Merge branch 'development' into allclose-rotation-orientation

.gitattributes

@@ -9,10 +9,11 @@
 *.hdf5 binary
 *.pdf binary
 *.dream3d binary
+*.pbz2 binary
 
 # ignore files from MSC.Marc in language statistics
 installation/mods_MarcMentat/20*/*  linguist-vendored
-src/marc/include/*                  linguist-vendored
+src/Marc/include/*                  linguist-vendored
 
 # ignore reference files for tests in language statistics
 python/tests/reference/*       linguist-vendored

PRIVATE

@@ -1 +1 @@
-Subproject commit f1ac733d5eb90de1cdcaf79a261157c9034f8136
+Subproject commit 1298124143e7e2901d0b9c2e79ab6388cb78a1e3

VERSION

@@ -1 +1 @@
-v3.0.0-alpha2-753-g565dab120
+v3.0.0-alpha2-829-g73b07eda4

python/damask/_configmaterial.py

@@ -1,5 +1,3 @@
-import os
-
 import numpy as np
 import h5py
 
@@ -159,18 +157,18 @@ class ConfigMaterial(Config):
         f = h5py.File(fname,'r')
 
         if grain_data is None:
-            phase = f[os.path.join(b,c,phases)][()].flatten()
+            phase = f['/'.join([b,c,phases])][()].flatten()
-            O = Rotation.from_Euler_angles(f[os.path.join(b,c,Euler_angles)]).as_quaternion().reshape(-1,4) # noqa
+            O = Rotation.from_Euler_angles(f['/'.join([b,c,Euler_angles])]).as_quaternion().reshape(-1,4) # noqa
             _,idx = np.unique(np.hstack([O,phase.reshape(-1,1)]),return_index=True,axis=0)
             idx = np.sort(idx)
         else:
-            phase = f[os.path.join(b,grain_data,phases)][()]
+            phase = f['/'.join([b,grain_data,phases])][()]
-            O = Rotation.from_Euler_angles(f[os.path.join(b,grain_data,Euler_angles)]).as_quaternion() # noqa
+            O = Rotation.from_Euler_angles(f['/'.join([b,grain_data,Euler_angles])]).as_quaternion() # noqa
             idx = np.arange(phase.size)
 
         if cell_ensemble_data is not None and phase_names is not None:
             try:
-                names = np.array([s.decode() for s in f[os.path.join(b,cell_ensemble_data,phase_names)]])
+                names = np.array([s.decode() for s in f['/'.join([b,cell_ensemble_data,phase_names])]])
                 phase = names[phase]
             except KeyError:
                 pass

python/damask/_grid.py

@@ -69,9 +69,9 @@ class Grid:
     copy = __copy__
 
 
-    def diff(self,other):
+    def __eq__(self,other):
         """
-        Report property differences of self relative to other.
+        Test equality of other.
 
         Parameters
         ----------
@@ -79,28 +79,10 @@ class Grid:
             Grid to compare self against.
 
         """
-        message = []
+        return (np.allclose(other.size,self.size)
-        if np.any(other.cells != self.cells):
+            and np.allclose(other.origin,self.origin)
-            message.append(util.deemph(f'cells    a b c:     {util.srepr(other.cells," x ")}'))
+            and np.all(other.cells == self.cells)
-            message.append(util.emph(  f'cells    a b c:     {util.srepr( self.cells," x ")}'))
+            and np.all(other.material == self.material))
-
-        if not np.allclose(other.size,self.size):
-            message.append(util.deemph(f'size     x y z:     {util.srepr(other.size," x ")}'))
-            message.append(util.emph(  f'size     x y z:     {util.srepr( self.size," x ")}'))
-
-        if not np.allclose(other.origin,self.origin):
-            message.append(util.deemph(f'origin   x y z:     {util.srepr(other.origin,"   ")}'))
-            message.append(util.emph(  f'origin   x y z:     {util.srepr( self.origin,"   ")}'))
-
-        if other.N_materials != self.N_materials:
-            message.append(util.deemph(f'# materials:        {other.N_materials}'))
-            message.append(util.emph(  f'# materials:        { self.N_materials}'))
-
-        if np.nanmax(other.material) != np.nanmax(self.material):
-            message.append(util.deemph(f'max material:       {np.nanmax(other.material)}'))
-            message.append(util.emph(  f'max material:       {np.nanmax( self.material)}'))
-
-        return util.return_message(message)
 
 
     @property
@@ -270,7 +252,7 @@ class Grid:
         """
         Load DREAM.3D (HDF5) file.
 
-        Data in DREAM.3D files can be stored per cell ('CellData') and/or 
+        Data in DREAM.3D files can be stored per cell ('CellData') and/or
         per grain ('Grain Data'). Per default, cell-wise data is assumed.
 
         damask.ConfigMaterial.load_DREAM3D gives the corresponding material definition.
@@ -305,18 +287,18 @@ class Grid:
         c = util.DREAM3D_cell_data_group(fname) if cell_data  is None else cell_data
         f = h5py.File(fname, 'r')
 
-        cells  = f[os.path.join(b,'_SIMPL_GEOMETRY','DIMENSIONS')][()]
+        cells  = f['/'.join([b,'_SIMPL_GEOMETRY','DIMENSIONS'])][()]
-        size   = f[os.path.join(b,'_SIMPL_GEOMETRY','SPACING')] * cells
+        size   = f['/'.join([b,'_SIMPL_GEOMETRY','SPACING'])] * cells
-        origin = f[os.path.join(b,'_SIMPL_GEOMETRY','ORIGIN')][()]
+        origin = f['/'.join([b,'_SIMPL_GEOMETRY','ORIGIN'])][()]
 
         if feature_IDs is None:
-            phase = f[os.path.join(b,c,phases)][()].reshape(-1,1)
+            phase = f['/'.join([b,c,phases])][()].reshape(-1,1)
-            O = Rotation.from_Euler_angles(f[os.path.join(b,c,Euler_angles)]).as_quaternion().reshape(-1,4) # noqa
+            O = Rotation.from_Euler_angles(f['/'.join([b,c,Euler_angles])]).as_quaternion().reshape(-1,4) # noqa
             unique,unique_inverse = np.unique(np.hstack([O,phase]),return_inverse=True,axis=0)
             ma = np.arange(cells.prod()) if len(unique) == cells.prod() else \
                  np.arange(unique.size)[np.argsort(pd.unique(unique_inverse))][unique_inverse]
         else:
-            ma = f[os.path.join(b,c,feature_IDs)][()].flatten()
+            ma = f['/'.join([b,c,feature_IDs])][()].flatten()
 
         return Grid(ma.reshape(cells,order='F'),size,origin,util.execution_stamp('Grid','load_DREAM3D'))
 

python/damask/_table.py

@@ -230,7 +230,6 @@ class Table:
             f = fname
             f.seek(0)
 
-        f.seek(0)
         comments = []
         line = f.readline().strip()
         while line.startswith('#'):
@@ -515,7 +514,7 @@ class Table:
 
         """
         if set(self.shapes) & set(other.shapes) or self.data.shape[0] != other.data.shape[0]:
-            raise KeyError('Dublicated keys or row count mismatch')
+            raise KeyError('Duplicated keys or row count mismatch')
         else:
             dup = self.copy()
             dup.data = dup.data.join(other.data)

python/damask/_vtk.py

@@ -2,8 +2,8 @@ import os
 import multiprocessing as mp
 from pathlib import Path
 
-import pandas as pd
 import numpy as np
+import numpy.ma as ma
 import vtk
 from vtk.util.numpy_support import numpy_to_vtk            as np_to_vtk
 from vtk.util.numpy_support import numpy_to_vtkIdTypeArray as np_to_vtkIdTypeArray
@@ -224,14 +224,14 @@ class VTK:
 
 
     # Check https://blog.kitware.com/ghost-and-blanking-visibility-changes/ for missing data
-    # Needs support for pd.DataFrame and/or table
+    # Needs support for damask.Table
     def add(self,data,label=None):
         """
         Add data to either cells or points.
 
         Parameters
         ----------
-        data : numpy.ndarray
+        data : numpy.ndarray or numpy.ma.MaskedArray
             Data to add. First dimension needs to match either
             number of cells or number of points.
         label : str
@@ -246,8 +246,10 @@ class VTK:
                 raise ValueError('No label defined for numpy.ndarray')
 
             N_data = data.shape[0]
-            d = np_to_vtk((data.astype(np.single) if data.dtype in [np.double, np.longdouble] else
+            data_ = np.where(data.mask,data.fill_value,data) if isinstance(data,ma.MaskedArray) else\
-                           data).reshape(N_data,-1),deep=True)                                      # avoid large files
+                    data
+            d = np_to_vtk((data_.astype(np.single) if data_.dtype in [np.double, np.longdouble] else
+                           data_).reshape(N_data,-1),deep=True)                                      # avoid large files
             d.SetName(label)
 
             if   N_data == N_points:
@@ -256,8 +258,6 @@ class VTK:
                 self.vtk_data.GetCellData().AddArray(d)
             else:
                 raise ValueError(f'Cell / point count ({N_cells} / {N_points}) differs from data ({N_data}).')
-        elif isinstance(data,pd.DataFrame):
-            raise NotImplementedError('pd.DataFrame')
         elif isinstance(data,Table):
             raise NotImplementedError('damask.Table')
         else:

python/damask/util.py

@@ -17,15 +17,16 @@ __all__=[
          'srepr',
          'emph','deemph','warn','strikeout',
          'execute',
+         'natural_sort',
          'show_progress',
          'scale_to_coprime',
          'project_stereographic',
          'hybrid_IA',
-         'return_message',
          'execution_stamp',
          'shapeshifter', 'shapeblender',
          'extend_docstring', 'extended_docstring',
-         'DREAM3D_base_group', 'DREAM3D_cell_data_group'
+         'DREAM3D_base_group', 'DREAM3D_cell_data_group',
+         'dict_prune', 'dict_flatten'
         ]
 
 # https://svn.blender.org/svnroot/bf-blender/trunk/blender/build_files/scons/tools/bcolors.py
@@ -58,11 +59,12 @@ def srepr(arg,glue = '\n'):
         Glue used for joining operation. Defaults to \n.
 
     """
-    if (not hasattr(arg, "strip") and
+    if (not hasattr(arg, 'strip') and
-           (hasattr(arg, "__getitem__") or
+           (hasattr(arg, '__getitem__') or
-            hasattr(arg, "__iter__"))):
+            hasattr(arg, '__iter__'))):
         return glue.join(str(x) for x in arg)
-    return arg if isinstance(arg,str) else repr(arg)
+    else:
+       return arg if isinstance(arg,str) else repr(arg)
 
 
 def emph(what):
@@ -112,6 +114,11 @@ def execute(cmd,wd='./',env=None):
     return process.stdout, process.stderr
 
 
+def natural_sort(key):
+    convert = lambda text: int(text) if text.isdigit() else text
+    return [ convert(c) for c in re.split('([0-9]+)', key) ]
+
+
 def show_progress(iterable,N_iter=None,prefix='',bar_length=50):
     """
     Decorate a loop with a status bar.
@@ -130,11 +137,15 @@ def show_progress(iterable,N_iter=None,prefix='',bar_length=50):
         Character length of bar. Defaults to 50.
 
     """
-    status = _ProgressBar(N_iter if N_iter else len(iterable),prefix,bar_length)
+    if N_iter == 1 or (hasattr(iterable,'__len__') and len(iterable) == 1):
+        for item in iterable:
+            yield item
+    else:
+        status = _ProgressBar(N_iter if N_iter is not None else len(iterable),prefix,bar_length)
 
-    for i,item in enumerate(iterable):
+        for i,item in enumerate(iterable):
-        yield item
+            yield item
-        status.update(i)
+            status.update(i)
 
 
 def scale_to_coprime(v):
@@ -388,7 +399,7 @@ def DREAM3D_cell_data_group(fname):
     """
     base_group = DREAM3D_base_group(fname)
     with h5py.File(fname,'r') as f:
-        cells = tuple(f[os.path.join(base_group,'_SIMPL_GEOMETRY','DIMENSIONS')][()][::-1])
+        cells = tuple(f['/'.join([base_group,'_SIMPL_GEOMETRY','DIMENSIONS'])][()][::-1])
         cell_data_group = f[base_group].visititems(lambda path,obj: path.split('/')[0] \
                                                    if isinstance(obj,h5py._hl.dataset.Dataset) and np.shape(obj)[:-1] == cells \
                                                    else None)
@@ -399,29 +410,59 @@ def DREAM3D_cell_data_group(fname):
     return cell_data_group
 
 
+def dict_prune(d):
+    """
+    Recursively remove empty dictionaries.
+
+    Parameters
+    ----------
+    d : dict
+        Dictionary to prune.
+
+    Returns
+    -------
+    pruned : dict
+        Pruned dictionary.
+
+    """
+    # https://stackoverflow.com/questions/48151953
+    new = {}
+    for k,v in d.items():
+        if isinstance(v, dict):
+            v = dict_prune(v)
+        if not isinstance(v,dict) or v != {}:
+            new[k] = v
+    return new
+
+
+def dict_flatten(d):
+    """
+    Recursively remove keys of single-entry dictionaries.
+
+    Parameters
+    ----------
+    d : dict
+        Dictionary to flatten.
+
+    Returns
+    -------
+    flattened : dict
+        Flattened dictionary.
+
+    """
+    if isinstance(d,dict) and len(d) == 1:
+        entry = d[list(d.keys())[0]]
+        new = dict_flatten(entry.copy()) if isinstance(entry,dict) else entry
+    else:
+        new = {k: (dict_flatten(v) if isinstance(v, dict) else v) for k,v in d.items()}
+
+    return new
+
+
+
 ####################################################################################################
 # Classes
 ####################################################################################################
-class return_message:
-    """Object with formatted return message."""
-
-    def __init__(self,message):
-        """
-        Set return message.
-
-        Parameters
-        ----------
-        message : str or list of str
-            message for output to screen
-
-        """
-        self.message = message
-
-    def __repr__(self):
-        """Return message suitable for interactive shells."""
-        return srepr(self.message)
-
-
 class _ProgressBar:
     """
     Report progress of an interation as a status bar.

