results to file ......................................'
+-         flush(6)
+-         call materialpoint_postResults()
+-         call MPI_file_seek (fileUnit,fileOffset,MPI_SEEK_SET,ierr)
+-         if (ierr /= 0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_seek')
+-         do i=1, size(materialpoint_results,3)/(maxByteOut/(materialpoint_sizeResults*pReal))+1     ! slice the output of my process in chunks not exceeding the limit for one output
+-           outputIndex=int([(i-1_pInt)*((maxRealOut)/materialpoint_sizeResults)+1_pInt, &
+-                      min(i*((maxRealOut)/materialpoint_sizeResults),size(materialpoint_results,3))],pLongInt)
+-           call MPI_file_write(fileUnit,reshape(materialpoint_results(:,:,outputIndex(1):outputIndex(2)),&
+-                                       [(outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)]), &
+-                               int((outputIndex(2)-outputIndex(1)+1)*int(materialpoint_sizeResults,pLongInt)),&
+-                               MPI_DOUBLE, MPI_STATUS_IGNORE, ierr)
+-           if(ierr /=0_pInt) call IO_error(894_pInt, ext_msg='MPI_file_write')
+-         enddo
+-         fileOffset = fileOffset + sum(outputSize)                                                  ! forward to current file position
++       if (mod(inc,loadCases(currentLoadCase)%outputFrequency) == 0_pInt) &                         ! at output frequency
+          call CPFEM_results(totalIncsCounter,time)
+-       endif
+        if (              loadCases(currentLoadCase)%restartFrequency > 0_pInt &                     ! writing of restart info requested ...
+            .and. mod(inc,loadCases(currentLoadCase)%restartFrequency) == 0_pInt) then               ! ... and at frequency of writing restart information
+          restartWrite = .true.                                                                      ! set restart parameter for FEsolving
+@@ -633,7 +555,6 @@ program DAMASK_spectral
+    real(convergedCounter, pReal)/&
+    real(notConvergedCounter + convergedCounter,pReal)*100.0_pReal, ' %) increments converged!'
+  flush(6)
+- call MPI_file_close(fileUnit,ierr)
+  close(statUnit)
+ 
+  if (notConvergedCounter > 0_pInt) call quit(2_pInt)                                                ! error if some are not converged
+diff --git a/src/homogenization.f90 b/src/homogenization.f90
+index 06da6ab2..0743d545 100644
+--- a/src/homogenization.f90
++++ b/src/homogenization.f90
+@@ -269,6 +269,7 @@ subroutine homogenization_init
+                            + homogenization_maxNgrains * (1 + crystallite_maxSizePostResults &      ! crystallite size & crystallite results
+                                                         + 1 + constitutive_plasticity_maxSizePostResults &     ! constitutive size & constitutive results
+                                                             + constitutive_source_maxSizePostResults)
++ materialpoint_sizeResults = 0
+  allocate(materialpoint_results(materialpoint_sizeResults,theMesh%elem%nIPs,theMesh%nElems))
+ 
+  write(6,'(/,a)')   ' <<<+-  homogenization init  -+>>>'
+@@ -682,6 +683,7 @@ subroutine materialpoint_postResults
+    i, &                                                                                             !< integration point number
+    e                                                                                                !< element number
+ 
++ return
+  !$OMP PARALLEL DO PRIVATE(myNgrains,myCrystallite,thePos,theSize)
+    elementLooping: do e = FEsolving_execElem(1),FEsolving_execElem(2)
+      myNgrains = homogenization_Ngrains(mesh_element(3,e))
+-- 
+2.21.0
+