python/tests/reference/Result/4grains2x4x3.material.yaml

@@ -0,0 +1,678 @@
+material:
+  - constituents:
+      - phase: A
+        O: [0.44698096036898677, -0.035696623617731814, 0.050331402131209624, -0.8924127532086364]
+        v: 0.125
+      - phase: A
+        O: [0.6226205515354057, 0.4257792272120092, -0.6365250917893261, 0.16090837766592916]
+        v: 0.125
+      - phase: A
+        O: [0.4319357791504236, 0.5804552577310466, 0.4870786336250474, 0.48913963356904305]
+        v: 0.125
+      - phase: A
+        O: [0.6712122425649047, -0.5315470950319967, 0.11982471915778993, -0.5025672570639611]
+        v: 0.125
+      - phase: A
+        O: [0.03979536866120591, -0.01919843067074171, -0.5618628311727827, 0.8260495795286167]
+        v: 0.125
+      - phase: A
+        O: [0.6951890945163803, -0.46325436790720337, 0.03393768848173515, -0.5485943371753935]
+        v: 0.125
+      - phase: A
+        O: [0.3489469292795834, -0.5959323325634578, -0.6067706771532161, 0.3936115355256417]
+        v: 0.125
+      - phase: A
+        O: [0.39500485674202723, -0.07573446369604235, -0.015761384830863343, -0.9154163167144754]
+        v: 0.125
+    homogenization: RGC
+  - constituents:
+      - phase: B
+        O: [0.9221278604171202, 0.32701451341562027, 0.15952215192749652, -0.1315081750406033]
+        v: 0.125
+      - phase: B
+        O: [0.8117843306311869, 0.4102779561929707, -0.18584663447455768, 0.37167085930736465]
+        v: 0.125
+      - phase: B
+        O: [0.6548302235705483, 0.6510678661349768, -0.3832730015357094, 0.02024396894884073]
+        v: 0.125
+      - phase: B
+        O: [0.04255709858343937, -0.3005730931619659, -0.3060125731417352, -0.9023308783957146]
+        v: 0.125
+      - phase: B
+        O: [0.6960740097259569, 0.16329320418261428, 0.6991228405747408, 0.006599715032396515]
+        v: 0.125
+      - phase: B
+        O: [0.48818278044780217, -0.664294296073913, 0.2679908412891581, 0.4985695238008905]
+        v: 0.125
+      - phase: B
+        O: [0.545426202615872, 0.179298582176746, -0.7847831868864313, -0.23340442478628137]
+        v: 0.125
+      - phase: B
+        O: [0.8566603715426528, 0.26967937521434965, -0.03159131558814077, 0.43864339866435076]
+        v: 0.125
+    homogenization: RGC
+  - constituents:
+      - phase: C
+        O: [0.140304599816322, -0.017971728003341014, -0.9895572782263894, 0.027713342853867628]
+        v: 0.125
+      - phase: C
+        O: [0.8096406385129331, 0.2395956967578664, -0.25531574170054405, -0.47105181307727034]
+        v: 0.125
+      - phase: C
+        O: [0.15570676199790476, -0.7501738841096782, 0.2328253832435299, -0.5989882209070811]
+        v: 0.125
+      - phase: C
+        O: [0.4595649941522109, 0.3331746723324176, 0.23957383093695328, 0.7876541331042811]
+        v: 0.125
+      - phase: C
+        O: [0.2969510261483044, 0.0027640644222379847, -0.8133130954773664, 0.5003341450894221]
+        v: 0.125
+      - phase: C
+        O: [0.114170281047612, -0.9068850613039258, 0.3701597984948465, -0.16585040273553361]
+        v: 0.125
+      - phase: C
+        O: [0.29658840046433166, -0.5331902828876833, 0.7365409179409275, 0.2919776004129383]
+        v: 0.125
+      - phase: C
+        O: [0.931315147629592, -0.2017743466108175, 0.30303719188324046, 0.010376376100021569]
+        v: 0.125
+    homogenization: RGC
+  - constituents:
+      - phase: A
+        O: [0.20901169650798976, 0.5778057521557359, -0.3628020593274987, 0.7005920990464581]
+        v: 0.125
+      - phase: B
+        O: [0.6025573623737024, 0.7345291803280383, 0.3086529661391562, 0.04609614722911203]
+        v: 0.125
+      - phase: C
+        O: [0.6402291970447783, -0.5402560454335561, -0.5285008279381848, -0.13753856002062462]
+        v: 0.125
+      - phase: A
+        O: [0.12506307996119548, 0.5336909245447153, 0.8344001590799459, 0.05752910234470594]
+        v: 0.125
+      - phase: B
+        O: [0.5504712846116686, -0.6241210958640075, 0.42061504390637533, 0.3612993320712448]
+        v: 0.125
+      - phase: C
+        O: [0.3135636745691277, 0.6574027353927014, 0.6044800436379738, -0.32265049563317466]
+        v: 0.125
+      - phase: A
+        O: [0.1619452502554878, -0.4269267792831907, -0.8080415555188633, 0.3722581169097929]
+        v: 0.125
+      - phase: A
+        O: [0.17044595054343245, 0.8646695166660998, -0.30004868613437863, -0.365055599656809]
+        v: 0.125
+    homogenization: RGC
+  - constituents:
+      - phase: B
+        O: [0.43255174377606787, 0.2026672781261794, 0.35000490906160386, 0.8058048938583007]
+        v: 0.125
+      - phase: B
+        O: [0.19591912697365416, -0.8181375036268687, 0.3260880890153691, -0.4311998133665892]
+        v: 0.125
+      - phase: A
+        O: [0.1373248436058589, -0.43524771427953446, -0.8885320171891298, -0.047033700395389226]
+        v: 0.125
+      - phase: A
+        O: [0.250519065956112, -0.7636612069861932, 0.5672425862778043, -0.17971534951065127]
+        v: 0.125
+      - phase: B
+        O: [0.600521695167639, -0.2273230963128902, 0.7563911883237204, -0.12478090295368073]
+        v: 0.125
+      - phase: A
+        O: [0.4281846857945264, 0.5284504248063085, 0.21428541450090705, 0.7010561921167584]
+        v: 0.125
+      - phase: A
+        O: [0.34007599923699156, 0.5500172687924186, 0.6138467460818403, -0.45279298923219496]
+        v: 0.125
+      - phase: A
+        O: [0.8581382626679844, -0.20034169756111123, 0.3134907520728513, -0.35381559424127107]
+        v: 0.125
+    homogenization: RGC
+  - constituents:
+      - phase: C
+        O: [0.18637512817696594, 0.9354389080016575, 0.2967480269088709, -0.04646471262558266]
+        v: 0.125
+      - phase: C
+        O: [0.33425800495572805, 0.24948308477875414, 0.7297193930640264, 0.5417927499686225]
+        v: 0.125
+      - phase: A
+        O: [0.11918214701666907, -0.4185869380028542, 0.618905484805619, -0.6538628235673086]
+        v: 0.125
+      - phase: A
+        O: [0.40732205687168244, -0.6166051531766635, -0.6737097202702335, -0.0014282419993970551]
+        v: 0.125
+      - phase: A
+        O: [0.68397144415648, 0.6848389352552103, 0.24111983008651763, 0.07099242125789083]
+        v: 0.125
+      - phase: C
+        O: [0.05719438496521803, 0.2575447319897859, 0.5020591650211859, -0.8236116245968056]
+        v: 0.125
+      - phase: A
+        O: [0.10565206937493385, -0.1109750475948143, 0.8781814355546643, 0.45312199824690885]
+        v: 0.125
+      - phase: A
+        O: [0.22821192086563635, -0.9595048060506683, -0.07745760541549483, -0.1458429487626446]
+        v: 0.125
+    homogenization: RGC
+  - constituents:
+      - phase: A
+        O: [0.5745354940858776, 0.6366614824775295, 0.3307586622977252, -0.39391601907009377]
+        v: 0.125
+      - phase: B
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+        O: [0.8080255887350464, 0.369717513486498, 0.4541656797460721, 0.06432063052809132]
+        v: 0.125
+      - phase: A
+        O: [0.9384315445539018, 0.21987525747326847, 0.26439717033746396, 0.033094465621676714]
+        v: 0.125
+      - phase: A
+        O: [0.3398146205195601, 0.19417091506154938, 0.7316894460339152, 0.5580808489707294]
+        v: 0.125
+      - phase: A
+        O: [0.3246633791904426, 0.47411988229633434, 0.8166638950637336, 0.05351737963768399]
+        v: 0.125
+      - phase: A
+        O: [0.3795740054462351, -0.8471170612518093, 0.01606588144238899, 0.37156176657331014]
+        v: 0.125
+      - phase: A
+        O: [0.3324564774831089, 0.5840719896629913, 0.33174639891221797, 0.6620248698345199]
+        v: 0.125
+      - phase: A
+        O: [0.5142455012854315, 0.2115524033587584, -0.25751707686577474, -0.7902417985422785]
+        v: 0.125
+    homogenization: RGC
+  - constituents:
+      - phase: A
+        O: [0.5917389153130538, 0.014487837662305996, 0.1546249763526937, -0.7910286185416618]
+        v: 0.125
+      - phase: A
+        O: [0.13783983489759696, 0.19317471156196087, 0.9651184311351051, -0.11058989380440512]
+        v: 0.125
+      - phase: A
+        O: [0.8586698401906224, 0.4868991116453938, -0.04218722674591906, 0.15438781857849304]
+        v: 0.125
+      - phase: A
+        O: [0.9890970857322728, 0.05214494425397627, -0.1362936500688951, -0.019796482909146578]
+        v: 0.125
+      - phase: A
+        O: [0.9020138640071081, 0.25707037984798153, 0.30534577613336306, -0.16446813047303388]
+        v: 0.125
+      - phase: A
+        O: [0.3175523590958934, -0.563302190026314, -0.6464135983869942, -0.40496987760149405]
+        v: 0.125
+      - phase: A
+        O: [0.752248294923397, -0.30191235437425856, 0.44098110520789696, -0.3853661867764942]
+        v: 0.125
+      - phase: A
+        O: [0.07541991372724928, 0.21981465995106916, -0.8076581447316371, 0.5419240473835979]
+        v: 0.125
+    homogenization: RGC
+  - constituents:
+      - phase: A
+        O: [0.3735354245257942, -0.19362809638145217, 0.7860424876438061, 0.45289806196843757]
+        v: 0.125
+      - phase: A
+        O: [0.0320727653734856, -0.8866094001869422, 0.46133859224884993, 0.007862094078374177]
+        v: 0.125
+      - phase: A
+        O: [0.4437387774582536, 0.2752317472571834, 0.5589728539449029, -0.6441216742466462]
+        v: 0.125
+      - phase: A
+        O: [0.4189270336917096, -0.7997419507282093, 0.08375652034255085, 0.4217793238031132]
+        v: 0.125
+      - phase: A
+        O: [0.07774372790271536, 0.8494512032072281, -0.23549059135564554, 0.4657603971191082]
+        v: 0.125
+      - phase: A
+        O: [0.7403304241587872, 0.5263542470691401, -0.1337642666383515, -0.39619337529526266]
+        v: 0.125
+      - phase: A
+        O: [0.3862324493674717, -0.7790044035666689, 0.2926767318730596, 0.39789064439798927]
+        v: 0.125
+      - phase: A
+        O: [0.12717246708576896, 0.2790094483039878, 0.8667779585068207, -0.39328979394229346]
+        v: 0.125
+    homogenization: RGC
+
+homogenization:
+  RGC:
+    N_constituents: 8
+    mechanical:
+      type: RGC
+      D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
+      a_g: [0.0, 0.0, 0.0]
+      c_alpha: 2.0
+      cluster_size: [2, 2, 2]
+      output: [M, Delta_V, avg_a_dot, max_a_dot]
+      xi_alpha: 10.0
+
+phase:
+  A:
+    lattice: cF
+    mechanical:
+      output: [F, F_e, F_p, L_p]
+      elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+      plastic:
+        N_sl: [12]
+        a_sl: 2.25
+        atol_xi: 1.0
+        dot_gamma_0_sl: 0.001
+        h_0_sl_sl: 75e6
+        h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+        n_sl: 20
+        output: [xi_sl]
+        type: phenopowerlaw
+        xi_0_sl: [31e6]
+        xi_inf_sl: [63e6]
+  B:
+    lattice: cI
+    mechanical:
+      output: [F, P, F_e, F_p, L_p, O]
+      elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+      plastic:
+        N_sl: [12]
+        a_sl: 2.25
+        atol_xi: 1.0
+        dot_gamma_0_sl: 0.001
+        h_0_sl_sl: 75e6
+        h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
+        n_sl: 20
+        output: [xi_sl]
+        type: phenopowerlaw
+        xi_0_sl: [31e6]
+        xi_inf_sl: [63e6]
+  C:
+    lattice: cI
+    mechanical:
+      output: [F]
+      elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}

python/tests/reference/Result/4grains2x4x3.vtr

@@ -0,0 +1,30 @@
+<?xml version="1.0"?>
+<VTKFile type="RectilinearGrid" version="0.1" byte_order="LittleEndian" header_type="UInt32" compressor="vtkZLibDataCompressor">
+  <RectilinearGrid WholeExtent="0 2 0 4 0 3">
+    <FieldData>
+      <Array type="String" Name="comments" NumberOfTuples="0" format="binary">
+        AAAAAACAAAAAAAAA
+      </Array>
+    </FieldData>
+  <Piece Extent="0 2 0 4 0 3">
+    <PointData>
+    </PointData>
+    <CellData>
+      <DataArray type="Int64" Name="material" format="binary" RangeMin="0" RangeMax="3">
+        AQAAAACAAADAAAAAIgAAAA==eF5jZIAARjSamQAfXRwdoMszoYnD+DBAyBx0GgYADegAHw==
+      </DataArray>
+    </CellData>
+    <Coordinates>
+      <DataArray type="Float64" Name="x" format="binary" RangeMin="0" RangeMax="1">
+        AQAAAACAAAAYAAAAEQAAAA==eF5jYEAGD+wh9Ad7AA0uAk8=
+      </DataArray>
+      <DataArray type="Float64" Name="y" format="binary" RangeMin="0" RangeMax="1">
+        AQAAAACAAAAoAAAAFwAAAA==eF5jYEAGF+wh9AMo/QJKf7AHADzEBIU=
+      </DataArray>
+      <DataArray type="Float64" Name="z" format="binary" RangeMin="0" RangeMax="1">
+        AQAAAACAAAAgAAAAGAAAAA==eF5jYICAUDC4ag+hn9pDRD/YAwBmSwdk
+      </DataArray>
+    </Coordinates>
+  </Piece>
+  </RectilinearGrid>
+</VTKFile>

python/tests/reference/Result/compressionY.yaml

@@ -0,0 +1,17 @@
+---
+solver:
+  mechanical: spectral_basic
+
+loadstep:
+  - boundary_conditions:
+      mechanical:
+        dot_F: [x, 0,       0,
+                0, -1.0e-3, 0,
+                0, 0,       x]
+        P: [0, x, x,
+            x, x, x,
+            x, x, 0]
+    discretization:
+      t: 5
+      N: 10
+    f_out: 2

python/tests/reference/Result/save_VTK/test_vtk[0-0-0].md5

@@ -0,0 +1 @@
+3b83384def67552ab7dd211efc0d54fd

python/tests/reference/Result/save_VTK/test_vtk[0-0-1].md5

@@ -0,0 +1 @@
+c32c86ed50dbb39a93ca2a2ebe47d9cb

python/tests/reference/Result/save_VTK/test_vtk[0-0-2].md5

@@ -0,0 +1 @@
+ead4f6fcaff174fddc041d701e54ac60

python/tests/reference/Result/save_VTK/test_vtk[1-0-0].md5

@@ -0,0 +1 @@
+bde8b728110c2c05a6a4740f7c5f9c06

python/tests/reference/Result/save_VTK/test_vtk[1-0-1].md5

@@ -0,0 +1 @@
+e09bfa9248283fc390003ad28d15d36e

python/tests/reference/Result/save_VTK/test_vtk[1-0-2].md5

@@ -0,0 +1 @@
+3f21254164f96de8ee4a28249ae72cc6

python/tests/test_ConfigMaterial.py

@@ -136,9 +136,9 @@ class TestConfigMaterial:
 
     def test_load_DREAM3D_reference(self,tmp_path,ref_path,update):
         cur = ConfigMaterial.load_DREAM3D(ref_path/'measured.dream3d')
-        ref = ConfigMaterial.load(ref_path/'measured.material_yaml')
+        ref = ConfigMaterial.load(ref_path/'measured.material.yaml')
         if update:
-            cur.save(ref_path/'measured.material_yaml')
+            cur.save(ref_path/'measured.material.yaml')
         for i,m in enumerate(ref['material']):
             assert Rotation(m['constituents'][0]['O']).isclose(Rotation(cur['material'][i]['constituents'][0]['O']))
         assert cur.is_valid and cur['phase'] == ref['phase'] and cur['homogenization'] == ref['homogenization']

python/tests/test_Grid.py

@@ -14,8 +14,7 @@ from damask import grid_filters
 def grid_equal(a,b):
     return np.all(a.material == b.material) and \
            np.all(a.cells    == b.cells) and \
-           np.allclose(a.size, b.size) and \
+           np.allclose(a.size, b.size)
-           str(a.diff(b)) == str(b.diff(a))
 
 @pytest.fixture
 def default():
@@ -42,13 +41,9 @@ class TestGrid:
     def _patch_datetime_now(self, patch_datetime_now):
         print('patched datetime.datetime.now')
 
-    def test_diff_equal(self,default):
-        assert str(default.diff(default)) == ''
 
-
+    def test_equal(self,default):
-    def test_diff_not_equal(self,default):
+        assert default == default
-        new = Grid(default.material[1:,1:,1:]+1,default.size*.9,np.ones(3)-default.origin,comments=['modified'])
-        assert str(default.diff(new)) != ''
 
     def test_repr(self,default):
         print(default)

python/tests/test_Result.py

@@ -1,12 +1,14 @@
+import bz2
+import pickle
 import time
 import shutil
 import os
 import sys
+import hashlib
 from datetime import datetime
 
 import pytest
 import numpy as np
-import h5py
 
 from damask import Result
 from damask import Rotation
@@ -21,8 +23,7 @@ def default(tmp_path,ref_path):
     fname = '12grains6x7x8_tensionY.hdf5'
     shutil.copy(ref_path/fname,tmp_path)
     f = Result(tmp_path/fname)
-    f.view('times',20.0)
+    return f.view('times',20.0)
-    return f
 
 @pytest.fixture
 def single_phase(tmp_path,ref_path):
@@ -36,6 +37,17 @@ def ref_path(ref_path_base):
     """Directory containing reference results."""
     return ref_path_base/'Result'
 
+def dict_equal(d1, d2):
+    for k in d1:
+        if (k not in d2):
+            return False
+        else:
+            if type(d1[k]) is dict:
+                return dict_equal(d1[k],d2[k])
+            else:
+                if not np.allclose(d1[k],d2[k]):
+                    return False
+    return True
 
 class TestResult:
 
@@ -44,51 +56,39 @@ class TestResult:
 
 
     def test_view_all(self,default):
-        default.view('increments',True)
+        a = default.view('increments',True).get('F')
-        a = default.get_dataset_location('F')
-        default.view('increments','*')
-        b = default.get_dataset_location('F')
-        default.view('increments',default.increments_in_range(0,np.iinfo(int).max))
-        c = default.get_dataset_location('F')
 
-        default.view('times',True)
+        assert dict_equal(a,default.view('increments','*').get('F'))
-        d = default.get_dataset_location('F')
+        assert dict_equal(a,default.view('increments',default.increments_in_range(0,np.iinfo(int).max)).get('F'))
-        default.view('times','*')
+
-        e = default.get_dataset_location('F')
+        assert dict_equal(a,default.view('times',True).get('F'))
-        default.view('times',default.times_in_range(0.0,np.inf))
+        assert dict_equal(a,default.view('times','*').get('F'))
-        f = default.get_dataset_location('F')
+        assert dict_equal(a,default.view('times',default.times_in_range(0.0,np.inf)).get('F'))
-        assert a == b == c == d == e ==f
 
     @pytest.mark.parametrize('what',['increments','times','phases'])                                # ToDo: discuss homogenizations
     def test_view_none(self,default,what):
-        default.view(what,False)
+        a = default.view(what,False).get('F')
-        a = default.get_dataset_location('F')
+        b = default.view(what,[]).get('F')
-        default.view(what,[])
-        b = default.get_dataset_location('F')
 
-        assert a == b == []
+        assert a == b == {}
 
     @pytest.mark.parametrize('what',['increments','times','phases'])                                # ToDo: discuss homogenizations
     def test_view_more(self,default,what):
-        default.view(what,False)
+        empty = default.view(what,False)
-        default.view_more(what,'*')
-        a = default.get_dataset_location('F')
 
-        default.view(what,True)
+        a = empty.view_more(what,'*').get('F')
-        b = default.get_dataset_location('F')
+        b = empty.view_more(what,True).get('F')
 
-        assert a == b
+        assert dict_equal(a,b)
 
     @pytest.mark.parametrize('what',['increments','times','phases'])                                # ToDo: discuss homogenizations
     def test_view_less(self,default,what):
-        default.view(what,True)
+        full = default.view(what,True)
-        default.view_less(what,'*')
-        a = default.get_dataset_location('F')
 
-        default.view(what,False)
+        a = full.view_less(what,'*').get('F')
-        b = default.get_dataset_location('F')
+        b = full.view_less(what,True).get('F')
 
-        assert a == b == []
+        assert a == b == {}
 
     def test_view_invalid(self,default):
         with pytest.raises(AttributeError):
@@ -96,10 +96,8 @@ class TestResult:
 
     def test_add_absolute(self,default):
         default.add_absolute('F_e')
-        loc = {'F_e':   default.get_dataset_location('F_e'),
+        in_memory = np.abs(default.place('F_e'))
-               '|F_e|': default.get_dataset_location('|F_e|')}
+        in_file   = default.place('|F_e|')
-        in_memory = np.abs(default.read_dataset(loc['F_e'],0))
-        in_file   = default.read_dataset(loc['|F_e|'],0)
         assert np.allclose(in_memory,in_file)
 
     @pytest.mark.parametrize('mode',['direct','function'])
@@ -115,77 +113,59 @@ class TestResult:
             default.enable_user_function(f.my_func)
             default.add_calculation('x','my_func(#F#)','-','my notes')
 
-        loc = {'F':    default.get_dataset_location('F'),
+        in_memory = 2.0*np.abs(default.place('F'))-1.0
-               'x':    default.get_dataset_location('x')}
+        in_file   = default.place('x')
-        in_memory = 2.0*np.abs(default.read_dataset(loc['F'],0))-1.0
-        in_file   = default.read_dataset(loc['x'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_stress_Cauchy(self,default):
         default.add_stress_Cauchy('P','F')
-        loc = {'F':    default.get_dataset_location('F'),
+        in_memory = mechanics.stress_Cauchy(default.place('P'), default.place('F'))
-               'P':    default.get_dataset_location('P'),
+        in_file   = default.place('sigma')
-               'sigma':default.get_dataset_location('sigma')}
-        in_memory = mechanics.stress_Cauchy(default.read_dataset(loc['P'],0),
-                                            default.read_dataset(loc['F'],0))
-        in_file   = default.read_dataset(loc['sigma'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_determinant(self,default):
         default.add_determinant('P')
-        loc = {'P':     default.get_dataset_location('P'),
+        in_memory = np.linalg.det(default.place('P'))
-               'det(P)':default.get_dataset_location('det(P)')}
+        in_file   = default.place('det(P)')
-        in_memory = np.linalg.det(default.read_dataset(loc['P'],0)).reshape(-1,1)
-        in_file   = default.read_dataset(loc['det(P)'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_deviator(self,default):
         default.add_deviator('P')
-        loc = {'P'  :default.get_dataset_location('P'),
+        in_memory = tensor.deviatoric(default.place('P'))
-               's_P':default.get_dataset_location('s_P')}
+        in_file   = default.place('s_P')
-        in_memory = tensor.deviatoric(default.read_dataset(loc['P'],0))
-        in_file   = default.read_dataset(loc['s_P'],0)
         assert np.allclose(in_memory,in_file)
 
     @pytest.mark.parametrize('eigenvalue,function',[('max',np.amax),('min',np.amin)])
     def test_add_eigenvalue(self,default,eigenvalue,function):
         default.add_stress_Cauchy('P','F')
         default.add_eigenvalue('sigma',eigenvalue)
-        loc = {'sigma' :default.get_dataset_location('sigma'),
+        in_memory = function(tensor.eigenvalues(default.place('sigma')),axis=1)
-               'lambda':default.get_dataset_location(f'lambda_{eigenvalue}(sigma)')}
+        in_file   = default.place(f'lambda_{eigenvalue}(sigma)')
-        in_memory = function(tensor.eigenvalues(default.read_dataset(loc['sigma'],0)),axis=1,keepdims=True)
-        in_file   = default.read_dataset(loc['lambda'],0)
         assert np.allclose(in_memory,in_file)
 
     @pytest.mark.parametrize('eigenvalue,idx',[('max',2),('mid',1),('min',0)])
     def test_add_eigenvector(self,default,eigenvalue,idx):
         default.add_stress_Cauchy('P','F')
         default.add_eigenvector('sigma',eigenvalue)
-        loc = {'sigma'   :default.get_dataset_location('sigma'),
+        in_memory = tensor.eigenvectors(default.place('sigma'))[:,idx]
-               'v(sigma)':default.get_dataset_location(f'v_{eigenvalue}(sigma)')}
+        in_file   = default.place(f'v_{eigenvalue}(sigma)')
-        in_memory = tensor.eigenvectors(default.read_dataset(loc['sigma'],0))[:,idx]
-        in_file   = default.read_dataset(loc['v(sigma)'],0)
         assert np.allclose(in_memory,in_file)
 