processing/post/DADF5_vtk_cells.py

@@ -0,0 +1,92 @@
+#!/usr/bin/env python3
+# -*- coding: UTF-8 no BOM -*-
+
+import os,vtk
+import numpy as np
+import argparse
+import damask
+from vtk.util import numpy_support
+
+scriptName = os.path.splitext(os.path.basename(__file__))[0]
+scriptID   = ' '.join([scriptName,damask.version])
+
+# --------------------------------------------------------------------
+#                                MAIN
+# --------------------------------------------------------------------
+parser = argparse.ArgumentParser()
+
+#ToDo:  We need to decide on a way of handling arguments of variable lentght
+#https://stackoverflow.com/questions/15459997/passing-integer-lists-to-python
+
+#parser.add_argument('--version', action='version', version='%(prog)s {}'.format(scriptID))
+parser.add_argument('filenames', nargs='+',
+                    help='DADF5 files')
+
+options = parser.parse_args()
+
+options.labels = ['Fe','Fp','xi_sl']
+
+# --- loop over input files ------------------------------------------------------------------------
+
+for filename in options.filenames:
+  results = damask.DADF5(filename)
+  
+  if results.structured:                                                                               # for grid solvers use rectilinear grid
+    rGrid = vtk.vtkRectilinearGrid()
+    coordArray = [vtk.vtkDoubleArray(),
+                  vtk.vtkDoubleArray(),
+                  vtk.vtkDoubleArray(),
+                 ]
+
+    rGrid.SetDimensions(*(results.grid+1))
+    for dim in [0,1,2]:
+      for c in np.linspace(0,results.size[dim],1+results.grid[dim]):
+        coordArray[dim].InsertNextValue(c)
+
+    rGrid.SetXCoordinates(coordArray[0])
+    rGrid.SetYCoordinates(coordArray[1])
+    rGrid.SetZCoordinates(coordArray[2])
+
+
+  for i,inc in enumerate(results.increments):
+    print('Output step {}/{}'.format(i+1,len(results.increments)))
+    vtk_data = []
+    results.active['increments'] = [inc]
+    for label in options.labels:
+      for o in results.c_output_types:
+        results.active['c_output_types'] = [o]
+        if o != 'generic':
+          for c in results.constituents:
+            results.active['constituents'] = [c]
+            x = results.get_dataset_location(label)
+            if len(x) == 0:
+              continue
+            array = results.read_dataset(x,0)
+            shape = [array.shape[0],np.product(array.shape[1:])]
+            vtk_data.append(numpy_support.numpy_to_vtk(num_array=array.reshape(shape),deep=True,array_type= vtk.VTK_DOUBLE))
+            vtk_data[-1].SetName('1_'+x[0].split('/',1)[1])
+            rGrid.GetCellData().AddArray(vtk_data[-1])
+        else:
+          results.active['constituents'] = results.constituents
+          x = results.get_dataset_location(label)
+          if len(x) == 0:
+            continue
+          array = results.read_dataset(x,0)
+          shape = [array.shape[0],np.product(array.shape[1:])]
+          vtk_data.append(numpy_support.numpy_to_vtk(num_array=array.reshape(shape),deep=True,array_type= vtk.VTK_DOUBLE))
+          vtk_data[-1].SetName('1_'+x[0].split('/')[1]+'/generic/'+label)
+          rGrid.GetCellData().AddArray(vtk_data[-1])
+          
+    if results.structured:
+      writer = vtk.vtkXMLRectilinearGridWriter()
+
+    writer.SetCompressorTypeToZLib()
+    writer.SetDataModeToBinary()
+    writer.SetFileName(os.path.join(os.path.split(filename)[0],
+                                    os.path.splitext(os.path.split(filename)[1])[0] +
+                                    '_inc{:04d}'.format(i) +                                        # ToDo: adjust to length of increments
+                                    '.' + writer.GetDefaultFileExtension()))
+    if results.structured:
+      writer.SetInputData(rGrid)
+    
+    writer.Write()

python/damask/__init__.py

@@ -14,6 +14,7 @@ from .asciitable  import ASCIItable       # noqa
 from .config      import Material         # noqa
 from .colormaps   import Colormap, Color  # noqa
 from .orientation import Symmetry, Lattice, Rotation, Orientation # noqa
+from .dadf5       import DADF5 # noqa
 
 #from .block       import Block           # only one class
 from .result      import Result           # noqa

python/damask/dadf5.py

@@ -0,0 +1,112 @@
+# -*- coding: UTF-8 no BOM -*-
+import h5py
+import re
+import numpy as np
+
+# ------------------------------------------------------------------
+class DADF5():
+  """Read and write to DADF5 files"""
+  
+# ------------------------------------------------------------------
+  def __init__(self,
+               filename,
+               mode     = 'r',
+              ):
+    
+    if mode not in ['a','r']:
+      print('Invalid file access mode')
+      with h5py.File(filename,mode):
+        pass
+      
+    with h5py.File(filename,'r') as f:
+      
+      if f.attrs['DADF5-major'] != 0 or f.attrs['DADF5-minor'] != 1:
+        raise TypeError('Unsupported DADF5 version {} '.format(f.attrs['DADF5-version']))
+    
+      self.structured = 'grid' in f['mapping'].attrs.keys()
+    
+      if self.structured:
+        self.grid = f['mapping'].attrs['grid']
+        self.size = f['mapping'].attrs['size']
+        
+      r=re.compile('inc[0-9]+')
+      self.increments = [{'inc':  int(u[3:]),
+                          'time': round(f[u].attrs['time/s'],12),
+                          }   for u in f.keys() if r.match(u)]
+      
+      self.constituents    = np.unique(f['mapping/cellResults/constituent']['Name']).tolist()        # ToDo: I am not to happy with the name
+      self.constituents    = [c.decode() for c in self.constituents]
+      
+      self.materialpoints  = np.unique(f['mapping/cellResults/materialpoint']['Name']).tolist()      # ToDo: I am not to happy with the name
+      self.materialpoints  = [m.decode() for m in self.materialpoints]
+      
+      self.Nconstituents   = [i for i in range(np.shape(f['mapping/cellResults/constituent'])[1])]
+      self.Nmaterialpoints = np.shape(f['mapping/cellResults/constituent'])[0]
+      
+      self.c_output_types  = []
+      for c in self.constituents:
+        for o in f['inc{:05}/constituent/{}'.format(self.increments[0]['inc'],c)].keys():
+          self.c_output_types.append(o)
+      self.c_output_types = list(set(self.c_output_types))                                          # make unique
+      
+    self.active= {'increments':     self.increments,
+                  'constituents':   self.constituents,
+                  'materialpoints': self.materialpoints,
+                  'constituent':    self.Nconstituents,
+                  'c_output_types': self.c_output_types}
+
+    self.filename   = filename
+    self.mode       = mode
+    
+  def list_data(self):
+    """Shows information on all datasets in the file"""
+    with h5py.File(self.filename,'r') as f:
+      group_inc = 'inc{:05}'.format(self.active['increments'][0]['inc'])
+      for c in self.active['constituents']:
+        print('\n'+c)
+        group_constituent = group_inc+'/constituent/'+c
+        for t in self.active['c_output_types']:
+          print('  {}'.format(t))
+          group_output_types = group_constituent+'/'+t
+          try:
+            for x in f[group_output_types].keys():
+              print('    {} ({})'.format(x,f[group_output_types+'/'+x].attrs['Description'].decode()))
+          except:
+            pass
+    
+
+  def get_dataset_location(self,label):
+    """Returns the location of all active datasets with given label"""
+    path = []
+    with h5py.File(self.filename,'r') as f:
+      for i in self.active['increments']:
+        group_inc = 'inc{:05}'.format(i['inc'])
+        for c in self.active['constituents']:
+          group_constituent = group_inc+'/constituent/'+c
+          for t in self.active['c_output_types']:
+            try:
+              f[group_constituent+'/'+t+'/'+label]
+              path.append(group_constituent+'/'+t+'/'+label)
+            except:
+              pass
+    return path
+    
+    
+  def read_dataset(self,path,c):
+    """
+    Dataset for all points/cells
+    
+    If more than one path is given, the dataset is composed of the individual contributions
+    """
+    with h5py.File(self.filename,'r') as f:
+      shape = (self.Nmaterialpoints,) + np.shape(f[path[0]])[1:]
+      dataset = np.full(shape,np.nan)
+      for pa in path:
+        label   = pa.split('/')[2]
+        p = np.where(f['mapping/cellResults/constituent'][:,c]['Name'] == str.encode(label))[0]
+        u = (f['mapping/cellResults/constituent'][p,c]['Position'])
+        dataset[p,:] = f[pa][u,:]                                                    
+    
+    return dataset
+        
+      

src/HDF5_utilities.f90

@@ -70,6 +70,8 @@ module HDF5_utilities
     module procedure HDF5_addAttribute_str
     module procedure HDF5_addAttribute_int
     module procedure HDF5_addAttribute_real
+    module procedure HDF5_addAttribute_int_array
+    module procedure HDF5_addAttribute_real_array
   end interface HDF5_addAttribute
  
  
@@ -270,6 +272,7 @@ logical function HDF5_objectExists(loc_id,path)
 
   integer(HID_T),   intent(in)            :: loc_id
   character(len=*), intent(in), optional  :: path
+  
   integer            :: hdferr
   character(len=256) :: p
   