     @pytest.mark.parametrize('d',[[1,0,0],[0,1,0],[0,0,1]])
     def test_add_IPF_color(self,default,d):
         default.add_IPF_color(d,'O')
-        loc = {'O':     default.get_dataset_location('O'),
+        qu = default.place('O')
-               'color': default.get_dataset_location('IPFcolor_[{} {} {}]'.format(*d))}
+        crystal_structure = qu.dtype.metadata['lattice']
-        qu = default.read_dataset(loc['O']).view(np.double).squeeze()
-        crystal_structure = default._get_attribute(default.get_dataset_location('O')[0],'lattice')
         c = Orientation(rotation=qu,lattice=crystal_structure)
         in_memory = np.uint8(c.IPF_color(np.array(d))*255)
-        in_file = default.read_dataset(loc['color'])
+        in_file = default.place('IPFcolor_({} {} {})'.format(*d))
         assert np.allclose(in_memory,in_file)
 
     def test_add_maximum_shear(self,default):
         default.add_stress_Cauchy('P','F')
         default.add_maximum_shear('sigma')
-        loc = {'sigma'           :default.get_dataset_location('sigma'),
+        in_memory = mechanics.maximum_shear(default.place('sigma'))
-               'max_shear(sigma)':default.get_dataset_location('max_shear(sigma)')}
+        in_file   = default.place('max_shear(sigma)')
-        in_memory = mechanics.maximum_shear(default.read_dataset(loc['sigma'],0)).reshape(-1,1)
-        in_file   = default.read_dataset(loc['max_shear(sigma)'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_Mises_strain(self,default):
@@ -194,26 +174,22 @@ class TestResult:
         default.add_strain('F',t,m)
         label = f'epsilon_{t}^{m}(F)'
         default.add_equivalent_Mises(label)
-        loc = {label      :default.get_dataset_location(label),
+        in_memory = mechanics.equivalent_strain_Mises(default.place(label))
-               label+'_vM':default.get_dataset_location(label+'_vM')}
+        in_file   = default.place(label+'_vM')
-        in_memory = mechanics.equivalent_strain_Mises(default.read_dataset(loc[label],0)).reshape(-1,1)
-        in_file   = default.read_dataset(loc[label+'_vM'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_Mises_stress(self,default):
         default.add_stress_Cauchy('P','F')
         default.add_equivalent_Mises('sigma')
-        loc = {'sigma'   :default.get_dataset_location('sigma'),
+        in_memory = mechanics.equivalent_stress_Mises(default.place('sigma'))
-               'sigma_vM':default.get_dataset_location('sigma_vM')}
+        in_file   = default.place('sigma_vM')
-        in_memory = mechanics.equivalent_stress_Mises(default.read_dataset(loc['sigma'],0)).reshape(-1,1)
-        in_file   = default.read_dataset(loc['sigma_vM'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_Mises_invalid(self,default):
         default.add_stress_Cauchy('P','F')
         default.add_calculation('sigma_y','#sigma#',unit='y')
         default.add_equivalent_Mises('sigma_y')
-        assert default.get_dataset_location('sigma_y_vM') == []
+        assert default.get('sigma_y_vM') == {}
 
     def test_add_Mises_stress_strain(self,default):
         default.add_stress_Cauchy('P','F')
@@ -221,26 +197,20 @@ class TestResult:
         default.add_calculation('sigma_x','#sigma#',unit='x')
         default.add_equivalent_Mises('sigma_y',kind='strain')
         default.add_equivalent_Mises('sigma_x',kind='stress')
-        loc = {'y' :default.get_dataset_location('sigma_y_vM'),
+        assert not np.allclose(default.place('sigma_y_vM'),default.place('sigma_x_vM'))
-               'x' :default.get_dataset_location('sigma_x_vM')}
-        assert not np.allclose(default.read_dataset(loc['y'],0),default.read_dataset(loc['x'],0))
 
-    def test_add_norm(self,default):
+    @pytest.mark.parametrize('ord',[1,2])
-        default.add_norm('F',1)
+    @pytest.mark.parametrize('dataset,axis',[('F',(1,2)),('xi_sl',(1,))])
-        loc = {'F':    default.get_dataset_location('F'),
+    def test_add_norm(self,default,ord,dataset,axis):
-               '|F|_1':default.get_dataset_location('|F|_1')}
+        default.add_norm(dataset,ord)
-        in_memory = np.linalg.norm(default.read_dataset(loc['F'],0),ord=1,axis=(1,2),keepdims=True)
+        in_memory = np.linalg.norm(default.place(dataset),ord=ord,axis=axis,keepdims=True)
-        in_file   = default.read_dataset(loc['|F|_1'],0)
+        in_file   = default.place(f'|{dataset}|_{ord}')
         assert np.allclose(in_memory,in_file)
 
     def test_add_stress_second_Piola_Kirchhoff(self,default):
         default.add_stress_second_Piola_Kirchhoff('P','F')
-        loc = {'F':default.get_dataset_location('F'),
+        in_memory = mechanics.stress_second_Piola_Kirchhoff(default.place('P'),default.place('F'))
-               'P':default.get_dataset_location('P'),
+        in_file   = default.place('S')
-               'S':default.get_dataset_location('S')}
-        in_memory = mechanics.stress_second_Piola_Kirchhoff(default.read_dataset(loc['P'],0),
-                                                            default.read_dataset(loc['F'],0))
-        in_file   = default.read_dataset(loc['S'],0)
         assert np.allclose(in_memory,in_file)
 
     @pytest.mark.skip(reason='requires rework of lattice.f90')
@@ -248,30 +218,24 @@ class TestResult:
     def test_add_pole(self,default,polar):
         pole = np.array([1.,0.,0.])
         default.add_pole('O',pole,polar)
-        loc = {'O':    default.get_dataset_location('O'),
+        rot = Rotation(default.place('O'))
-               'pole': default.get_dataset_location('p^{}_[1 0 0)'.format(u'rφ' if polar else 'xy'))}
-        rot = Rotation(default.read_dataset(loc['O']).view(np.double))
         rotated_pole = rot * np.broadcast_to(pole,rot.shape+(3,))
         xy = rotated_pole[:,0:2]/(1.+abs(pole[2]))
         in_memory = xy if not polar else \
                     np.block([np.sqrt(xy[:,0:1]*xy[:,0:1]+xy[:,1:2]*xy[:,1:2]),np.arctan2(xy[:,1:2],xy[:,0:1])])
-        in_file = default.read_dataset(loc['pole'])
+        in_file = default.place('p^{}_[1 0 0)'.format(u'rφ' if polar else 'xy'))
         assert np.allclose(in_memory,in_file)
 
     def test_add_rotation(self,default):
         default.add_rotation('F')
-        loc = {'F':    default.get_dataset_location('F'),
+        in_memory = mechanics.rotation(default.place('F')).as_matrix()
-               'R(F)': default.get_dataset_location('R(F)')}
+        in_file   = default.place('R(F)')
-        in_memory = mechanics.rotation(default.read_dataset(loc['F'],0)).as_matrix()
-        in_file   = default.read_dataset(loc['R(F)'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_spherical(self,default):
         default.add_spherical('P')
-        loc = {'P':   default.get_dataset_location('P'),
+        in_memory = tensor.spherical(default.place('P'),False)
-               'p_P': default.get_dataset_location('p_P')}
+        in_file   = default.place('p_P')
-        in_memory = tensor.spherical(default.read_dataset(loc['P'],0),False).reshape(-1,1)
-        in_file   = default.read_dataset(loc['p_P'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_strain(self,default):
@@ -279,26 +243,20 @@ class TestResult:
         m = np.random.random()*2.0 - 1.0
         default.add_strain('F',t,m)
         label = f'epsilon_{t}^{m}(F)'
-        loc = {'F':   default.get_dataset_location('F'),
+        in_memory = mechanics.strain(default.place('F'),t,m)
-               label: default.get_dataset_location(label)}
+        in_file   = default.place(label)
-        in_memory = mechanics.strain(default.read_dataset(loc['F'],0),t,m)
-        in_file   = default.read_dataset(loc[label],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_stretch_right(self,default):
         default.add_stretch_tensor('F','U')
-        loc = {'F':    default.get_dataset_location('F'),
+        in_memory = mechanics.stretch_right(default.place('F'))
-               'U(F)': default.get_dataset_location('U(F)')}
+        in_file   = default.place('U(F)')
-        in_memory = mechanics.stretch_right(default.read_dataset(loc['F'],0))
-        in_file   = default.read_dataset(loc['U(F)'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_stretch_left(self,default):
         default.add_stretch_tensor('F','V')
-        loc = {'F':    default.get_dataset_location('F'),
+        in_memory = mechanics.stretch_left(default.place('F'))
-               'V(F)': default.get_dataset_location('V(F)')}
+        in_file   = default.place('V(F)')
-        in_memory = mechanics.stretch_left(default.read_dataset(loc['F'],0))
-        in_file   = default.read_dataset(loc['V(F)'],0)
         assert np.allclose(in_memory,in_file)
 
     def test_add_invalid(self,default):
@@ -307,48 +265,40 @@ class TestResult:
 
     @pytest.mark.parametrize('overwrite',['off','on'])
     def test_add_overwrite(self,default,overwrite):
-        default.view('times',default.times_in_range(0,np.inf)[-1])
+        last = default.view('times',default.times_in_range(0,np.inf)[-1])
 
-        default.add_stress_Cauchy()
+        last.add_stress_Cauchy()
-        loc = default.get_dataset_location('sigma')
+
-        with h5py.File(default.fname,'r') as f:
+        created_first = last.place('sigma').dtype.metadata['created']
-            # h5py3 compatibility
-            try:
-                created_first = f[loc[0]].attrs['created'].decode()
-            except AttributeError:
-                created_first = f[loc[0]].attrs['created']
         created_first = datetime.strptime(created_first,'%Y-%m-%d %H:%M:%S%z')
 
         if overwrite == 'on':
-            default.allow_modification()
+            last = last.allow_modification()
         else:
-            default.disallow_modification()
+            last = last.disallow_modification()
 
         time.sleep(2.)
         try:
-            default.add_calculation('sigma','#sigma#*0.0+311.','not the Cauchy stress')
+            last.add_calculation('sigma','#sigma#*0.0+311.','not the Cauchy stress')
         except ValueError:
             pass
-        with h5py.File(default.fname,'r') as f:
+
-            # h5py3 compatibility
+        created_second = last.place('sigma').dtype.metadata['created']
-            try:
-                created_second = f[loc[0]].attrs['created'].decode()
-            except AttributeError:
-                created_second = f[loc[0]].attrs['created']
         created_second = datetime.strptime(created_second,'%Y-%m-%d %H:%M:%S%z')
+
         if overwrite == 'on':
-            assert created_first < created_second and np.allclose(default.read_dataset(loc),311.)
+            assert created_first < created_second and np.allclose(last.place('sigma'),311.)
         else:
-            assert created_first == created_second and not np.allclose(default.read_dataset(loc),311.)
+            assert created_first == created_second and not np.allclose(last.place('sigma'),311.)
 
     @pytest.mark.parametrize('allowed',['off','on'])
     def test_rename(self,default,allowed):
         if allowed == 'on':
-            F = default.read_dataset(default.get_dataset_location('F'))
+            F = default.place('F')
-            default.allow_modification()
+            default = default.allow_modification()
             default.rename('F','new_name')
-            assert np.all(F == default.read_dataset(default.get_dataset_location('new_name')))
+            assert np.all(F == default.place('new_name'))
-            default.disallow_modification()
+            default = default.disallow_modification()
 
         with pytest.raises(PermissionError):
             default.rename('P','another_new_name')
@@ -363,10 +313,30 @@ class TestResult:
              b = default.coordinates0_node.reshape(tuple(default.cells+1)+(3,),order='F')
          assert np.allclose(a,b)
 
-    @pytest.mark.parametrize('output',['F',[],['F','P']])
+    # need to wait for writing in parallel, output order might change if select more then one
-    def test_vtk(self,tmp_path,default,output):
+    @pytest.mark.parametrize('output',['F','*',['P']],ids=range(3))
+    @pytest.mark.parametrize('fname',['12grains6x7x8_tensionY.hdf5'],ids=range(1))
+    @pytest.mark.parametrize('inc',[4,0],ids=range(2))
+    def test_vtk(self,request,tmp_path,ref_path,update,output,fname,inc):
+        result = Result(ref_path/fname).view('increments',inc)
         os.chdir(tmp_path)
-        default.save_VTK(output)
+        result.save_VTK(output)
+        fname = fname.split('.')[0]+f'_inc{(inc if type(inc) == int else inc[0]):0>2}.vtr'
+        last = ''
+        for i in range(10):
+            if os.path.isfile(tmp_path/fname):
+                with open(fname) as f:
+                    cur = hashlib.md5(f.read().encode()).hexdigest()
+                    if cur == last:
+                        break
+                    else:
+                        last = cur
+            time.sleep(.5)
+        if update:
+            with open((ref_path/'save_VTK'/request.node.name).with_suffix('.md5'),'w') as f:
+                f.write(cur)
+        with open((ref_path/'save_VTK'/request.node.name).with_suffix('.md5')) as f:
+            assert cur == f.read()
 
     @pytest.mark.parametrize('mode',['point','cell'])
     def test_vtk_mode(self,tmp_path,single_phase,mode):
@@ -387,3 +357,52 @@ class TestResult:
     def test_XDMF_invalid(self,default):
         with pytest.raises(TypeError):
             default.save_XDMF()
+
+    @pytest.mark.parametrize('view,output,flatten,prune',
+            [({},['F','P','F','L_p','F_e','F_p'],True,True),
+             ({'increments':3},'F',True,True),
+             ({'increments':[1,8,3,4,5,6,7]},['F','P'],True,True),
+             ({'phases':['A','B']},['F','P'],True,True),
+             ({'phases':['A','C'],'homogenizations':False},['F','P','O'],True,True),
+             ({'phases':False,'homogenizations':False},['F','P','O'],True,True),
+             ({'phases':False},['Delta_V'],True,True),
+             ({},['u_p','u_n'],False,False)],
+            ids=list(range(8)))
+    def test_get(self,update,request,ref_path,view,output,flatten,prune):
+        result = Result(ref_path/'4grains2x4x3_compressionY.hdf5')
+        for key,value in view.items():
+            result = result.view(key,value)
+
+        fname = request.node.name
+        cur = result.get(output,flatten,prune)
+        if update:
+            with bz2.BZ2File((ref_path/'get'/fname).with_suffix('.pbz2'),'w') as f:
+                pickle.dump(cur,f)
+
+        with bz2.BZ2File((ref_path/'get'/fname).with_suffix('.pbz2')) as f:
+            assert dict_equal(cur,pickle.load(f))
+
+
+    @pytest.mark.parametrize('view,output,flatten,constituents,prune',
+            [({},['F','P','F','L_p','F_e','F_p'],True,True,None),
+             ({'increments':3},'F',True,True,[0,1,2,3,4,5,6,7]),
+             ({'increments':[1,8,3,4,5,6,7]},['F','P'],True,True,1),
+             ({'phases':['A','B']},['F','P'],True,True,[1,2]),
+             ({'phases':['A','C'],'homogenizations':False},['F','P','O'],True,True,[0,7]),
+             ({'phases':False,'homogenizations':False},['F','P','O'],True,True,[1,2,3,4]),
+             ({'phases':False},['Delta_V'],True,True,[1,2,4]),
+             ({},['u_p','u_n'],False,False,None)],
+            ids=list(range(8)))
+    def test_place(self,update,request,ref_path,view,output,flatten,prune,constituents):
+        result = Result(ref_path/'4grains2x4x3_compressionY.hdf5')
+        for key,value in view.items():
+            result = result.view(key,value)
+
+        fname = request.node.name
+        cur = result.place(output,flatten,prune,constituents)
+        if update:
+            with bz2.BZ2File((ref_path/'place'/fname).with_suffix('.pbz2'),'w') as f:
+                pickle.dump(cur,f)
+
+        with bz2.BZ2File((ref_path/'place'/fname).with_suffix('.pbz2')) as f:
+            assert dict_equal(cur,pickle.load(f))

python/tests/test_VTK.py

@@ -4,6 +4,7 @@ import time
 
 import pytest
 import numpy as np
+import numpy.ma as ma
 
 from damask import VTK
 from damask import grid_filters
@@ -134,6 +135,15 @@ class TestVTK:
         with pytest.raises(TypeError):
             default.add('invalid_type','valid')
 
+    def test_add_masked(self,default):
+        data = np.random.rand(5*6*7,3)
+        masked = ma.MaskedArray(data,mask=data<.4,fill_value=42.)
+        default.add(masked,'D')
+        result_masked = str(default)
+        default.add(np.where(masked.mask,masked.fill_value,masked),'D')
+        assert result_masked == str(default)
+
+
     def test_comments(self,tmp_path,default):
         default.add_comments(['this is a comment'])
         default.save(tmp_path/'with_comments',parallel=False)

python/tests/test_util.py

@@ -136,3 +136,25 @@ class TestUtil:
         else:
             with pytest.raises(ValueError):
                 util.DREAM3D_cell_data_group(tmp_path/'cell_data_group.dream3d')
+
+
+    @pytest.mark.parametrize('full,reduced',[({},                           {}),
+                                             ({'A':{}},                     {}),
+                                             ({'A':{'B':{}}},               {}),
+                                             ({'A':{'B':'C'}},)*2,
+                                             ({'A':{'B':{},'C':'D'}},       {'A':{'C':'D'}})])
+    def test_prune(self,full,reduced):
+        assert util.dict_prune(full) == reduced
+
+
+    @pytest.mark.parametrize('full,reduced',[({},                           {}),
+                                             ({'A':{}},                     {}),
+                                             ({'A':'F'},                    'F'),
+                                             ({'A':{'B':{}}},               {}),
+                                             ({'A':{'B':'C'}},              'C'),
+                                             ({'A':1,'B':2},)*2,
+                                             ({'A':{'B':'C','D':'E'}},      {'B':'C','D':'E'}),
+                                             ({'B':'C','D':'E'},)*2,
+                                             ({'A':{'B':{},'C':'D'}},       {'B':{},'C':'D'})])
+    def test_flatten(self,full,reduced):
+        assert util.dict_flatten(full) == reduced

src/IO.f90

@@ -604,7 +604,7 @@ subroutine IO_warning(warning_ID,el,ip,g,ext_msg)
       msg = 'read only the first document'
     case default
       msg = 'unknown warning number'
-    end select
+  end select
 
   !$OMP CRITICAL (write2out)
   write(IO_STDERR,'(/,a)')                ' ┌'//IO_DIVIDER//'┐'
@@ -658,7 +658,7 @@ subroutine selfTest
   if(any([1,1,1]     /= IO_stringPos('a')))         error stop 'IO_stringPos'
   if(any([2,2,3,5,5] /= IO_stringPos(' aa b')))     error stop 'IO_stringPos'
 