@@ -298,6 +301,7 @@ subroutine HDF5_addAttribute_str(loc_id,attrLabel,attrValue,path)
   integer(HID_T),   intent(in)           :: loc_id
   character(len=*), intent(in)           :: attrLabel, attrValue
   character(len=*), intent(in), optional :: path
+  
   integer            :: hdferr
   integer(HID_T)     :: attr_id, space_id, type_id
   logical            :: attrExists
@@ -344,8 +348,9 @@ subroutine HDF5_addAttribute_int(loc_id,attrLabel,attrValue,path)
   character(len=*), intent(in)            :: attrLabel
   integer(pInt),    intent(in)            :: attrValue
   character(len=*), intent(in), optional  :: path
+  
   integer            :: hdferr
-  integer(HID_T)                :: attr_id, space_id, type_id
+  integer(HID_T)     :: attr_id, space_id
   logical            :: attrExists
   character(len=256) :: p
   
@@ -356,27 +361,21 @@ subroutine HDF5_addAttribute_int(loc_id,attrLabel,attrValue,path)
   endif
  
   call h5screate_f(H5S_SCALAR_F,space_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5screate_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int: h5screate_f')
-  call h5tcopy_f(H5T_NATIVE_INTEGER, type_id, hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5tcopy_f')
-  call h5tset_size_f(type_id, 1_HSIZE_T, hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5tset_size_f')
   call h5aexists_by_name_f(loc_id,trim(p),attrLabel,attrExists,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5aexists_by_name_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int: h5aexists_by_name_f')
   if (attrExists) then
     call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
-    if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5adelete_by_name_f')
+    if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int: h5adelete_by_name_f')
   endif
-  call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),type_id,space_id,attr_id,hdferr)
+  call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),H5T_NATIVE_INTEGER,space_id,attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5acreate_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int: h5acreate_f')
-  call h5awrite_f(attr_id, type_id, attrValue, int([1],HSIZE_T), hdferr)
+  call h5awrite_f(attr_id, H5T_NATIVE_INTEGER, attrValue, int([1],HSIZE_T), hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5awrite_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int: h5awrite_f')
   call h5aclose_f(attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5aclose_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int: h5tclose_f')
-  call h5tclose_f(type_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5tclose_f')
   call h5sclose_f(space_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pInt: h5sclose_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int: h5sclose_f')
 
 end subroutine HDF5_addAttribute_int
 
@@ -390,8 +389,9 @@ subroutine HDF5_addAttribute_real(loc_id,attrLabel,attrValue,path)
   character(len=*), intent(in)           :: attrLabel
   real(pReal),      intent(in)           :: attrValue
   character(len=*), intent(in), optional :: path
+  
   integer            :: hdferr
-  integer(HID_T)                :: attr_id, space_id, type_id
+  integer(HID_T)     :: attr_id, space_id
   logical            :: attrExists
   character(len=256) :: p
   
@@ -402,31 +402,113 @@ subroutine HDF5_addAttribute_real(loc_id,attrLabel,attrValue,path)
   endif
  
   call h5screate_f(H5S_SCALAR_F,space_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5screate_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_real: h5screate_f')
-  call h5tcopy_f(H5T_NATIVE_DOUBLE, type_id, hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5tcopy_f')
-  call h5tset_size_f(type_id, 8_HSIZE_T, hdferr)                                                     ! ToDo
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5tset_size_f')
   call h5aexists_by_name_f(loc_id,trim(p),attrLabel,attrExists,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5aexists_by_name_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_real: h5aexists_by_name_f')
   if (attrExists) then
     call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
-    if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5adelete_by_name_f')
+    if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_real: h5adelete_by_name_f')
   endif
-  call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),type_id,space_id,attr_id,hdferr)
+  call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),H5T_NATIVE_DOUBLE,space_id,attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5acreate_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_real: h5acreate_f')
-  call h5awrite_f(attr_id, type_id, attrValue, int([1],HSIZE_T), hdferr)
+  call h5awrite_f(attr_id, H5T_NATIVE_DOUBLE, attrValue, int([1],HSIZE_T), hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5awrite_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_real: h5awrite_f')
   call h5aclose_f(attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5aclose_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_real: h5tclose_f')
-  call h5tclose_f(type_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5tclose_f')
   call h5sclose_f(space_id,hdferr)
-  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_pReal: h5sclose_f')
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_real: h5sclose_f')
 