-  str=' 1.0 xxx'
+  str = ' 1.0 xxx'
   chunkPos = IO_stringPos(str)
   if(dNeq(1.0_pReal,IO_floatValue(str,chunkPos,1))) error stop 'IO_floatValue'
 

src/YAML_types.f90

@@ -266,7 +266,7 @@ subroutine selfTest
         if(any(dNeq(l2%get_as1dFloat(1),[2.0_pReal,3.0_pReal]))) error stop 'byIndex_as1dFloat'
         call l2%append(l3)
         x = l2%as2dFloat()
-        if(x(2,1)/= 4.0_pReal)                                   error stop 'byKey_as2dFloat'
+        if(dNeq(x(2,1),4.0_pReal))                               error stop 'byKey_as2dFloat'
         if(any(dNeq(pack(l2%as2dFloat(),.true.),&
                [2.0_pReal,4.0_pReal,3.0_pReal,5.0_pReal])))      error stop 'byKey_as2dFloat'
         n => l2

src/commercialFEM_fileList.f90

@@ -47,5 +47,8 @@
 #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 "CPFEM.f90"

src/grid/grid_damage_spectral.f90

@@ -196,7 +196,7 @@ function grid_damage_spectral_solution(timeinc) result(solution)
   ce = 0
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
     ce = ce + 1
-    call damage_nonlocal_putNonLocalDamage(phi_current(i,j,k),ce)
+    call homogenization_set_phi(phi_current(i,j,k),ce)
   enddo; enddo; enddo
 
   call VecMin(solution_vec,devNull,phi_min,ierr); CHKERRQ(ierr)
@@ -233,7 +233,7 @@ subroutine grid_damage_spectral_forward(cutBack)
     call DMDAVecRestoreArrayF90(dm_local,solution_vec,x_scal,ierr); CHKERRQ(ierr)
     do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
       ce = ce + 1
-      call damage_nonlocal_putNonLocalDamage(phi_current(i,j,k),ce)
+      call homogenization_set_phi(phi_current(i,j,k),ce)
     enddo; enddo; enddo
   else
     phi_lastInc = phi_current
@@ -259,7 +259,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
   PetscObject :: dummy
   PetscErrorCode :: ierr
   integer :: i, j, k, ce
-  real(pReal)   :: phiDot, dPhiDot_dPhi, mobility
+  real(pReal)   :: phiDot, mobility
 
   phi_current = x_scal
 !--------------------------------------------------------------------------------------------------
@@ -281,7 +281,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
   ce = 0
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
     ce = ce + 1
-    call damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi_current(i,j,k),ce)
+    call damage_nonlocal_getSourceAndItsTangent(phiDot, phi_current(i,j,k),ce)
     mobility = damage_nonlocal_getMobility(ce)
     scalarField_real(i,j,k) = params%timeinc*(scalarField_real(i,j,k) + phiDot) &
                             + mobility*(phi_lastInc(i,j,k) - phi_current(i,j,k)) &

src/grid/grid_thermal_spectral.f90

@@ -282,9 +282,7 @@ subroutine formResidual(in,x_scal,f_scal,dummy,ierr)
     ce = ce + 1
     call thermal_conduction_getSource(Tdot,1,ce)
     scalarField_real(i,j,k) = params%timeinc*(scalarField_real(i,j,k) + Tdot) &
-                            + thermal_conduction_getMassDensity (ce)* &
+                            + homogenization_thermal_mu_T(ce) * (T_lastInc(i,j,k) - T_current(i,j,k)) &
-                              thermal_conduction_getSpecificHeat(ce)*(T_lastInc(i,j,k)  - &
-                                                                          T_current(i,j,k))&
                             + mu_ref*T_current(i,j,k)
   enddo; enddo; enddo
 
@@ -314,7 +312,7 @@ subroutine updateReference
   do k = 1, grid3;  do j = 1, grid(2);  do i = 1,grid(1)
     ce = ce + 1
     K_ref  = K_ref  + thermal_conduction_getConductivity(ce)
-    mu_ref = mu_ref + thermal_conduction_getMassDensity(ce)* thermal_conduction_getSpecificHeat(ce)
+    mu_ref = mu_ref + homogenization_thermal_mu_T(ce)
   enddo; enddo; enddo
   K_ref = K_ref*wgt
   call MPI_Allreduce(MPI_IN_PLACE,K_ref,9,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)

src/homogenization.f90

@@ -39,8 +39,6 @@ module homogenization
     thermal_type                                                                                    !< thermal transport model
   integer(kind(DAMAGE_none_ID)),              dimension(:),   allocatable :: &
     damage_type                                                                                     !< nonlocal damage model
-  integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:),   allocatable :: &
-    homogenization_type                                                                             !< type of each homogenization
 
   type, private :: tNumerics_damage
     real(pReal) :: &
@@ -117,6 +115,16 @@ module homogenization
       integer, intent(in)          :: ho
     end subroutine mechanical_results
 
+    module subroutine damage_results(ho,group)
+      integer,          intent(in) :: ho
+      character(len=*), intent(in) :: group
+    end subroutine damage_results
+
+    module subroutine thermal_results(ho,group)
+      integer,          intent(in) :: ho
+      character(len=*), intent(in) :: group
+    end subroutine thermal_results
+
     module function mechanical_updateState(subdt,subF,ce) result(doneAndHappy)
       real(pReal), intent(in) :: &
         subdt                                                                                       !< current time step
@@ -133,26 +141,16 @@ module homogenization
       real(pReal), dimension(3,3) :: K
     end function thermal_conduction_getConductivity
 
-    module function thermal_conduction_getSpecificHeat(ce) result(c_P)
+    module function homogenization_thermal_mu_T(ce) result(mu_T)
       integer, intent(in) :: ce
-      real(pReal) :: c_P
+      real(pReal) :: mu_T
-    end function thermal_conduction_getSpecificHeat
+    end function homogenization_thermal_mu_T
-
-    module function thermal_conduction_getMassDensity(ce) result(rho)
-      integer, intent(in) :: ce
-      real(pReal) :: rho
-    end function thermal_conduction_getMassDensity
 
     module subroutine homogenization_thermal_setField(T,dot_T, ce)
       integer, intent(in) :: ce
       real(pReal),   intent(in) :: T, dot_T
     end subroutine homogenization_thermal_setField
 
-    module subroutine thermal_conduction_results(ho,group)
-      integer,          intent(in) :: ho
-      character(len=*), intent(in) :: group
-    end subroutine thermal_conduction_results
-
     module function homogenization_thermal_T(ce) result(T)
       integer, intent(in) :: ce
       real(pReal) :: T
@@ -170,37 +168,31 @@ module homogenization
       real(pReal) :: M
     end function damage_nonlocal_getMobility
 
-    module subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ce)
+    module subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, phi, ce)
       integer, intent(in) :: ce
-      real(pReal),   intent(in) :: &
+      real(pReal), intent(in) :: &
         phi
-      real(pReal) :: &
+      real(pReal), intent(out) :: &
-        phiDot, dPhiDot_dPhi
+        phiDot
     end subroutine damage_nonlocal_getSourceAndItsTangent
 
-    module subroutine damage_nonlocal_putNonLocalDamage(phi,ce)
+    module subroutine homogenization_set_phi(phi,ce)
       integer, intent(in) :: ce
       real(pReal),   intent(in) :: &
         phi
-    end subroutine damage_nonlocal_putNonLocalDamage
+    end subroutine homogenization_set_phi
-
-    module subroutine damage_nonlocal_results(ho,group)
-      integer,          intent(in) :: ho
-      character(len=*), intent(in) :: group
-    end subroutine damage_nonlocal_results
 
   end interface
 
   public ::  &
     homogenization_init, &
     materialpoint_stressAndItsTangent, &
-    thermal_conduction_getSpecificHeat, &
+    homogenization_thermal_mu_T, &
     thermal_conduction_getConductivity, &
-    thermal_conduction_getMassDensity, &
     thermal_conduction_getSource, &
     damage_nonlocal_getMobility, &
     damage_nonlocal_getSourceAndItsTangent, &
-    damage_nonlocal_putNonLocalDamage, &
+    homogenization_set_phi, &
     homogenization_thermal_setfield, &
     homogenization_thermal_T, &
     homogenization_forward, &
@@ -211,7 +203,6 @@ module homogenization
     DAMAGE_NONLOCAL_ID
 
   public :: &
-    damage_nonlocal_init, &
     damage_nonlocal_getDiffusion
 
 contains
@@ -242,8 +233,6 @@ subroutine homogenization_init()
   call mechanical_init(num_homog)
   call thermal_init()
   call damage_init()
-  call damage_nonlocal_init()
-
 
 end subroutine homogenization_init
 
@@ -259,25 +248,25 @@ subroutine materialpoint_stressAndItsTangent(dt,FEsolving_execIP,FEsolving_execE
     NiterationMPstate, &
     ip, &                                                                                            !< integration point number
     el, &                                                                                            !< element number
-    myNgrains, co, ce, ho, me, ph
+    myNgrains, co, ce, ho, en, ph
   logical :: &
     converged
   logical, dimension(2) :: &
     doneAndHappy
 
   !$OMP PARALLEL
-  !$OMP DO PRIVATE(ce,me,ho,myNgrains,NiterationMPstate,converged,doneAndHappy)
+  !$OMP DO PRIVATE(ce,en,ho,myNgrains,NiterationMPstate,converged,doneAndHappy)
   do el = FEsolving_execElem(1),FEsolving_execElem(2)
     ho = material_homogenizationAt(el)
     myNgrains = homogenization_Nconstituents(ho)
     do ip = FEsolving_execIP(1),FEsolving_execIP(2)
       ce = (el-1)*discretization_nIPs + ip
-      me = material_homogenizationMemberAt2(ce)
+      en = material_homogenizationEntry(ce)
 
       call phase_restore(ce,.false.) ! wrong name (is more a forward function)
 
-      if(homogState(ho)%sizeState > 0)  homogState(ho)%state(:,me) = homogState(ho)%state0(:,me)
+      if(homogState(ho)%sizeState > 0)  homogState(ho)%state(:,en) = homogState(ho)%state0(:,en)
-      if(damageState_h(ho)%sizeState > 0) damageState_h(ho)%state(:,me) = damageState_h(ho)%state0(:,me)
+      if(damageState_h(ho)%sizeState > 0) damageState_h(ho)%state(:,en) = damageState_h(ho)%state0(:,en)
       call damage_partition(ce)
 
       doneAndHappy = [.false.,.true.]
@@ -371,14 +360,14 @@ subroutine homogenization_results
       case(DAMAGE_NONLOCAL_ID)
         group = trim(group_base)//'/damage'
         call results_closeGroup(results_addGroup(group))
-        call damage_nonlocal_results(ho,group)
+        call damage_results(ho,group)
     end select
 
     select case(thermal_type(ho))
       case(THERMAL_CONDUCTION_ID)
         group = trim(group_base)//'/thermal'
         call results_closeGroup(results_addGroup(group))
-        call thermal_conduction_results(ho,group)
+        call thermal_results(ho,group)
     end select
 
  enddo
@@ -458,41 +447,6 @@ subroutine homogenization_restartRead(fileHandle)
 end subroutine homogenization_restartRead
 
 
-
-!--------------------------------------------------------------------------------------------------
-!> @brief module initialization
-!> @details reads in material parameters, allocates arrays, and does sanity checks
-!--------------------------------------------------------------------------------------------------
-subroutine damage_nonlocal_init
-
-  integer :: Ninstances,Nmaterialpoints,h
-  class(tNode), pointer :: &
-    num_generic, &
-    material_homogenization
-
-  print'(/,a)', ' <<<+-  damage_nonlocal init  -+>>>'; flush(6)
-
-!------------------------------------------------------------------------------------
-! read numerics parameter
-  num_generic => config_numerics%get('generic',defaultVal= emptyDict)
-  num_damage%charLength = num_generic%get_asFloat('charLength',defaultVal=1.0_pReal)
-
-  Ninstances = count(damage_type == DAMAGE_nonlocal_ID)
-
-  material_homogenization => config_material%get('homogenization')
-  do h = 1, material_homogenization%length
-    if (damage_type(h) /= DAMAGE_NONLOCAL_ID) cycle
-
-    Nmaterialpoints = count(material_homogenizationAt == h)
-    damageState_h(h)%sizeState = 1
-    allocate(damageState_h(h)%state0   (1,Nmaterialpoints), source=1.0_pReal)
-    allocate(damageState_h(h)%state    (1,Nmaterialpoints), source=1.0_pReal)
-
-  enddo
-
-end subroutine damage_nonlocal_init
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief returns homogenized non local damage diffusion tensor in reference configuration
 !--------------------------------------------------------------------------------------------------
@@ -505,12 +459,12 @@ function damage_nonlocal_getDiffusion(ce)
     ho, &
     co
 
-  ho  = material_homogenizationAt2(ce)
+  ho  = material_homogenizationID(ce)
   damage_nonlocal_getDiffusion = 0.0_pReal
 
   do co = 1, homogenization_Nconstituents(ho)
     damage_nonlocal_getDiffusion = damage_nonlocal_getDiffusion + &
-      crystallite_push33ToRef(co,ce,lattice_D(1:3,1:3,material_phaseAt2(co,ce)))
+      crystallite_push33ToRef(co,ce,lattice_D(1:3,1:3,material_phaseID(co,ce)))
   enddo
 
   damage_nonlocal_getDiffusion = &
@@ -521,14 +475,12 @@ end function damage_nonlocal_getDiffusion
 
 !--------------------------------------------------------------------------------------------------
 !> @brief parses the homogenization part from the material configuration
-! ToDo: This should be done in homogenization
 !--------------------------------------------------------------------------------------------------
 subroutine material_parseHomogenization
 
   class(tNode), pointer :: &
     material_homogenization, &
     homog, &
-    homogMech, &
     homogThermal, &
     homogDamage
 
@@ -536,23 +488,11 @@ subroutine material_parseHomogenization
 
   material_homogenization => config_material%get('homogenization')
 
-  allocate(homogenization_type(size(material_name_homogenization)), source=HOMOGENIZATION_undefined_ID)
   allocate(thermal_type(size(material_name_homogenization)),        source=THERMAL_isothermal_ID)
   allocate(damage_type (size(material_name_homogenization)),        source=DAMAGE_none_ID)
 
   do h=1, size(material_name_homogenization)
     homog => material_homogenization%get(h)
-    homogMech => homog%get('mechanical')
-    select case (homogMech%get_asString('type'))
-      case('pass')
-        homogenization_type(h) = HOMOGENIZATION_NONE_ID
-      case('isostrain')
-        homogenization_type(h) = HOMOGENIZATION_ISOSTRAIN_ID
-      case('RGC')
-        homogenization_type(h) = HOMOGENIZATION_RGC_ID
-      case default
-        call IO_error(500,ext_msg=homogMech%get_asString('type'))
-    end select
 
     if (homog%contains('thermal')) then
       homogThermal => homog%get('thermal')

src/homogenization_damage.f90

@@ -1,10 +1,17 @@
 !--------------------------------------------------------------------------------------------------
 !> @author Martin Diehl, KU Leuven
 !--------------------------------------------------------------------------------------------------
-submodule(homogenization) homogenization_damage
+submodule(homogenization) damage
 
   use lattice
 
+  interface
+
+    module subroutine pass_init
+    end subroutine pass_init
+
+  end interface
+
   type :: tDataContainer
     real(pReal), dimension(:), allocatable :: phi
   end type tDataContainer
@@ -30,19 +37,22 @@ module subroutine damage_init()
   class(tNode), pointer :: &
     configHomogenizations, &
     configHomogenization, &
-    configHomogenizationDamage
+    configHomogenizationDamage, &
+    num_generic, &
+    material_homogenization
   integer :: ho
+  integer :: Ninstances,Nmaterialpoints,h
 
 
   print'(/,a)', ' <<<+-  homogenization:damage init  -+>>>'
-  print'(/,a)', ' <<<+-  homogenization:damage:isodamage init  -+>>>'
+  print'(/,a)', ' <<<+-  homogenization:damage:pass init  -+>>>'
 
   configHomogenizations => config_material%get('homogenization')
   allocate(param(configHomogenizations%length))
   allocate(current(configHomogenizations%length))
 
   do ho = 1, configHomogenizations%length
-    allocate(current(ho)%phi(count(material_homogenizationAt2==ho)), source=1.0_pReal)
+    allocate(current(ho)%phi(count(material_homogenizationID==ho)), source=1.0_pReal)
     configHomogenization => configHomogenizations%get(ho)
     associate(prm => param(ho))
       if (configHomogenization%contains('damage')) then
@@ -58,6 +68,24 @@ module subroutine damage_init()
     end associate
   enddo
 
+!------------------------------------------------------------------------------------
+! read numerics parameter
+  num_generic => config_numerics%get('generic',defaultVal= emptyDict)
+  num_damage%charLength = num_generic%get_asFloat('charLength',defaultVal=1.0_pReal)
+
+  Ninstances = count(damage_type == DAMAGE_nonlocal_ID)
+
+  material_homogenization => config_material%get('homogenization')
+  do h = 1, material_homogenization%length
+    if (damage_type(h) /= DAMAGE_NONLOCAL_ID) cycle
+
+    Nmaterialpoints = count(material_homogenizationAt == h)
+    damageState_h(h)%sizeState = 1
+    allocate(damageState_h(h)%state0   (1,Nmaterialpoints), source=1.0_pReal)
+    allocate(damageState_h(h)%state    (1,Nmaterialpoints), source=1.0_pReal)
+
+  enddo
+
 end subroutine damage_init
 
 
@@ -69,14 +97,10 @@ module subroutine damage_partition(ce)
   real(pReal) :: phi
   integer,     intent(in) :: ce
 
-  integer :: co
 
-
+  if(damageState_h(material_homogenizationID(ce))%sizeState < 1) return
-  if(damageState_h(material_homogenizationAt2(ce))%sizeState < 1) return
+  phi = damagestate_h(material_homogenizationID(ce))%state(1,material_homogenizationEntry(ce))
-  phi     = damagestate_h(material_homogenizationAt2(ce))%state(1,material_homogenizationMemberAt2(ce))
+  call phase_damage_set_phi(phi,1,ce)
-  do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
-    call phase_damage_set_phi(phi,co,ce)
-  enddo
 
 end subroutine damage_partition
 
@@ -88,17 +112,9 @@ end subroutine damage_partition
 module function damage_nonlocal_getMobility(ce) result(M)
 
   integer, intent(in) :: ce
-  integer :: &
-    co
   real(pReal) :: M
 
-  M = 0.0_pReal
+  M = lattice_M(material_phaseID(1,ce))
-
-  do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
-    M = M + lattice_M(material_phaseAt2(co,ce))
-  enddo
-
-  M = M/real(homogenization_Nconstituents(material_homogenizationAt2(ce)),pReal)
 
 end function damage_nonlocal_getMobility
 
@@ -106,20 +122,15 @@ end function damage_nonlocal_getMobility
 !--------------------------------------------------------------------------------------------------
 !> @brief  calculates homogenized damage driving forces
 !--------------------------------------------------------------------------------------------------
-module subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ce)
+module subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, phi, ce)
 
   integer, intent(in) :: ce
-  real(pReal),   intent(in) :: &
+  real(pReal), intent(in) :: &
     phi
-  real(pReal) :: &
+  real(pReal), intent(out) :: &
-    phiDot, dPhiDot_dPhi
+    phiDot
 
-  phiDot = 0.0_pReal
+  phiDot = phase_damage_phi_dot(phi, 1, ce)
-  dPhiDot_dPhi = 0.0_pReal
-
-  call phase_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ce)
-  phiDot = phiDot/real(homogenization_Nconstituents(material_homogenizationAt2(ce)),pReal)
-  dPhiDot_dPhi = dPhiDot_dPhi/real(homogenization_Nconstituents(material_homogenizationAt2(ce)),pReal)
 
 end subroutine damage_nonlocal_getSourceAndItsTangent
 
@@ -127,26 +138,27 @@ end subroutine damage_nonlocal_getSourceAndItsTangent
 !--------------------------------------------------------------------------------------------------
 !> @brief updated nonlocal damage field with solution from damage phase field PDE
 !--------------------------------------------------------------------------------------------------
-module subroutine damage_nonlocal_putNonLocalDamage(phi,ce)
+module subroutine homogenization_set_phi(phi,ce)
 
   integer, intent(in) :: ce
   real(pReal),   intent(in) :: &
     phi
   integer :: &
     ho, &
-    me
+    en
 
-  ho = material_homogenizationAt2(ce)
+  ho = material_homogenizationID(ce)
-  me = material_homogenizationMemberAt2(ce)
+  en = material_homogenizationEntry(ce)
-  damagestate_h(ho)%state(1,me) = phi
+  damagestate_h(ho)%state(1,en) = phi
+  current(ho)%phi(en) = phi
 