 end subroutine HDF5_addAttribute_real
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief adds a integer attribute to the path given relative to the location
+!--------------------------------------------------------------------------------------------------
+subroutine HDF5_addAttribute_int_array(loc_id,attrLabel,attrValue,path)
+
+  integer(HID_T),   intent(in)               :: loc_id
+  character(len=*), intent(in)               :: attrLabel
+  integer(pInt),    intent(in), dimension(:) :: attrValue
+  character(len=*), intent(in), optional     :: path
+  
+  integer                       :: hdferr
+  integer(HID_T)                :: attr_id, space_id
+  integer(HSIZE_T),dimension(1) :: array_size
+  logical                       :: attrExists
+  character(len=256)            :: p
+  
+  if (present(path)) then
+    p = trim(path)
+  else
+    p = '.'
+  endif
+  
+  array_size = size(attrValue,kind=HSIZE_T)
+ 
+  call h5screate_simple_f(1, array_size, space_id, hdferr, array_size)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5screate_f')
+  call h5aexists_by_name_f(loc_id,trim(p),attrLabel,attrExists,hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5aexists_by_name_f')
+  if (attrExists) then
+    call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
+    if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5adelete_by_name_f')
+  endif
+  call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),H5T_NATIVE_INTEGER,space_id,attr_id,hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5acreate_f')
+  call h5awrite_f(attr_id, H5T_NATIVE_INTEGER, attrValue, array_size, hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5awrite_f')
+  call h5aclose_f(attr_id,hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5tclose_f')
+  call h5sclose_f(space_id,hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5sclose_f')
+
+end subroutine HDF5_addAttribute_int_array
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief adds a real attribute to the path given relative to the location
+!--------------------------------------------------------------------------------------------------
+subroutine HDF5_addAttribute_real_array(loc_id,attrLabel,attrValue,path)
+
+  integer(HID_T),   intent(in)               :: loc_id
+  character(len=*), intent(in)               :: attrLabel
+  real(pReal),      intent(in), dimension(:) :: attrValue
+  character(len=*), intent(in), optional     :: path
+  
+  integer                       :: hdferr
+  integer(HID_T)                :: attr_id, space_id
+  integer(HSIZE_T),dimension(1) :: array_size
+  logical                       :: attrExists
+  character(len=256)            :: p
+  
+  if (present(path)) then
+    p = trim(path)
+  else
+    p = '.'
+  endif
+  
+  array_size = size(attrValue,kind=HSIZE_T)
+ 
+  call h5screate_simple_f(1, array_size, space_id, hdferr, array_size)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5screate_f')
+  call h5aexists_by_name_f(loc_id,trim(p),attrLabel,attrExists,hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5aexists_by_name_f')
+  if (attrExists) then
+    call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
+    if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5adelete_by_name_f')
+  endif
+  call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),H5T_NATIVE_DOUBLE,space_id,attr_id,hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5acreate_f')
+  call h5awrite_f(attr_id, H5T_NATIVE_DOUBLE, attrValue, array_size, hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5awrite_f')
+  call h5aclose_f(attr_id,hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5tclose_f')
+  call h5sclose_f(space_id,hdferr)
+  if (hdferr < 0) call IO_error(1_pInt,ext_msg='HDF5_addAttribute_int_array: h5sclose_f')
+
+end subroutine HDF5_addAttribute_real_array
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief set link to object in results file
 !--------------------------------------------------------------------------------------------------

src/constitutive.f90

@@ -1108,13 +1108,11 @@ subroutine constitutive_results
   integer :: p
   character(len=256) :: group
                                              
-  call HDF5_closeGroup(results_addGroup('current/constitutive'))   
-                                             
   do p=1,size(config_name_phase)
-    group = trim('current/constitutive')//'/'//trim(config_name_phase(p))
+    group = trim('current/constituent')//'/'//trim(config_name_phase(p))
     call HDF5_closeGroup(results_addGroup(group))
     
-    group = trim(group)//'/'//'plastic'
+    group = trim(group)//'/plastic'
     
     call HDF5_closeGroup(results_addGroup(group))  
     select case(material_phase_plasticity_type(p))

src/crystallite.f90

@@ -1077,7 +1077,7 @@ end function crystallite_postResults
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief writes constitutive results to HDF5 output file
+!> @brief writes crystallite results to HDF5 output file
 !--------------------------------------------------------------------------------------------------
 subroutine crystallite_results
 #if defined(PETSc) || defined(DAMASK_HDF5)
@@ -1097,11 +1097,11 @@ subroutine crystallite_results
   type(rotation), allocatable, dimension(:)     :: selected_rotations
   character(len=256) :: group,lattice_label
                                              