-end subroutine damage_nonlocal_putNonLocalDamage
+end subroutine homogenization_set_phi
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief writes results to HDF5 output file
 !--------------------------------------------------------------------------------------------------
-module subroutine damage_nonlocal_results(ho,group)
+module subroutine damage_results(ho,group)
 
   integer,          intent(in) :: ho
   character(len=*), intent(in) :: group
@@ -163,6 +175,6 @@ module subroutine damage_nonlocal_results(ho,group)
   enddo outputsLoop
   end associate
 
-end subroutine damage_nonlocal_results
+end subroutine damage_results
 
-end submodule homogenization_damage
+end submodule damage

src/homogenization_damage_pass.f90

@@ -0,0 +1,14 @@
+!--------------------------------------------------------------------------------------------------
+!> @author Martin Diehl, KU Leuven
+!> @brief Dummy homogenization scheme for 1 constituent per material point
+!--------------------------------------------------------------------------------------------------
+submodule(homogenization:damage) damage_pass
+
+contains
+
+module subroutine pass_init
+
+
+end subroutine pass_init
+
+end submodule damage_pass

src/homogenization_mechanical.f90

@@ -7,51 +7,51 @@ submodule(homogenization) mechanical
 
   interface
 
-    module subroutine mechanical_pass_init
+    module subroutine pass_init
-    end subroutine mechanical_pass_init
+    end subroutine pass_init
 
-    module subroutine mechanical_isostrain_init
+    module subroutine isostrain_init
-    end subroutine mechanical_isostrain_init
+    end subroutine isostrain_init
 
-    module subroutine mechanical_RGC_init(num_homogMech)
+    module subroutine RGC_init(num_homogMech)
       class(tNode), pointer, intent(in) :: &
         num_homogMech                                                                               !< pointer to mechanical homogenization numerics data
-    end subroutine mechanical_RGC_init
+    end subroutine RGC_init
 
 
-    module subroutine mechanical_isostrain_partitionDeformation(F,avgF)
+    module subroutine isostrain_partitionDeformation(F,avgF)
       real(pReal),   dimension (:,:,:), intent(out) :: F                                            !< partitioned deformation gradient
       real(pReal),   dimension (3,3),   intent(in)  :: avgF                                         !< average deformation gradient at material point
-    end subroutine mechanical_isostrain_partitionDeformation
+    end subroutine isostrain_partitionDeformation
 
-    module subroutine mechanical_RGC_partitionDeformation(F,avgF,ce)
+    module subroutine RGC_partitionDeformation(F,avgF,ce)
       real(pReal),   dimension (:,:,:), intent(out) :: F                                            !< partitioned deformation gradient
       real(pReal),   dimension (3,3),   intent(in)  :: avgF                                         !< average deformation gradient at material point
       integer,                          intent(in)  :: &
         ce
-    end subroutine mechanical_RGC_partitionDeformation
+    end subroutine RGC_partitionDeformation
 
 
-    module subroutine mechanical_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
+    module subroutine isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
       real(pReal),   dimension (3,3),       intent(out) :: avgP                                     !< average stress at material point
       real(pReal),   dimension (3,3,3,3),   intent(out) :: dAvgPdAvgF                               !< average stiffness at material point
 
       real(pReal),   dimension (:,:,:),     intent(in)  :: P                                        !< partitioned stresses
       real(pReal),   dimension (:,:,:,:,:), intent(in)  :: dPdF                                     !< partitioned stiffnesses
       integer,                              intent(in)  :: ho
-    end subroutine mechanical_isostrain_averageStressAndItsTangent
+    end subroutine isostrain_averageStressAndItsTangent
 
-    module subroutine mechanical_RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
+    module subroutine RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
       real(pReal),   dimension (3,3),       intent(out) :: avgP                                     !< average stress at material point
       real(pReal),   dimension (3,3,3,3),   intent(out) :: dAvgPdAvgF                               !< average stiffness at material point
 
       real(pReal),   dimension (:,:,:),     intent(in)  :: P                                        !< partitioned stresses
       real(pReal),   dimension (:,:,:,:,:), intent(in)  :: dPdF                                     !< partitioned stiffnesses
       integer,                              intent(in)  :: ho
-    end subroutine mechanical_RGC_averageStressAndItsTangent
+    end subroutine RGC_averageStressAndItsTangent
 
 
-    module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
+    module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
       logical, dimension(2) :: doneAndHappy
       real(pReal), dimension(:,:,:),     intent(in)    :: &
         P,&                                                                                         !< partitioned stresses
@@ -61,16 +61,19 @@ submodule(homogenization) mechanical
       real(pReal),                       intent(in) :: dt                                           !< time increment
       integer,                           intent(in) :: &
         ce                                                                                          !< cell
-    end function mechanical_RGC_updateState
+    end function RGC_updateState
 
 
-    module subroutine mechanical_RGC_results(ho,group)
+    module subroutine RGC_results(ho,group)
       integer,          intent(in) :: ho                                                            !< homogenization type
       character(len=*), intent(in) :: group                                                         !< group name in HDF5 file
-    end subroutine mechanical_RGC_results
+    end subroutine RGC_results
 
   end interface
 
+  integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:),   allocatable :: &
+    homogenization_type                                                                             !< type of each homogenization
+
 contains
 
 !--------------------------------------------------------------------------------------------------
@@ -86,15 +89,17 @@ module subroutine mechanical_init(num_homog)
 
   print'(/,a)', ' <<<+-  homogenization:mechanical init  -+>>>'
 
+  call material_parseHomogenization2()
+
   allocate(homogenization_dPdF(3,3,3,3,discretization_nIPs*discretization_Nelems), source=0.0_pReal)
   homogenization_F0 = spread(math_I3,3,discretization_nIPs*discretization_Nelems)                   ! initialize to identity
   homogenization_F = homogenization_F0                                                              ! initialize to identity
   allocate(homogenization_P(3,3,discretization_nIPs*discretization_Nelems),        source=0.0_pReal)
 
   num_homogMech => num_homog%get('mech',defaultVal=emptyDict)
-  if (any(homogenization_type == HOMOGENIZATION_NONE_ID))      call mechanical_pass_init
+  if (any(homogenization_type == HOMOGENIZATION_NONE_ID))      call pass_init
-  if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call mechanical_isostrain_init
+  if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call isostrain_init
-  if (any(homogenization_type == HOMOGENIZATION_RGC_ID))       call mechanical_RGC_init(num_homogMech)
+  if (any(homogenization_type == HOMOGENIZATION_RGC_ID))       call RGC_init(num_homogMech)
 
 end subroutine mechanical_init
 
@@ -110,24 +115,24 @@ module subroutine mechanical_partition(subF,ce)
     ce
 
   integer :: co
-  real(pReal), dimension (3,3,homogenization_Nconstituents(material_homogenizationAt2(ce))) :: Fs
+  real(pReal), dimension (3,3,homogenization_Nconstituents(material_homogenizationID(ce))) :: Fs
 
 
-  chosenHomogenization: select case(homogenization_type(material_homogenizationAt2(ce)))
+  chosenHomogenization: select case(homogenization_type(material_homogenizationID(ce)))
 
     case (HOMOGENIZATION_NONE_ID) chosenHomogenization
       Fs(1:3,1:3,1) = subF
 
     case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
-      call mechanical_isostrain_partitionDeformation(Fs,subF)
+      call isostrain_partitionDeformation(Fs,subF)
 
     case (HOMOGENIZATION_RGC_ID) chosenHomogenization
-      call mechanical_RGC_partitionDeformation(Fs,subF,ce)
+      call RGC_partitionDeformation(Fs,subF,ce)
 
   end select chosenHomogenization
 
-  do co = 1,homogenization_Nconstituents(material_homogenizationAt2(ce))
+  do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
-    call phase_mechanical_setF(Fs(1:3,1:3,co),co,ce)
+    call phase_set_F(Fs(1:3,1:3,co),co,ce)
   enddo
 
 
@@ -143,37 +148,37 @@ module subroutine mechanical_homogenize(dt,ce)
   integer, intent(in) :: ce
 
   integer :: co
-  real(pReal) :: dPdFs(3,3,3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
+  real(pReal) :: dPdFs(3,3,3,3,homogenization_Nconstituents(material_homogenizationID(ce)))
-  real(pReal) :: Ps(3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
+  real(pReal) :: Ps(3,3,homogenization_Nconstituents(material_homogenizationID(ce)))
 
 
-  chosenHomogenization: select case(homogenization_type(material_homogenizationAt2(ce)))
+  chosenHomogenization: select case(homogenization_type(material_homogenizationID(ce)))
 
     case (HOMOGENIZATION_NONE_ID) chosenHomogenization
-        homogenization_P(1:3,1:3,ce)            = phase_mechanical_getP(1,ce)
+        homogenization_P(1:3,1:3,ce)            = phase_P(1,ce)
         homogenization_dPdF(1:3,1:3,1:3,1:3,ce) = phase_mechanical_dPdF(dt,1,ce)
 
     case (HOMOGENIZATION_ISOSTRAIN_ID) chosenHomogenization
-      do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+      do co = 1, homogenization_Nconstituents(material_homogenizationID(ce))
         dPdFs(:,:,:,:,co) = phase_mechanical_dPdF(dt,co,ce)
-        Ps(:,:,co) = phase_mechanical_getP(co,ce)
+        Ps(:,:,co) = phase_P(co,ce)
       enddo
-      call mechanical_isostrain_averageStressAndItsTangent(&
+      call isostrain_averageStressAndItsTangent(&
         homogenization_P(1:3,1:3,ce), &
         homogenization_dPdF(1:3,1:3,1:3,1:3,ce),&
         Ps,dPdFs, &
-        material_homogenizationAt2(ce))
+        material_homogenizationID(ce))
 
     case (HOMOGENIZATION_RGC_ID) chosenHomogenization
-      do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+      do co = 1, homogenization_Nconstituents(material_homogenizationID(ce))
         dPdFs(:,:,:,:,co) = phase_mechanical_dPdF(dt,co,ce)
-        Ps(:,:,co) = phase_mechanical_getP(co,ce)
+        Ps(:,:,co) = phase_P(co,ce)
       enddo
-      call mechanical_RGC_averageStressAndItsTangent(&
+      call RGC_averageStressAndItsTangent(&
         homogenization_P(1:3,1:3,ce), &
         homogenization_dPdF(1:3,1:3,1:3,1:3,ce),&
         Ps,dPdFs, &
-        material_homogenizationAt2(ce))
+        material_homogenizationID(ce))
 
   end select chosenHomogenization
 
@@ -195,18 +200,18 @@ module function mechanical_updateState(subdt,subF,ce) result(doneAndHappy)
   logical, dimension(2) :: doneAndHappy
 
   integer :: co
-  real(pReal) :: dPdFs(3,3,3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
+  real(pReal) :: dPdFs(3,3,3,3,homogenization_Nconstituents(material_homogenizationID(ce)))
-  real(pReal) :: Fs(3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
+  real(pReal) :: Fs(3,3,homogenization_Nconstituents(material_homogenizationID(ce)))
-  real(pReal) :: Ps(3,3,homogenization_Nconstituents(material_homogenizationAt2(ce)))
+  real(pReal) :: Ps(3,3,homogenization_Nconstituents(material_homogenizationID(ce)))
 
 
-  if (homogenization_type(material_homogenizationAt2(ce)) == HOMOGENIZATION_RGC_ID) then
+  if (homogenization_type(material_homogenizationID(ce)) == HOMOGENIZATION_RGC_ID) then
-      do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+      do co = 1, homogenization_Nconstituents(material_homogenizationID(ce))
         dPdFs(:,:,:,:,co) = phase_mechanical_dPdF(subdt,co,ce)
-        Fs(:,:,co)        = phase_mechanical_getF(co,ce)
+        Fs(:,:,co)        = phase_F(co,ce)
-        Ps(:,:,co)        = phase_mechanical_getP(co,ce)
+        Ps(:,:,co)        = phase_P(co,ce)
       enddo
-      doneAndHappy = mechanical_RGC_updateState(Ps,Fs,subF,subdt,dPdFs,ce)
+      doneAndHappy = RGC_updateState(Ps,Fs,subF,subdt,dPdFs,ce)
   else
     doneAndHappy = .true.
   endif
@@ -230,7 +235,7 @@ module subroutine mechanical_results(group_base,ho)
   select case(homogenization_type(ho))
 
     case(HOMOGENIZATION_rgc_ID)
-      call mechanical_RGC_results(ho,group)
+      call RGC_results(ho,group)
 
   end select
 
@@ -244,4 +249,38 @@ module subroutine mechanical_results(group_base,ho)
 end subroutine mechanical_results
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief parses the homogenization part from the material configuration
+!--------------------------------------------------------------------------------------------------
+subroutine material_parseHomogenization2()
+
+  class(tNode), pointer :: &
+    material_homogenization, &
+    homog, &
+    homogMech
+
+  integer :: h
+
+  material_homogenization => config_material%get('homogenization')
+
+  allocate(homogenization_type(size(material_name_homogenization)), source=HOMOGENIZATION_undefined_ID)
+
+  do h=1, size(material_name_homogenization)
+    homog => material_homogenization%get(h)
+    homogMech => homog%get('mechanical')
+    select case (homogMech%get_asString('type'))
+      case('pass')
+        homogenization_type(h) = HOMOGENIZATION_NONE_ID
+      case('isostrain')
+        homogenization_type(h) = HOMOGENIZATION_ISOSTRAIN_ID
+      case('RGC')
+        homogenization_type(h) = HOMOGENIZATION_RGC_ID
+      case default
+        call IO_error(500,ext_msg=homogMech%get_asString('type'))
+    end select
+  enddo
+
+end subroutine material_parseHomogenization2
+
+
 end submodule mechanical

src/homogenization_mechanical_RGC.f90

@@ -71,7 +71,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all necessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
-module subroutine mechanical_RGC_init(num_homogMech)
+module subroutine RGC_init(num_homogMech)
 
   class(tNode), pointer, intent(in) :: &
     num_homogMech                                                                                   !< pointer to mechanical homogenization numerics data
@@ -152,7 +152,7 @@ module subroutine mechanical_RGC_init(num_homogMech)
 
     prm%N_constituents = homogMech%get_as1dInt('cluster_size',requiredSize=3)
     if (homogenization_Nconstituents(ho) /= product(prm%N_constituents)) &
-      call IO_error(211,ext_msg='N_constituents (mechanical_RGC)')
+      call IO_error(211,ext_msg='N_constituents (RGC)')
 
     prm%xi_alpha = homogMech%get_asFloat('xi_alpha')
     prm%c_alpha  = homogMech%get_asFloat('c_alpha')
@@ -187,13 +187,13 @@ module subroutine mechanical_RGC_init(num_homogMech)
 
   enddo
 
-end subroutine mechanical_RGC_init
+end subroutine RGC_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief partitions the deformation gradient onto the constituents
 !--------------------------------------------------------------------------------------------------
-module subroutine mechanical_RGC_partitionDeformation(F,avgF,ce)
+module subroutine RGC_partitionDeformation(F,avgF,ce)
 
   real(pReal),   dimension (:,:,:), intent(out) :: F                                                !< partitioned F  per grain
 
@@ -204,12 +204,12 @@ module subroutine mechanical_RGC_partitionDeformation(F,avgF,ce)
   real(pReal), dimension(3) :: aVect,nVect
   integer,     dimension(4) :: intFace
   integer,     dimension(3) :: iGrain3
-  integer ::  iGrain,iFace,i,j,ho,me
+  integer ::  iGrain,iFace,i,j,ho,en
 
-  associate(prm => param(material_homogenizationAt2(ce)))
+  associate(prm => param(material_homogenizationID(ce)))
  
-  ho = material_homogenizationAt2(ce)
+  ho = material_homogenizationID(ce)
-  me = material_homogenizationMemberAt2(ce)
+  en = material_homogenizationEntry(ce)
 !--------------------------------------------------------------------------------------------------
 ! compute the deformation gradient of individual grains due to relaxations
   F = 0.0_pReal
@@ -217,8 +217,8 @@ module subroutine mechanical_RGC_partitionDeformation(F,avgF,ce)
     iGrain3 = grain1to3(iGrain,prm%N_constituents)
     do iFace = 1,6
       intFace = getInterface(iFace,iGrain3)                                                         ! identifying 6 interfaces of each grain
-      aVect = relaxationVector(intFace,ho,me)                                                       ! get the relaxation vectors for each interface from global relaxation vector array
+      aVect = relaxationVector(intFace,ho,en)                                                       ! get the relaxation vectors for each interface from global relaxation vector array
-      nVect = interfaceNormal(intFace,ho,me)
+      nVect = interfaceNormal(intFace,ho,en)
       forall (i=1:3,j=1:3) &
         F(i,j,iGrain) = F(i,j,iGrain) + aVect(i)*nVect(j)                                           ! calculating deformation relaxations due to interface relaxation
     enddo
@@ -227,14 +227,14 @@ module subroutine mechanical_RGC_partitionDeformation(F,avgF,ce)
 
   end associate
 
-end subroutine mechanical_RGC_partitionDeformation
+end subroutine RGC_partitionDeformation
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief update the internal state of the homogenization scheme and tell whether "done" and
 ! "happy" with result
 !--------------------------------------------------------------------------------------------------
-module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
+module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
       logical, dimension(2) :: doneAndHappy
       real(pReal), dimension(:,:,:),     intent(in)    :: &
         P,&                                                                                         !< partitioned stresses
@@ -247,7 +247,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
 
   integer, dimension(4) :: intFaceN,intFaceP,faceID
   integer, dimension(3) :: nGDim,iGr3N,iGr3P
-  integer :: ho,iNum,i,j,nIntFaceTot,iGrN,iGrP,iMun,iFace,k,l,ipert,iGrain,nGrain, me
+  integer :: ho,iNum,i,j,nIntFaceTot,iGrN,iGrP,iMun,iFace,k,l,ipert,nGrain, en
   real(pReal), dimension(3,3,size(P,3)) :: R,pF,pR,D,pD
   real(pReal), dimension(3,size(P,3))   :: NN,devNull
   real(pReal), dimension(3)             :: normP,normN,mornP,mornN
@@ -261,9 +261,9 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
     return
   endif zeroTimeStep
 
-  ho  = material_homogenizationAt2(ce)
+  ho  = material_homogenizationID(ce)
+  en = material_homogenizationEntry(ce)
 
-  me = material_homogenizationMemberAt2(ce)
   associate(stt => state(ho), st0 => state0(ho), dst => dependentState(ho), prm => param(ho))
 
 !--------------------------------------------------------------------------------------------------
@@ -278,16 +278,16 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
 ! allocate the size of the global relaxation arrays/jacobian matrices depending on the size of the cluster
   allocate(resid(3*nIntFaceTot), source=0.0_pReal)
   allocate(tract(nIntFaceTot,3), source=0.0_pReal)
-  relax  = stt%relaxationVector(:,me)
+  relax  = stt%relaxationVector(:,en)
-  drelax = stt%relaxationVector(:,me) - st0%relaxationVector(:,me)
+  drelax = stt%relaxationVector(:,en) - st0%relaxationVector(:,en)
 
 !--------------------------------------------------------------------------------------------------
 ! computing interface mismatch and stress penalty tensor for all interfaces of all grains
-  call stressPenalty(R,NN,avgF,F,ho,me)
+  call stressPenalty(R,NN,avgF,F,ho,en)
 
 !--------------------------------------------------------------------------------------------------
 ! calculating volume discrepancy and stress penalty related to overall volume discrepancy
-  call volumePenalty(D,dst%volumeDiscrepancy(me),avgF,F,nGrain)
+  call volumePenalty(D,dst%volumeDiscrepancy(en),avgF,F,nGrain)
 
 !------------------------------------------------------------------------------------------------
 ! computing the residual stress from the balance of traction at all (interior) interfaces
@@ -299,7 +299,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
     iGr3N = faceID(2:4)                                                                             ! identifying the grain ID in local coordinate system (3-dimensional index)
     iGrN = grain3to1(iGr3N,param(ho)%N_constituents)                                                ! translate the local grain ID into global coordinate system (1-dimensional index)
     intFaceN = getInterface(2*faceID(1),iGr3N)
-    normN = interfaceNormal(intFaceN,ho,me)
+    normN = interfaceNormal(intFaceN,ho,en)
 
 !--------------------------------------------------------------------------------------------------
 ! identify the right/up/front grain (+|P)
@@ -307,7 +307,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
     iGr3P(faceID(1)) = iGr3N(faceID(1))+1                                                           ! identifying the grain ID in local coordinate system (3-dimensional index)
     iGrP = grain3to1(iGr3P,param(ho)%N_constituents)                                                ! translate the local grain ID into global coordinate system (1-dimensional index)
     intFaceP = getInterface(2*faceID(1)-1,iGr3P)
-    normP = interfaceNormal(intFaceP,ho,me)
+    normP = interfaceNormal(intFaceP,ho,en)
 
 !--------------------------------------------------------------------------------------------------
 ! compute the residual of traction at the interface (in local system, 4-dimensional index)
@@ -335,9 +335,9 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
   if (residMax < num%rtol*stresMax .or. residMax < num%atol) then
     doneAndHappy = .true.
 