-  call HDF5_closeGroup(results_addGroup('current/constituent'))   
-                                             
   do p=1,size(config_name_phase)
-    group = trim('current/constituent')//'/'//trim(config_name_phase(p))
+    group = trim('current/constituent')//'/'//trim(config_name_phase(p))//'/generic'
+    
     call HDF5_closeGroup(results_addGroup(group))  
+
     do o = 1, size(output_constituent(p)%label)
       select case (output_constituent(p)%label(o))
         case('f')

src/grid/DAMASK_grid.f90

@@ -358,6 +358,11 @@ program DAMASK_spectral
  enddo
  close(fileUnit)
 
+ call results_openJobFile
+ call results_addAttribute('grid',grid,'mapping')
+ call results_addAttribute('size',geomSize,'mapping')
+ call results_closeJobFile
+
 !--------------------------------------------------------------------------------------------------
 ! doing initialization depending on active solvers
  call Utilities_init()

src/results.f90

@@ -28,6 +28,17 @@ module results
     
   end interface results_writeDataset
   
+  interface results_addAttribute
+  
+    module procedure results_addAttribute_real
+    module procedure results_addAttribute_int
+    module procedure results_addAttribute_str
+    
+    module procedure results_addAttribute_int_array
+    module procedure results_addAttribute_real_array
+    
+  end interface results_addAttribute
+
   public :: &
     results_init, &
     results_openJobFile, &
@@ -105,6 +116,9 @@ subroutine results_addIncrement(inc,time)
   call results_setLink(trim('inc'//trim(adjustl(incChar))),'current')
   call HDF5_addAttribute(resultsFile,'time/s',time,trim('inc'//trim(adjustl(incChar))))
   
+  call HDF5_closeGroup(results_addGroup('current/constituent'))
+  call HDF5_closeGroup(results_addGroup('current/materialpoint'))
+
 end subroutine results_addIncrement
 
 !--------------------------------------------------------------------------------------------------
@@ -144,15 +158,67 @@ end subroutine results_setLink
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief adds an attribute to an object
+!> @brief adds a string attribute to an object in the results file
 !--------------------------------------------------------------------------------------------------
-subroutine results_addAttribute(attrLabel,attrValue,path)
+subroutine results_addAttribute_str(attrLabel,attrValue,path)
 
   character(len=*), intent(in) :: attrLabel, attrValue, path
 
-  call HDF5_addAttribute_str(resultsFile,attrLabel, attrValue, path)
+  call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
 
-end subroutine results_addAttribute
+end subroutine results_addAttribute_str
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief adds an integer attribute an object in the results file
+!--------------------------------------------------------------------------------------------------
+subroutine results_addAttribute_int(attrLabel,attrValue,path)
+
+  character(len=*), intent(in) :: attrLabel, path
+  integer,          intent(in) :: attrValue
+
+  call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
+
+end subroutine results_addAttribute_int
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief adds a real attribute an object in the results file
+!--------------------------------------------------------------------------------------------------
+subroutine results_addAttribute_real(attrLabel,attrValue,path)
+
+  character(len=*), intent(in) :: attrLabel, path
+  real(pReal),      intent(in) :: attrValue
+
+  call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
+
+end subroutine results_addAttribute_real
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief adds an integer array attribute an object in the results file
+!--------------------------------------------------------------------------------------------------
+subroutine results_addAttribute_int_array(attrLabel,attrValue,path)
+
+  character(len=*), intent(in)               :: attrLabel, path
+  integer,          intent(in), dimension(:) :: attrValue
+
+  call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
+
+end subroutine results_addAttribute_int_array
+
+
+!--------------------------------------------------------------------------------------------------
+!> @brief adds a real array attribute an object in the results file
+!--------------------------------------------------------------------------------------------------
+subroutine results_addAttribute_real_array(attrLabel,attrValue,path)
+
+  character(len=*), intent(in)               :: attrLabel, path
+  real(pReal),      intent(in), dimension(:) :: attrValue
+
+  call HDF5_addAttribute(resultsFile,attrLabel, attrValue, path)
+
+end subroutine results_addAttribute_real_array
 