-    dst%mismatch(1:3,me)       = sum(NN,2)/real(nGrain,pReal)
+    dst%mismatch(1:3,en)       = sum(NN,2)/real(nGrain,pReal)
-    dst%relaxationRate_avg(me) = sum(abs(drelax))/dt/real(3*nIntFaceTot,pReal)
+    dst%relaxationRate_avg(en) = sum(abs(drelax))/dt/real(3*nIntFaceTot,pReal)
-    dst%relaxationRate_max(me) = maxval(abs(drelax))/dt
+    dst%relaxationRate_max(en) = maxval(abs(drelax))/dt
 
     return
 
@@ -363,10 +363,10 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
     iGr3N = faceID(2:4)                                                                             ! identifying the grain ID in local coordinate sytem
     iGrN = grain3to1(iGr3N,param(ho)%N_constituents)                                                ! translate into global grain ID
     intFaceN = getInterface(2*faceID(1),iGr3N)                                                      ! identifying the connecting interface in local coordinate system
-    normN = interfaceNormal(intFaceN,ho,me)
+    normN = interfaceNormal(intFaceN,ho,en)
     do iFace = 1,6
       intFaceN = getInterface(iFace,iGr3N)                                                          ! identifying all interfaces that influence relaxation of the above interface
-      mornN = interfaceNormal(intFaceN,ho,me)
+      mornN = interfaceNormal(intFaceN,ho,en)
       iMun = interface4to1(intFaceN,param(ho)%N_constituents)                                       ! translate the interfaces ID into local 4-dimensional index
       if (iMun > 0) then                                                                            ! get the corresponding tangent
         do i=1,3; do j=1,3; do k=1,3; do l=1,3
@@ -384,10 +384,10 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
     iGr3P(faceID(1)) = iGr3N(faceID(1))+1                                                           ! identifying the grain ID in local coordinate sytem
     iGrP = grain3to1(iGr3P,param(ho)%N_constituents)                                                ! translate into global grain ID
     intFaceP = getInterface(2*faceID(1)-1,iGr3P)                                                    ! identifying the connecting interface in local coordinate system
-    normP = interfaceNormal(intFaceP,ho,me)
+    normP = interfaceNormal(intFaceP,ho,en)
     do iFace = 1,6
       intFaceP = getInterface(iFace,iGr3P)                                                          ! identifying all interfaces that influence relaxation of the above interface
-      mornP = interfaceNormal(intFaceP,ho,me)
+      mornP = interfaceNormal(intFaceP,ho,en)
       iMun = interface4to1(intFaceP,param(ho)%N_constituents)                                       ! translate the interfaces ID into local 4-dimensional index
       if (iMun > 0) then                                                                            ! get the corresponding tangent
         do i=1,3; do j=1,3; do k=1,3; do l=1,3
@@ -408,9 +408,9 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
   do ipert = 1,3*nIntFaceTot
     p_relax = relax
     p_relax(ipert) = relax(ipert) + num%pPert                                                       ! perturb the relaxation vector
-    stt%relaxationVector(:,me) = p_relax
+    stt%relaxationVector(:,en) = p_relax
-    call grainDeformation(pF,avgF,ho,me)                                                            ! rain deformation from perturbed state
+    call grainDeformation(pF,avgF,ho,en)                                                            ! rain deformation from perturbed state
-    call stressPenalty(pR,DevNull,      avgF,pF,ho,me)                                              ! stress penalty due to interface mismatch from perturbed state
+    call stressPenalty(pR,DevNull,      avgF,pF,ho,en)                                              ! stress penalty due to interface mismatch from perturbed state
     call volumePenalty(pD,devNull(1,1), avgF,pF,nGrain)                                             ! stress penalty due to volume discrepancy from perturbed state
 
 !--------------------------------------------------------------------------------------------------
@@ -424,7 +424,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
       iGr3N = faceID(2:4)                                                                           ! identify the grain ID in local coordinate system (3-dimensional index)
       iGrN = grain3to1(iGr3N,param(ho)%N_constituents)                                              ! translate the local grain ID into global coordinate system (1-dimensional index)
       intFaceN = getInterface(2*faceID(1),iGr3N)                                                    ! identify the interface ID of the grain
-      normN = interfaceNormal(intFaceN,ho,me)
+      normN = interfaceNormal(intFaceN,ho,en)
 
 !--------------------------------------------------------------------------------------------------
 ! identify the right/up/front grain (+|P)
@@ -432,7 +432,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
       iGr3P(faceID(1)) = iGr3N(faceID(1))+1                                                         ! identify the grain ID in local coordinate system (3-dimensional index)
       iGrP = grain3to1(iGr3P,param(ho)%N_constituents)                                              ! translate the local grain ID into global coordinate system (1-dimensional index)
       intFaceP = getInterface(2*faceID(1)-1,iGr3P)                                                  ! identify the interface ID of the grain
-      normP = interfaceNormal(intFaceP,ho,me)
+      normP = interfaceNormal(intFaceP,ho,en)
 
 !--------------------------------------------------------------------------------------------------
 ! compute the residual stress (contribution of mismatch and volume penalties) from perturbed state
@@ -472,7 +472,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
   do i = 1,3*nIntFaceTot;do j = 1,3*nIntFaceTot
     drelax(i) = drelax(i) - jnverse(i,j)*resid(j)                                                   ! Calculate the correction for the state variable
   enddo; enddo
-  stt%relaxationVector(:,me) = relax + drelax                                                       ! Updateing the state variable for the next iteration
+  stt%relaxationVector(:,en) = relax + drelax                                                       ! Updateing the state variable for the next iteration
   if (any(abs(drelax) > num%maxdRelax)) then                                                        ! Forcing cutback when the incremental change of relaxation vector becomes too large
     doneAndHappy = [.true.,.false.]
     !$OMP CRITICAL (write2out)
@@ -488,14 +488,14 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
   !------------------------------------------------------------------------------------------------
   !> @brief calculate stress-like penalty due to deformation mismatch
   !------------------------------------------------------------------------------------------------
-  subroutine stressPenalty(rPen,nMis,avgF,fDef,ho,me)
+  subroutine stressPenalty(rPen,nMis,avgF,fDef,ho,en)
 
     real(pReal),   dimension (:,:,:), intent(out) :: rPen                                           !< stress-like penalty
     real(pReal),   dimension (:,:),   intent(out) :: nMis                                           !< total amount of mismatch
 
     real(pReal),   dimension (:,:,:), intent(in)  :: fDef                                           !< deformation gradients
     real(pReal),   dimension (3,3),   intent(in)  :: avgF                                           !< initial effective stretch tensor
-    integer,                          intent(in)  :: ho, me
+    integer,                          intent(in)  :: ho, en
 
     integer, dimension (4)   :: intFace
     integer, dimension (3)   :: iGrain3,iGNghb3,nGDim
@@ -515,7 +515,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
     ! get the correction factor the modulus of penalty stress representing the evolution of area of
     ! the interfaces due to deformations
 
-    surfCorr = surfaceCorrection(avgF,ho,me)
+    surfCorr = surfaceCorrection(avgF,ho,en)
 
     associate(prm => param(ho))
 
@@ -527,7 +527,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
 
      interfaceLoop: do iFace = 1,6
        intFace = getInterface(iFace,iGrain3)                                                        ! get the 4-dimensional index of the interface in local numbering system of the grain
-       nVect = interfaceNormal(intFace,ho,me)
+       nVect = interfaceNormal(intFace,ho,en)
        iGNghb3 = iGrain3                                                                            ! identify the neighboring grain across the interface
        iGNghb3(abs(intFace(1))) = iGNghb3(abs(intFace(1))) &
                                 + int(real(intFace(1),pReal)/real(abs(intFace(1)),pReal))
@@ -611,14 +611,14 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
   !> @brief compute the correction factor accouted for surface evolution (area change) due to
   ! deformation
   !--------------------------------------------------------------------------------------------------
-  function surfaceCorrection(avgF,ho,me)
+  function surfaceCorrection(avgF,ho,en)
 
     real(pReal), dimension(3)               :: surfaceCorrection
 
     real(pReal), dimension(3,3), intent(in) :: avgF                                                 !< average F
     integer,                     intent(in) :: &
       ho, &
-      me
+      en
     real(pReal), dimension(3,3)             :: invC
     real(pReal), dimension(3)               :: nVect
     real(pReal)  :: detF
@@ -629,7 +629,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
 
     surfaceCorrection = 0.0_pReal
     do iBase = 1,3
-      nVect = interfaceNormal([iBase,1,1,1],ho,me)
+      nVect = interfaceNormal([iBase,1,1,1],ho,en)
       do i = 1,3; do j = 1,3
         surfaceCorrection(iBase) = surfaceCorrection(iBase) + invC(i,j)*nVect(i)*nVect(j)           ! compute the component of (the inverse of) the stretch in the direction of the normal
       enddo; enddo
@@ -651,7 +651,7 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
     real(pReal), dimension(6,6) :: C
 
 
-    C = phase_homogenizedC(material_phaseAt2(grainID,ce),material_phaseMemberAt2(grainID,ce))
+    C = phase_homogenizedC(material_phaseID(grainID,ce),material_phaseEntry(grainID,ce))
     equivalentMu = lattice_equivalent_mu(C,'voigt')
 
   end function equivalentMu
@@ -661,14 +661,14 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
   !> @brief calculating the grain deformation gradient (the same with
   ! homogenization_RGC_partitionDeformation, but used only for perturbation scheme)
   !-------------------------------------------------------------------------------------------------
-  subroutine grainDeformation(F, avgF, ho, me)
+  subroutine grainDeformation(F, avgF, ho, en)
 
     real(pReal),   dimension(:,:,:), intent(out) :: F                                               !< partitioned F  per grain
 
     real(pReal),   dimension(:,:),   intent(in)  :: avgF                                            !< averaged F
     integer,                          intent(in)  :: &
       ho, &
-      me
+      en
 
     real(pReal),   dimension(3) :: aVect,nVect
     integer,       dimension(4) :: intFace
@@ -685,8 +685,8 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
       iGrain3 = grain1to3(iGrain,prm%N_constituents)
       do iFace = 1,6
         intFace = getInterface(iFace,iGrain3)
-        aVect   = relaxationVector(intFace,ho,me)
+        aVect   = relaxationVector(intFace,ho,en)
-        nVect   = interfaceNormal(intFace,ho,me)
+        nVect   = interfaceNormal(intFace,ho,en)
         forall (i=1:3,j=1:3) &
           F(i,j,iGrain) = F(i,j,iGrain) + aVect(i)*nVect(j)                                         ! effective relaxations
       enddo
@@ -697,13 +697,13 @@ module function mechanical_RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHa
 
   end subroutine grainDeformation
 
-end function mechanical_RGC_updateState
+end function RGC_updateState
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief derive average stress and stiffness from constituent quantities
 !--------------------------------------------------------------------------------------------------
-module subroutine mechanical_RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
+module subroutine RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
 
   real(pReal), dimension (3,3),        intent(out) :: avgP                                          !< average stress at material point
   real(pReal), dimension (3,3,3,3),    intent(out) :: dAvgPdAvgF                                    !< average stiffness at material point
@@ -715,13 +715,13 @@ module subroutine mechanical_RGC_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dP
   avgP       = sum(P,3)   /real(product(param(ho)%N_constituents),pReal)
   dAvgPdAvgF = sum(dPdF,5)/real(product(param(ho)%N_constituents),pReal)
 
-end subroutine mechanical_RGC_averageStressAndItsTangent
+end subroutine RGC_averageStressAndItsTangent
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief writes results to HDF5 output file
 !--------------------------------------------------------------------------------------------------
-module subroutine mechanical_RGC_results(ho,group)
+module subroutine RGC_results(ho,group)
 
   integer,          intent(in) :: ho
   character(len=*), intent(in) :: group
@@ -747,17 +747,17 @@ module subroutine mechanical_RGC_results(ho,group)
   enddo outputsLoop
   end associate
 
-end subroutine mechanical_RGC_results
+end subroutine RGC_results
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief collect relaxation vectors of an interface
 !--------------------------------------------------------------------------------------------------
-pure function relaxationVector(intFace,ho,me)
+pure function relaxationVector(intFace,ho,en)
 
   real(pReal), dimension (3)            :: relaxationVector
 
-  integer,                   intent(in) :: ho,me
+  integer,                   intent(in) :: ho,en
   integer,     dimension(4), intent(in) :: intFace                                                  !< set of interface ID in 4D array (normal and position)
 
   integer :: iNum
@@ -770,7 +770,7 @@ pure function relaxationVector(intFace,ho,me)
 
   iNum = interface4to1(intFace,prm%N_constituents)                                                  ! identify the position of the interface in global state array
   if (iNum > 0) then
-    relaxationVector = stt%relaxationVector((3*iNum-2):(3*iNum),me)
+    relaxationVector = stt%relaxationVector((3*iNum-2):(3*iNum),en)
   else
     relaxationVector = 0.0_pReal
   endif
@@ -783,14 +783,14 @@ end function relaxationVector
 !--------------------------------------------------------------------------------------------------
 !> @brief identify the normal of an interface
 !--------------------------------------------------------------------------------------------------
-pure function interfaceNormal(intFace,ho,me)
+pure function interfaceNormal(intFace,ho,en)
 
   real(pReal), dimension(3)             :: interfaceNormal
 
   integer,     dimension(4), intent(in) :: intFace                                                  !< interface ID in 4D array (normal and position)
   integer,                   intent(in) :: &
     ho, &
-    me
+    en
 
   integer :: nPos
   associate (dst => dependentState(ho))
@@ -801,7 +801,7 @@ pure function interfaceNormal(intFace,ho,me)
   nPos = abs(intFace(1))                                                                            ! identify the position of the interface in global state array
   interfaceNormal(nPos) = real(intFace(1)/abs(intFace(1)),pReal)                                    ! get the normal vector w.r.t. cluster axis
 
-  interfaceNormal = matmul(dst%orientation(1:3,1:3,me),interfaceNormal)                             ! map the normal vector into sample coordinate system (basis)
+  interfaceNormal = matmul(dst%orientation(1:3,1:3,en),interfaceNormal)                             ! map the normal vector into sample coordinate system (basis)
   
   end associate
 

src/homogenization_mechanical_isostrain.f90

@@ -26,7 +26,7 @@ contains
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all neccessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
-module subroutine mechanical_isostrain_init
+module subroutine isostrain_init
 
   integer :: &
     h, &
@@ -56,7 +56,7 @@ module subroutine mechanical_isostrain_init
       case ('avg')
         prm%mapping = average_ID
       case default
-        call IO_error(211,ext_msg='sum'//' (mechanical_isostrain)')
+        call IO_error(211,ext_msg='sum'//' (isostrain)')
     end select
 
     Nmaterialpoints = count(material_homogenizationAt == h)
@@ -68,13 +68,13 @@ module subroutine mechanical_isostrain_init
 
   enddo
 
-end subroutine mechanical_isostrain_init
+end subroutine isostrain_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief partitions the deformation gradient onto the constituents
 !--------------------------------------------------------------------------------------------------
-module subroutine mechanical_isostrain_partitionDeformation(F,avgF)
+module subroutine isostrain_partitionDeformation(F,avgF)
 
   real(pReal),   dimension (:,:,:), intent(out) :: F                                                !< partitioned deformation gradient
 
@@ -82,13 +82,13 @@ module subroutine mechanical_isostrain_partitionDeformation(F,avgF)
 
   F = spread(avgF,3,size(F,3))
 
-end subroutine mechanical_isostrain_partitionDeformation
+end subroutine isostrain_partitionDeformation
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief derive average stress and stiffness from constituent quantities
 !--------------------------------------------------------------------------------------------------
-module subroutine mechanical_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
+module subroutine isostrain_averageStressAndItsTangent(avgP,dAvgPdAvgF,P,dPdF,ho)
 
   real(pReal),   dimension (3,3),       intent(out) :: avgP                                         !< average stress at material point
   real(pReal),   dimension (3,3,3,3),   intent(out) :: dAvgPdAvgF                                   !< average stiffness at material point
@@ -110,6 +110,6 @@ module subroutine mechanical_isostrain_averageStressAndItsTangent(avgP,dAvgPdAvg
 
   end associate
 
-end subroutine mechanical_isostrain_averageStressAndItsTangent
+end subroutine isostrain_averageStressAndItsTangent
 
 end submodule isostrain

src/homogenization_mechanical_pass.f90

@@ -4,14 +4,14 @@
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief dummy homogenization homogenization scheme for 1 constituent per material point
 !--------------------------------------------------------------------------------------------------
-submodule(homogenization:mechanical) none
+submodule(homogenization:mechanical) mechanical_pass
 
 contains
 
 !--------------------------------------------------------------------------------------------------
 !> @brief allocates all necessary fields, reads information from material configuration file
 !--------------------------------------------------------------------------------------------------
-module subroutine mechanical_pass_init
+module subroutine pass_init
 
   integer :: &
     Ninstances, &
@@ -27,7 +27,7 @@ module subroutine mechanical_pass_init
     if(homogenization_type(h) /= HOMOGENIZATION_NONE_ID) cycle
 
     if(homogenization_Nconstituents(h) /= 1) &
-      call IO_error(211,ext_msg='N_constituents (mechanical_pass)')
+      call IO_error(211,ext_msg='N_constituents (pass)')
 
     Nmaterialpoints = count(material_homogenizationAt == h)
     homogState(h)%sizeState = 0
@@ -36,6 +36,6 @@ module subroutine mechanical_pass_init
 
   enddo
 
-end subroutine mechanical_pass_init
+end subroutine pass_init
 
-end submodule none
+end submodule mechanical_pass

src/homogenization_thermal.f90

@@ -5,6 +5,16 @@ submodule(homogenization) thermal
 
   use lattice
 
+  interface
+
+    module subroutine pass_init
+    end subroutine pass_init
+
+    module subroutine isotemperature_init
+    end subroutine isotemperature_init
+
+  end interface
+
   type :: tDataContainer
     real(pReal), dimension(:), allocatable :: T, dot_T
   end type tDataContainer
@@ -35,7 +45,7 @@ module subroutine thermal_init()
 
 
   print'(/,a)', ' <<<+-  homogenization:thermal init  -+>>>'
-  print'(/,a)', ' <<<+-  homogenization:thermal:isotemperature   init  -+>>>'
+  print'(/,a)', ' <<<+-  homogenization:thermal:pass init  -+>>>'
 
 
 
@@ -44,8 +54,8 @@ module subroutine thermal_init()
   allocate(current(configHomogenizations%length))
 
   do ho = 1, configHomogenizations%length
-    allocate(current(ho)%T(count(material_homogenizationAt2==ho)), source=300.0_pReal)
+    allocate(current(ho)%T(count(material_homogenizationID==ho)), source=300.0_pReal)
-    allocate(current(ho)%dot_T(count(material_homogenizationAt2==ho)), source=0.0_pReal)
+    allocate(current(ho)%dot_T(count(material_homogenizationID==ho)), source=0.0_pReal)
     configHomogenization => configHomogenizations%get(ho)
     associate(prm => param(ho))
       if (configHomogenization%contains('thermal')) then
@@ -75,9 +85,9 @@ module subroutine thermal_partition(ce)
   integer :: co
 
 
-  T     = current(material_homogenizationAt2(ce))%T(material_homogenizationMemberAt2(ce))
+  T     = current(material_homogenizationID(ce))%T(material_homogenizationEntry(ce))
-  dot_T = current(material_homogenizationAt2(ce))%dot_T(material_homogenizationMemberAt2(ce))
+  dot_T = current(material_homogenizationID(ce))%dot_T(material_homogenizationEntry(ce))
-  do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+  do co = 1, homogenization_Nconstituents(material_homogenizationID(ce))
     call phase_thermal_setField(T,dot_T,co,ce)
   enddo
 
@@ -109,19 +119,29 @@ module function thermal_conduction_getConductivity(ce) result(K)
 
   K = 0.0_pReal
 
-  do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+  do co = 1, homogenization_Nconstituents(material_homogenizationID(ce))
-    K = K + crystallite_push33ToRef(co,ce,lattice_K(:,:,material_phaseAt2(co,ce)))
+    K = K + crystallite_push33ToRef(co,ce,lattice_K(:,:,material_phaseID(co,ce)))
   enddo
 
-  K = K / real(homogenization_Nconstituents(material_homogenizationAt2(ce)),pReal)
+  K = K / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
 
 end function thermal_conduction_getConductivity
 
 
+module function homogenization_thermal_mu_T(ce) result(mu_T)
+  
+  integer, intent(in) :: ce
+  real(pReal) :: mu_T
+
+  mu_T = c_P(ce) * rho(ce)
+
+end function homogenization_thermal_mu_T
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief returns homogenized specific heat capacity
 !--------------------------------------------------------------------------------------------------
-module function thermal_conduction_getSpecificHeat(ce) result(c_P)
+function c_P(ce)
 
   integer, intent(in) :: ce
   real(pReal) :: c_P
@@ -129,21 +149,20 @@ module function thermal_conduction_getSpecificHeat(ce) result(c_P)
   integer :: co
 
 
-  c_P = 0.0_pReal
+  c_P = lattice_c_p(material_phaseID(1,ce))
-
+  do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
-  do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+    c_P = c_P + lattice_c_p(material_phaseID(co,ce))
-    c_P = c_P + lattice_c_p(material_phaseAt2(co,ce))
   enddo
 
-  c_P = c_P / real(homogenization_Nconstituents(material_homogenizationAt2(ce)),pReal)
+  c_P = c_P / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
 
-end function thermal_conduction_getSpecificHeat
+end function c_P
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief returns homogenized mass density
 !--------------------------------------------------------------------------------------------------
-module function thermal_conduction_getMassDensity(ce) result(rho)
+function rho(ce)
 
   integer, intent(in) :: ce
   real(pReal) :: rho
@@ -151,15 +170,14 @@ module function thermal_conduction_getMassDensity(ce) result(rho)
   integer :: co
 
 
-  rho = 0.0_pReal
+  rho = lattice_rho(material_phaseID(1,ce))
-
+  do co = 2, homogenization_Nconstituents(material_homogenizationID(ce))
-  do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+    rho = rho + lattice_rho(material_phaseID(co,ce))
-    rho = rho + lattice_rho(material_phaseAt2(co,ce))
   enddo
 
-  rho = rho / real(homogenization_Nconstituents(material_homogenizationAt2(ce)),pReal)
+  rho = rho / real(homogenization_Nconstituents(material_homogenizationID(ce)),pReal)
 
-end function thermal_conduction_getMassDensity
+end function rho
 
 
 
@@ -172,8 +190,8 @@ module subroutine homogenization_thermal_setField(T,dot_T, ce)
   real(pReal),   intent(in) :: T, dot_T
 
 
-  current(material_homogenizationAt2(ce))%T(material_homogenizationMemberAt2(ce)) = T
+  current(material_homogenizationID(ce))%T(material_homogenizationEntry(ce)) = T
-  current(material_homogenizationAt2(ce))%dot_T(material_homogenizationMemberAt2(ce)) = dot_T
+  current(material_homogenizationID(ce))%dot_T(material_homogenizationEntry(ce)) = dot_T
 
 
 end subroutine homogenization_thermal_setField
@@ -183,7 +201,7 @@ end subroutine homogenization_thermal_setField
 !--------------------------------------------------------------------------------------------------
 !> @brief writes results to HDF5 output file
 !--------------------------------------------------------------------------------------------------
-module subroutine thermal_conduction_results(ho,group)
+module subroutine thermal_results(ho,group)
 
   integer,          intent(in) :: ho
   character(len=*), intent(in) :: group
@@ -199,7 +217,7 @@ module subroutine thermal_conduction_results(ho,group)
     enddo outputsLoop
   end associate
 
-end subroutine thermal_conduction_results
+end subroutine thermal_results
 
 
 module function homogenization_thermal_T(ce) result(T)
@@ -207,7 +225,7 @@ module function homogenization_thermal_T(ce) result(T)
   integer, intent(in) :: ce
   real(pReal) :: T
 
-  T = current(material_homogenizationAt2(ce))%T(material_homogenizationMemberAt2(ce))
+  T = current(material_homogenizationID(ce))%T(material_homogenizationEntry(ce))
 
 end function homogenization_thermal_T
 

src/homogenization_thermal_isotemperature.f90

@@ -0,0 +1,14 @@
+!--------------------------------------------------------------------------------------------------
+!> @author Martin Diehl, KU Leuven
+!> @brief Dummy homogenization scheme for 1 constituent per material point
+!--------------------------------------------------------------------------------------------------
+submodule(homogenization:thermal) isotemperature
+
+contains
+
+module subroutine isotemperature_init
+
+
+end subroutine isotemperature_init
+
+end submodule isotemperature

src/homogenization_thermal_pass.f90

@@ -0,0 +1,14 @@
+!--------------------------------------------------------------------------------------------------
+!> @author Martin Diehl, KU Leuven
+!> @brief Dummy homogenization scheme for 1 constituent per material point
+!--------------------------------------------------------------------------------------------------
+submodule(homogenization:thermal) thermal_pass
+
+contains
+
+module subroutine pass_init
+
+
+end subroutine pass_init
+
+end submodule thermal_pass

src/material.f90

@@ -28,14 +28,14 @@ module material
 
   integer, dimension(:),     allocatable, public, protected :: &                                    ! (elem)
     material_homogenizationAt, &                                                                    !< homogenization ID of each element
-    material_homogenizationAt2, &                                                                   !< per cell
+    material_homogenizationID, &                                                                    !< per cell
-    material_homogenizationMemberAt2                                                                !< cell
+    material_homogenizationEntry                                                                    !< cell
   integer, dimension(:,:),   allocatable :: &                                                       ! (ip,elem)
     material_homogenizationMemberAt                                                                 !< position of the element within its homogenization instance
   integer, dimension(:,:),   allocatable, public, protected :: &                                    ! (constituent,elem)
     material_phaseAt, &                                                                             !< phase ID of each element
-    material_phaseAt2, &                                                                            !< per constituent,cell
+    material_phaseID, &                                                                             !< per constituent,cell
-    material_phaseMemberAt2                                                                         !< per constituent, cell
+    material_phaseEntry                                                                             !< per constituent, cell
   integer, dimension(:,:,:), allocatable, public, protected :: &                                    ! (constituent,IP,elem)
     material_phaseMemberAt                                                                          !< position of the element within its phase instance
 
@@ -117,10 +117,10 @@ subroutine material_parseMaterial
   allocate(material_phaseMemberAt(homogenization_maxNconstituents,discretization_nIPs,discretization_Nelems),source=0)
 
 
-  allocate(material_homogenizationAt2(discretization_nIPs*discretization_Nelems),source=0)
+  allocate(material_homogenizationID(discretization_nIPs*discretization_Nelems),source=0)
-  allocate(material_homogenizationMemberAt2(discretization_nIPs*discretization_Nelems),source=0)
+  allocate(material_homogenizationEntry(discretization_nIPs*discretization_Nelems),source=0)
-  allocate(material_phaseAt2(homogenization_maxNconstituents,discretization_nIPs*discretization_Nelems),source=0)
+  allocate(material_phaseID(homogenization_maxNconstituents,discretization_nIPs*discretization_Nelems),source=0)
-  allocate(material_phaseMemberAt2(homogenization_maxNconstituents,discretization_nIPs*discretization_Nelems),source=0)
+  allocate(material_phaseEntry(homogenization_maxNconstituents,discretization_nIPs*discretization_Nelems),source=0)
 
   do el = 1, discretization_Nelems
     material     => materials%get(discretization_materialAt(el))
@@ -131,8 +131,8 @@ subroutine material_parseMaterial
       ce = (el-1)*discretization_nIPs + ip
       counterHomogenization(material_homogenizationAt(el)) = counterHomogenization(material_homogenizationAt(el)) + 1
       material_homogenizationMemberAt(ip,el)               = counterHomogenization(material_homogenizationAt(el))
-      material_homogenizationAt2(ce)       = material_homogenizationAt(el)
+      material_homogenizationID(ce)    = material_homogenizationAt(el)
-      material_homogenizationMemberAt2(ce) = material_homogenizationMemberAt(ip,el)
+      material_homogenizationEntry(ce) = material_homogenizationMemberAt(ip,el)
     enddo
 
     frac = 0.0_pReal
@@ -146,8 +146,8 @@ subroutine material_parseMaterial
         counterPhase(material_phaseAt(co,el)) = counterPhase(material_phaseAt(co,el)) + 1
         material_phaseMemberAt(co,ip,el)       = counterPhase(material_phaseAt(co,el))
 
-        material_phaseAt2(co,ce)       = material_phaseAt(co,el)
+        material_phaseID(co,ce)    = material_phaseAt(co,el)
-        material_phaseMemberAt2(co,ce) = material_phaseMemberAt(co,ip,el)
+        material_phaseEntry(co,ce) = material_phaseMemberAt(co,ip,el)
       enddo
 
     enddo

src/mesh/DAMASK_mesh.f90

@@ -85,8 +85,8 @@ program DAMASK_mesh
   stagItMax  = num_mesh%get_asInt('maxStaggeredIter',defaultVal=10)
   maxCutBack = num_mesh%get_asInt('maxCutBack',defaultVal=3)
 
-  if (stagItMax < 0)    call IO_error(301,ext_msg='maxStaggeredIter')
+  if (stagItMax < 0)  call IO_error(301,ext_msg='maxStaggeredIter')
-  if (maxCutBack < 0)   call IO_error(301,ext_msg='maxCutBack')
+  if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack')
 
 ! reading basic information from load case file and allocate data structure containing load cases
   call DMGetDimension(geomMesh,dimPlex,ierr)                                                        !< dimension of mesh (2D or 3D)

src/phase.f90

@@ -100,14 +100,12 @@ module phase
       integer,          intent(in) :: ph
     end subroutine damage_results
 
-    module subroutine mechanical_windForward(ph,me)
-      integer, intent(in) :: ph, me
-    end subroutine mechanical_windForward
-
-
     module subroutine mechanical_forward()
     end subroutine mechanical_forward
 
+    module subroutine damage_forward()
+    end subroutine damage_forward
+
     module subroutine thermal_forward()
     end subroutine thermal_forward
 
@@ -147,20 +145,20 @@ module phase
       real(pReal), dimension(3,3) :: L_p
     end function mechanical_L_p
 
-    module function phase_mechanical_getF(co,ce) result(F)
+    module function phase_F(co,ce) result(F)
       integer, intent(in) :: co, ce
       real(pReal), dimension(3,3) :: F
-    end function phase_mechanical_getF
+    end function phase_F
 
     module function mechanical_F_e(ph,me) result(F_e)
       integer, intent(in) :: ph,me
       real(pReal), dimension(3,3) :: F_e
     end function mechanical_F_e
 
-    module function phase_mechanical_getP(co,ce) result(P)
+    module function phase_P(co,ce) result(P)
       integer, intent(in) :: co, ce
       real(pReal), dimension(3,3) :: P
-    end function phase_mechanical_getP
+    end function phase_P
 
     module function phase_damage_get_phi(co,ip,el) result(phi)
       integer, intent(in) :: co, ip, el
@@ -183,10 +181,10 @@ module phase
     end function damage_phi
 
 
-    module subroutine phase_mechanical_setF(F,co,ce)
+    module subroutine phase_set_F(F,co,ce)
       real(pReal), dimension(3,3), intent(in) :: F
       integer, intent(in) :: co, ce
-    end subroutine phase_mechanical_setF
+    end subroutine phase_set_F
 
     module subroutine phase_thermal_setField(T,dot_T, co,ce)
       real(pReal), intent(in) :: T, dot_T
@@ -229,14 +227,13 @@ module phase
     end function phase_homogenizedC
 
 
-    module subroutine phase_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ce)
+    module function phase_damage_phi_dot(phi,co,ce) result(phi_dot)
-      integer, intent(in) :: ce
+      integer, intent(in) :: ce,co
       real(pReal), intent(in) :: &
         phi                                                                                         !< damage parameter
-      real(pReal), intent(inout) :: &
+      real(pReal) :: &
-        phiDot, &
+        phi_dot
-        dPhiDot_dPhi
+    end function phase_damage_phi_dot
-    end subroutine phase_damage_getRateAndItsTangents
 
     module subroutine phase_thermal_getRate(TDot, ph,me)
       integer, intent(in) :: ph, me
@@ -261,7 +258,7 @@ module phase
     end subroutine plastic_dependentState
 
 
-    module subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ph,me)
+    module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,me)
       integer, intent(in) :: ph, me
       real(pReal),   intent(in),  dimension(3,3) :: &
         S
@@ -269,9 +266,9 @@ module phase
         Ld                                                                                          !< damage velocity gradient
       real(pReal),   intent(out), dimension(3,3,3,3) :: &
         dLd_dTstar                                                                                  !< derivative of Ld with respect to Tstar (4th-order tensor)
-    end subroutine kinematics_cleavage_opening_LiAndItsTangent
+    end subroutine damage_anisobrittle_LiAndItsTangent
 
-    module subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ph,me)
+    module subroutine damage_isoductile_LiAndItsTangent(Ld, dLd_dTstar, S, ph,me)
       integer, intent(in) :: ph, me
       real(pReal),   intent(in),  dimension(3,3) :: &
         S
@@ -279,7 +276,7 @@ module phase
         Ld                                                                                          !< damage velocity gradient
       real(pReal),   intent(out), dimension(3,3,3,3) :: &
         dLd_dTstar                                                                                  !< derivative of Ld with respect to Tstar (4th-order tensor)
-    end subroutine kinematics_slipplane_opening_LiAndItsTangent
+    end subroutine damage_isoductile_LiAndItsTangent
 
   end interface
 
@@ -303,7 +300,7 @@ module phase
   public :: &
     phase_init, &
     phase_homogenizedC, &
-    phase_damage_getRateAndItsTangents, &
+    phase_damage_phi_dot, &
     phase_thermal_getRate, &
     phase_results, &
     phase_allocateState, &
@@ -323,21 +320,19 @@ module phase
     phase_thermal_setField, &
     phase_damage_set_phi, &
     phase_damage_get_phi, &
-    phase_mechanical_getP, &
+    phase_P, &
-    phase_mechanical_setF, &
+    phase_set_F, &
-    phase_mechanical_getF, &
+    phase_F
-    phase_windForward
 
 contains
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Initialze constitutive models for individual physics
+!> @brief Initialize constitutive models for individual physics
 !--------------------------------------------------------------------------------------------------
 subroutine phase_init
 
   integer :: &
-    ph, &                                                                                            !< counter in phase loop
+    ph
-    so                                                                                               !< counter in source loop
   class (tNode), pointer :: &
     debug_constitutive, &
     materials, &
@@ -382,12 +377,12 @@ end subroutine phase_init
 !> @brief Allocate the components of the state structure for a given phase
 !--------------------------------------------------------------------------------------------------
 subroutine phase_allocateState(state, &
-                               Nconstituents,sizeState,sizeDotState,sizeDeltaState)
+                               NEntries,sizeState,sizeDotState,sizeDeltaState)
 
   class(tState), intent(out) :: &
     state
   integer, intent(in) :: &
-    Nconstituents, &
+    NEntries, &
     sizeState, &
     sizeDotState, &
     sizeDeltaState
@@ -398,13 +393,13 @@ subroutine phase_allocateState(state, &
   state%sizeDeltaState   = sizeDeltaState
   state%offsetDeltaState = sizeState-sizeDeltaState                                                 ! deltaState occupies latter part of state by definition
 
-  allocate(state%atol             (sizeState),               source=0.0_pReal)
+  allocate(state%atol             (sizeState),          source=0.0_pReal)
-  allocate(state%state0           (sizeState,Nconstituents), source=0.0_pReal)
+  allocate(state%state0           (sizeState,NEntries), source=0.0_pReal)
-  allocate(state%state            (sizeState,Nconstituents), source=0.0_pReal)
+  allocate(state%state            (sizeState,NEntries), source=0.0_pReal)
 
-  allocate(state%dotState      (sizeDotState,Nconstituents), source=0.0_pReal)
+  allocate(state%dotState      (sizeDotState,NEntries), source=0.0_pReal)
 
-  allocate(state%deltaState  (sizeDeltaState,Nconstituents), source=0.0_pReal)
+  allocate(state%deltaState  (sizeDeltaState,NEntries), source=0.0_pReal)
 
 
 end subroutine phase_allocateState
@@ -422,10 +417,10 @@ subroutine phase_restore(ce,includeL)
     co
 
 
-  do co = 1,homogenization_Nconstituents(material_homogenizationAt2(ce))
+  do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
-    if (damageState(material_phaseAt2(co,ce))%sizeState > 0) &
+    if (damageState(material_phaseID(co,ce))%sizeState > 0) &
-    damageState(material_phaseAt2(co,ce))%state( :,material_phasememberAt2(co,ce)) = &
+    damageState(material_phaseID(co,ce))%state( :,material_phaseEntry(co,ce)) = &
-      damageState(material_phaseAt2(co,ce))%state0(:,material_phasememberAt2(co,ce))
+      damageState(material_phaseID(co,ce))%state0(:,material_phaseEntry(co,ce))
   enddo
 
   call mechanical_restore(ce,includeL)
@@ -435,21 +430,13 @@ end subroutine phase_restore
 
 !--------------------------------------------------------------------------------------------------
 !> @brief Forward data after successful increment.
-! ToDo: Any guessing for the current states possible?
 !--------------------------------------------------------------------------------------------------
 subroutine phase_forward()
 
-  integer :: ph
-
-
   call mechanical_forward()
+  call damage_forward()
   call thermal_forward()
 
-  do ph = 1, size(damageState)
-    if (damageState(ph)%sizeState > 0) &
-      damageState(ph)%state0 = damageState(ph)%state
-  enddo
-
 end subroutine phase_forward
 
 
@@ -484,11 +471,9 @@ subroutine crystallite_init()
 
   integer :: &
     ph, &
-    me, &
     co, &                                                                                           !< counter in integration point component loop
     ip, &                                                                                           !< counter in integration point loop
     el, &                                                                                           !< counter in element loop
-    so, &
     cMax, &                                                                                         !< maximum number of  integration point components
     iMax, &                                                                                         !< maximum number of integration points
     eMax                                                                                            !< maximum number of elements
@@ -550,12 +535,10 @@ subroutine crystallite_init()
   flush(IO_STDOUT)
 