 
 !--------------------------------------------------------------------------------------------------
@@ -190,6 +256,8 @@ subroutine results_writeScalarDataset_real(group,dataset,label,description,SIuni
     call HDF5_addAttribute(groupHandle,'Description',description,label)
   if (HDF5_objectExists(groupHandle,label) .and. present(SIunit)) &
     call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
+  if (HDF5_objectExists(groupHandle,label)) &
+    call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
   call HDF5_closeGroup(groupHandle)
 
 end subroutine results_writeScalarDataset_real
@@ -215,6 +283,8 @@ subroutine results_writeVectorDataset_real(group,dataset,label,description,SIuni
     call HDF5_addAttribute(groupHandle,'Description',description,label)
   if (HDF5_objectExists(groupHandle,label) .and. present(SIunit)) &
     call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
+  if (HDF5_objectExists(groupHandle,label)) &
+    call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
   call HDF5_closeGroup(groupHandle)
 
 end subroutine results_writeVectorDataset_real
@@ -241,6 +311,8 @@ subroutine results_writeTensorDataset_real(group,dataset,label,description,SIuni
     call HDF5_addAttribute(groupHandle,'Description',description,label)
   if (HDF5_objectExists(groupHandle,label) .and. present(SIunit)) &
     call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
+  if (HDF5_objectExists(groupHandle,label)) &
+    call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
   call HDF5_closeGroup(groupHandle)
 
 end subroutine results_writeTensorDataset_real
@@ -267,6 +339,8 @@ subroutine results_writeVectorDataset_int(group,dataset,label,description,SIunit
     call HDF5_addAttribute(groupHandle,'Description',description,label)
   if (HDF5_objectExists(groupHandle,label) .and. present(SIunit)) &
     call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
+  if (HDF5_objectExists(groupHandle,label)) &
+    call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
   call HDF5_closeGroup(groupHandle)
 
 end subroutine results_writeVectorDataset_int
@@ -293,6 +367,8 @@ subroutine results_writeTensorDataset_int(group,dataset,label,description,SIunit
     call HDF5_addAttribute(groupHandle,'Description',description,label)
   if (HDF5_objectExists(groupHandle,label) .and. present(SIunit)) &
     call HDF5_addAttribute(groupHandle,'Unit',SIunit,label)
+  if (HDF5_objectExists(groupHandle,label)) &
+    call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
   call HDF5_closeGroup(groupHandle)
 
 end subroutine results_writeTensorDataset_int
@@ -321,6 +397,8 @@ subroutine results_writeScalarDataset_rotation(group,dataset,label,description,l
     call HDF5_addAttribute(groupHandle,'Description',description,label)
   if (HDF5_objectExists(groupHandle,label) .and. present(lattice_structure)) &
     call HDF5_addAttribute(groupHandle,'Lattice',lattice_structure,label)
+  if (HDF5_objectExists(groupHandle,label)) &
+    call HDF5_addAttribute(groupHandle,'Creator','DAMASK '//DAMASKVERSION,label)
   call HDF5_closeGroup(groupHandle)
 
 end subroutine results_writeScalarDataset_rotation
@@ -432,7 +510,7 @@ subroutine results_mapping_constituent(phaseAt,memberAt,label)
 !---------------------------------------------------------------------------------------------------
 ! renumber member from my process to all processes
   do i = 1, size(label)
-    where(phaseAt_perIP == i) memberAt_total = memberAt + sum(memberOffset(i,0:worldrank-1))
+    where(phaseAt_perIP == i) memberAt_total = memberAt + sum(memberOffset(i,0:worldrank-1)) -1     ! convert to 0-based
   enddo
 
 !--------------------------------------------------------------------------------------------------
@@ -570,7 +648,7 @@ subroutine results_mapping_materialpoint(homogenizationAt,memberAt,label)
 !---------------------------------------------------------------------------------------------------
 ! renumber member from my process to all processes
   do i = 1, size(label)
-    where(homogenizationAt_perIP == i) memberAt_total = memberAt + sum(memberOffset(i,0:worldrank-1))
+    where(homogenizationAt_perIP == i) memberAt_total = memberAt + sum(memberOffset(i,0:worldrank-1)) - 1  ! convert to 0-based
   enddo
 
 !--------------------------------------------------------------------------------------------------