 
-  !$OMP PARALLEL DO PRIVATE(ph,me)
+  !$OMP PARALLEL DO
   do el = 1, size(material_phaseMemberAt,3)
     do ip = 1, size(material_phaseMemberAt,2)
       do co = 1,homogenization_Nconstituents(material_homogenizationAt(el))
-        ph = material_phaseAt(co,el)
-        me = material_phaseMemberAt(co,ip,el)
         call crystallite_orientations(co,ip,el)
         call plastic_dependentState(co,ip,el)                                          ! update dependent state variables to be consistent with basic states
      enddo
@@ -567,34 +550,6 @@ subroutine crystallite_init()
 end subroutine crystallite_init
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief Wind homog inc forward.
-!--------------------------------------------------------------------------------------------------
-subroutine phase_windForward(ip,el)
-
-  integer, intent(in) :: &
-    ip, &                                                                                            !< integration point number
-    el                                                                                               !< element number
-
-  integer :: &
-    co, &                                                                                            !< constituent number
-    so, ph, me
-
-
-  do co = 1,homogenization_Nconstituents(material_homogenizationAt(el))
-    ph = material_phaseAt(co,el)
-    me = material_phaseMemberAt(co,ip,el)
-
-    call mechanical_windForward(ph,me)
-
-    if(damageState(ph)%sizeState > 0) damageState(ph)%state0(:,me) = damageState(ph)%state(:,me)
-
-
-  enddo
-
-end subroutine phase_windForward
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief calculates orientations
 !--------------------------------------------------------------------------------------------------
@@ -629,11 +584,11 @@ function crystallite_push33ToRef(co,ce, tensor33)
   real(pReal), dimension(3,3) :: crystallite_push33ToRef
 
   real(pReal), dimension(3,3)             :: T
-  integer :: ph, me
+  integer :: ph, en
 
-  ph = material_phaseAt2(co,ce)
+  ph = material_phaseID(co,ce)
-  me = material_phaseMemberAt2(co,ce)
+  en = material_phaseEntry(co,ce)
-  T = matmul(material_orientation0(co,ph,me)%asMatrix(),transpose(math_inv33(phase_mechanical_getF(co,ce)))) ! ToDo: initial orientation correct?
+  T = matmul(material_orientation0(co,ph,en)%asMatrix(),transpose(math_inv33(phase_F(co,ce)))) ! ToDo: initial orientation correct?
 
   crystallite_push33ToRef = matmul(transpose(T),matmul(tensor33,T))
 
@@ -658,8 +613,7 @@ end function converged
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Write current  restart information (Field and constitutive data) to file.
+!> @brief Write restart data to file.
-! ToDo: Merge data into one file for MPI
 !--------------------------------------------------------------------------------------------------
 subroutine phase_restartWrite(fileHandle)
 
@@ -687,8 +641,7 @@ end subroutine phase_restartWrite
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Read data for restart
+!> @brief Read restart data from file.
-! ToDo: Merge data into one file for MPI
 !--------------------------------------------------------------------------------------------------
 subroutine phase_restartRead(fileHandle)
 

src/phase_damage.f90

@@ -1,7 +1,7 @@
 !----------------------------------------------------------------------------------------------------
 !> @brief internal microstructure state for all damage sources and kinematics constitutive models
 !----------------------------------------------------------------------------------------------------
-submodule(phase) damagee
+submodule(phase) damage
   enum, bind(c); enumerator :: &
     DAMAGE_UNDEFINED_ID, &
     DAMAGE_ISOBRITTLE_ID, &
@@ -65,43 +65,6 @@ submodule(phase) damagee
       integer, intent(in) :: ph,me
     end subroutine isoductile_dotState
 
-
-    module subroutine anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, ph, me)
-      integer, intent(in) :: ph,me
-      real(pReal),  intent(in) :: &
-        phi                                                                                           !< damage parameter
-      real(pReal),  intent(out) :: &
-        localphiDot, &
-        dLocalphiDot_dPhi
-    end subroutine anisobrittle_getRateAndItsTangent
-
-    module subroutine anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, ph,me)
-      integer, intent(in) :: ph,me
-      real(pReal),  intent(in) :: &
-        phi                                                                                           !< damage parameter
-      real(pReal),  intent(out) :: &
-        localphiDot, &
-        dLocalphiDot_dPhi
-    end subroutine anisoductile_getRateAndItsTangent
-
-    module subroutine isobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, ph,me)
-      integer, intent(in) :: ph,me
-      real(pReal),  intent(in) :: &
-        phi                                                                                           !< damage parameter
-      real(pReal),  intent(out) :: &
-        localphiDot, &
-        dLocalphiDot_dPhi
-    end subroutine isobrittle_getRateAndItsTangent
-
-    module subroutine isoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, ph,me)
-      integer, intent(in) :: ph,me
-      real(pReal),  intent(in) :: &
-        phi                                                                                           !< damage parameter
-      real(pReal),  intent(out) :: &
-        localphiDot, &
-        dLocalphiDot_dPhi
-    end subroutine isoductile_getRateAndItsTangent
-
     module subroutine anisobrittle_results(phase,group)
       integer,          intent(in) :: phase
       character(len=*), intent(in) :: group
@@ -151,7 +114,7 @@ module subroutine damage_init
 
   do ph = 1,phases%length
 
-    Nmembers = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseID == ph)
 
     allocate(current(ph)%phi(Nmembers),source=1.0_pReal)
     allocate(current(ph)%d_phi_d_dot_phi(Nmembers),source=0.0_pReal)
@@ -179,53 +142,30 @@ end subroutine damage_init
 !----------------------------------------------------------------------------------------------
 !< @brief returns local part of nonlocal damage driving force
 !----------------------------------------------------------------------------------------------
-module subroutine phase_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ce)
+module function phase_damage_phi_dot(phi,co,ce) result(phi_dot)
 
-  integer, intent(in) :: ce
+  integer, intent(in) :: ce,co
   real(pReal), intent(in) :: &
     phi                                                                                             !< damage parameter
-  real(pReal), intent(inout) :: &
-    phiDot, &
-    dPhiDot_dPhi
-
   real(pReal) :: &
-    localphiDot, &
+    phi_dot
-    dLocalphiDot_dPhi
+
   integer :: &
     ph, &
-    co, &
+    en
-    me
 
-   phiDot = 0.0_pReal
+  ph = material_phaseID(co,ce)
-   dPhiDot_dPhi = 0.0_pReal
+  en = material_phaseEntry(co,ce)
 
-   do co = 1, homogenization_Nconstituents(material_homogenizationAt2(ce))
+  select case(phase_source(ph))
-     ph = material_phaseAt2(co,ce)
+    case(DAMAGE_ISOBRITTLE_ID,DAMAGE_ISODUCTILE_ID,DAMAGE_ANISOBRITTLE_ID,DAMAGE_ANISODUCTILE_ID)
-     me = material_phasememberAt2(co,ce)
+      phi_dot = 1.0_pReal &
+              - phi*damageState(ph)%state(1,en)
+    case default
+      phi_dot = 0.0_pReal
+  end select
 
-       select case(phase_source(ph))
+end function phase_damage_phi_dot
-         case (DAMAGE_ISOBRITTLE_ID)
-           call isobrittle_getRateAndItsTangent  (localphiDot, dLocalphiDot_dPhi, phi, ph, me)
-
-         case (DAMAGE_ISODUCTILE_ID)
-           call isoductile_getRateAndItsTangent  (localphiDot, dLocalphiDot_dPhi, phi, ph, me)
-
-         case (DAMAGE_ANISOBRITTLE_ID)
-           call anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, ph, me)
-
-         case (DAMAGE_ANISODUCTILE_ID)
-           call anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, ph, me)
-
-         case default
-         localphiDot = 0.0_pReal
-         dLocalphiDot_dPhi = 0.0_pReal
-
-      end select
-      phiDot = phiDot + localphiDot
-      dPhiDot_dPhi = dPhiDot_dPhi + dLocalphiDot_dPhi
-  enddo
-
-end subroutine phase_damage_getRateAndItsTangents
 
 
 
@@ -477,7 +417,7 @@ module subroutine phase_damage_set_phi(phi,co,ce)
   integer, intent(in) :: ce, co
 
 
-  current(material_phaseAt2(co,ce))%phi(material_phaseMemberAt2(co,ce)) = phi
+  current(material_phaseID(co,ce))%phi(material_phaseEntry(co,ce)) = phi
 
 end subroutine phase_damage_set_phi
 
@@ -503,4 +443,21 @@ module function damage_phi(ph,me) result(phi)
 end function damage_phi
 
 
-end submodule damagee
+
+!--------------------------------------------------------------------------------------------------
+!> @brief Forward data after successful increment.
+!--------------------------------------------------------------------------------------------------
+module subroutine damage_forward()
+
+  integer :: ph
+
+
+  do ph = 1, size(damageState)
+    if (damageState(ph)%sizeState > 0) &
+      damageState(ph)%state0 = damageState(ph)%state
+  enddo
+
+end subroutine damage_forward
+
+
+end submodule damage

src/phase_damage_anisobrittle.f90

@@ -4,7 +4,7 @@
 !> @brief material subroutine incorporating anisotropic brittle damage source mechanism
 !> @details to be done
 !--------------------------------------------------------------------------------------------------
-submodule (phase:damagee) anisobrittle
+submodule (phase:damage) anisobrittle
 
   type :: tParameters                                                                               !< container type for internal constitutive parameters
     real(pReal) :: &
@@ -120,9 +120,6 @@ module subroutine anisobrittle_dotState(S, ph,me)
     S
 
   integer :: &
-    sourceOffset, &
-    damageOffset, &
-    homog, &
     i
   real(pReal) :: &
     traction_d, traction_t, traction_n, traction_crit
@@ -148,29 +145,6 @@ module subroutine anisobrittle_dotState(S, ph,me)
 end subroutine anisobrittle_dotState
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns local part of nonlocal damage driving force
-!--------------------------------------------------------------------------------------------------
-module subroutine anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, ph, me)
-
-  integer, intent(in) :: &
-    ph, &
-    me
-  real(pReal),  intent(in) :: &
-    phi
-  real(pReal),  intent(out) :: &
-    localphiDot, &
-    dLocalphiDot_dPhi
-
-
-  dLocalphiDot_dPhi = -damageState(ph)%state(1,me)
-
-  localphiDot = 1.0_pReal &
-              + dLocalphiDot_dPhi*phi
-
-end subroutine anisobrittle_getRateAndItsTangent
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief writes results to HDF5 output file
 !--------------------------------------------------------------------------------------------------
@@ -197,7 +171,7 @@ end subroutine anisobrittle_results
 !--------------------------------------------------------------------------------------------------
 !> @brief  contains the constitutive equation for calculating the velocity gradient
 !--------------------------------------------------------------------------------------------------
-module subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ph,me)
+module subroutine damage_anisobrittle_LiAndItsTangent(Ld, dLd_dTstar, S, ph,me)
 
   integer, intent(in) :: &
     ph,me
@@ -253,6 +227,6 @@ module subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S,
   enddo
   end associate
 
-end subroutine kinematics_cleavage_opening_LiAndItsTangent
+end subroutine damage_anisobrittle_LiAndItsTangent
 
 end submodule anisobrittle

src/phase_damage_anisoductile.f90

@@ -4,7 +4,7 @@
 !> @brief material subroutine incorporating anisotropic ductile damage source mechanism
 !> @details to be done
 !--------------------------------------------------------------------------------------------------
-submodule(phase:damagee) anisoductile
+submodule(phase:damage) anisoductile
 
   type :: tParameters                                                                               !< container type for internal constitutive parameters
     real(pReal) :: &
@@ -35,7 +35,7 @@ module function anisoductile_init() result(mySources)
     pl, &
     sources, &
     src
-  integer :: Ninstances,Nmembers,p
+  integer :: Ninstances,Nmembers,ph
   integer, dimension(:), allocatable :: N_sl
   character(len=pStringLen) :: extmsg = ''
 
@@ -50,15 +50,15 @@ module function anisoductile_init() result(mySources)
   phases => config_material%get('phase')
   allocate(param(phases%length))
 
-  do p = 1, phases%length
+  do ph = 1, phases%length
-    if(mySources(p)) then
+    if(mySources(ph)) then
-      phase => phases%get(p)
+      phase => phases%get(ph)
       mech  => phase%get('mechanical')
       pl    => mech%get('plastic')
       sources => phase%get('damage')
 
 
-        associate(prm  => param(p))
+        associate(prm  => param(ph))
         src => sources%get(1)
 
         N_sl           = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
@@ -78,10 +78,10 @@ module function anisoductile_init() result(mySources)
         if (prm%q              <= 0.0_pReal)  extmsg = trim(extmsg)//' q'
         if (any(prm%gamma_crit <  0.0_pReal)) extmsg = trim(extmsg)//' gamma_crit'
 
-        Nmembers=count(material_phaseAt2==p)
+        Nmembers=count(material_phaseID==ph)
-        call phase_allocateState(damageState(p),Nmembers,1,1,0)
+        call phase_allocateState(damageState(ph),Nmembers,1,1,0)
-        damageState(p)%atol = src%get_asFloat('anisoDuctile_atol',defaultVal=1.0e-3_pReal)
+        damageState(ph)%atol = src%get_asFloat('anisoDuctile_atol',defaultVal=1.0e-3_pReal)
-        if(any(damageState(p)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' anisoductile_atol'
+        if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' anisoductile_atol'
 
         end associate
 
@@ -113,29 +113,6 @@ module subroutine anisoductile_dotState(ph,me)
 end subroutine anisoductile_dotState
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns local part of nonlocal damage driving force
-!--------------------------------------------------------------------------------------------------
-module subroutine anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, ph,me)
-
-  integer, intent(in) :: &
-    ph, &
-    me
-  real(pReal),  intent(in) :: &
-    phi
-  real(pReal),  intent(out) :: &
-    localphiDot, &
-    dLocalphiDot_dPhi
-
-
-  dLocalphiDot_dPhi = -damageState(ph)%state(1,me)
-
-  localphiDot = 1.0_pReal &
-              + dLocalphiDot_dPhi*phi
-
-end subroutine anisoductile_getRateAndItsTangent
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief writes results to HDF5 output file
 !--------------------------------------------------------------------------------------------------

src/phase_damage_isobrittle.f90

@@ -4,7 +4,7 @@
 !> @brief material subroutine incoprorating isotropic brittle damage source mechanism
 !> @details to be done
 !--------------------------------------------------------------------------------------------------
-submodule(phase:damagee) isobrittle
+submodule(phase:damage) isobrittle
 
   type :: tParameters                                                                               !< container type for internal constitutive parameters
     real(pReal) :: &
@@ -31,7 +31,7 @@ module function isobrittle_init() result(mySources)
     phase, &
     sources, &
     src
-  integer :: Nmembers,p
+  integer :: Nmembers,ph
   character(len=pStringLen) :: extmsg = ''
 
 
@@ -45,12 +45,12 @@ module function isobrittle_init() result(mySources)
   phases => config_material%get('phase')
   allocate(param(phases%length))
 
-  do p = 1, phases%length
+  do ph = 1, phases%length
-    if(mySources(p)) then
+    if(mySources(ph)) then
-    phase => phases%get(p)
+    phase => phases%get(ph)
     sources => phase%get('damage')
 
-        associate(prm  => param(p))
+        associate(prm  => param(ph))
         src => sources%get(1)
 
         prm%W_crit = src%get_asFloat('W_crit')
@@ -64,10 +64,10 @@ module function isobrittle_init() result(mySources)
         ! sanity checks
         if (prm%W_crit <= 0.0_pReal) extmsg = trim(extmsg)//' W_crit'
 
-        Nmembers = count(material_phaseAt2==p)
+        Nmembers = count(material_phaseID==ph)
-        call phase_allocateState(damageState(p),Nmembers,1,1,1)
+        call phase_allocateState(damageState(ph),Nmembers,1,1,1)
-        damageState(p)%atol = src%get_asFloat('isoBrittle_atol',defaultVal=1.0e-3_pReal)
+        damageState(ph)%atol = src%get_asFloat('isoBrittle_atol',defaultVal=1.0e-3_pReal)
-        if(any(damageState(p)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isobrittle_atol'
+        if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isobrittle_atol'
 
         end associate
 
@@ -113,29 +113,6 @@ module subroutine isobrittle_deltaState(C, Fe, ph,me)
 end subroutine isobrittle_deltaState
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns local part of nonlocal damage driving force
-!--------------------------------------------------------------------------------------------------
-module subroutine isobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi,  ph, me)
-
-  integer, intent(in) :: &
-    ph, me
-  real(pReal),  intent(in) :: &
-    phi
-  real(pReal),  intent(out) :: &
-    localphiDot, &
-    dLocalphiDot_dPhi
-
-
-  associate(prm => param(ph))
-    localphiDot = 1.0_pReal &
-                - phi*damageState(ph)%state(1,me)
-    dLocalphiDot_dPhi = - damageState(ph)%state(1,me)
-  end associate
-
-end subroutine isobrittle_getRateAndItsTangent
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief writes results to HDF5 output file
 !--------------------------------------------------------------------------------------------------

src/phase_damage_isoductile.f90

@@ -4,7 +4,7 @@
 !> @brief material subroutine incorporating isotropic ductile damage source mechanism
 !> @details to be done
 !--------------------------------------------------------------------------------------------------
-submodule(phase:damagee) isoductile
+submodule(phase:damage) isoductile
 
   type:: tParameters                                                                                !< container type for internal constitutive parameters
     real(pReal) :: &
@@ -33,7 +33,7 @@ module function isoductile_init() result(mySources)
     phase, &
     sources, &
     src
-  integer :: Ninstances,Nmembers,p
+  integer :: Ninstances,Nmembers,ph
   character(len=pStringLen) :: extmsg = ''
 
 
@@ -47,12 +47,12 @@ module function isoductile_init() result(mySources)
   phases => config_material%get('phase')
   allocate(param(phases%length))
 
-  do p = 1, phases%length
+  do ph = 1, phases%length
-    if(mySources(p)) then
+    if(mySources(ph)) then
-      phase => phases%get(p)
+      phase => phases%get(ph)
       sources => phase%get('damage')
 
-        associate(prm  => param(p))
+        associate(prm  => param(ph))
         src => sources%get(1)
 
         prm%q          = src%get_asFloat('q')
@@ -68,10 +68,10 @@ module function isoductile_init() result(mySources)
         if (prm%q          <= 0.0_pReal) extmsg = trim(extmsg)//' q'
         if (prm%gamma_crit <= 0.0_pReal) extmsg = trim(extmsg)//' gamma_crit'
 
-        Nmembers=count(material_phaseAt2==p)
+        Nmembers=count(material_phaseID==ph)
-        call phase_allocateState(damageState(p),Nmembers,1,1,0)
+        call phase_allocateState(damageState(ph),Nmembers,1,1,0)
-        damageState(p)%atol = src%get_asFloat('isoDuctile_atol',defaultVal=1.0e-3_pReal)
+        damageState(ph)%atol = src%get_asFloat('isoDuctile_atol',defaultVal=1.0e-3_pReal)
-        if(any(damageState(p)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isoductile_atol'
+        if(any(damageState(ph)%atol < 0.0_pReal)) extmsg = trim(extmsg)//' isoductile_atol'
 
         end associate
 
@@ -103,29 +103,6 @@ module subroutine isoductile_dotState(ph, me)
 end subroutine isoductile_dotState
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns local part of nonlocal damage driving force
-!--------------------------------------------------------------------------------------------------
-module subroutine isoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, ph, me)
-
-  integer, intent(in) :: &
-    ph, &
-    me
-  real(pReal),  intent(in) :: &
-    phi
-  real(pReal),  intent(out) :: &
-    localphiDot, &
-    dLocalphiDot_dPhi
-
-
-  dLocalphiDot_dPhi = -damageState(ph)%state(1,me)
-
-  localphiDot = 1.0_pReal &
-              + dLocalphiDot_dPhi*phi
-
-end subroutine isoductile_getRateAndItsTangent
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief writes results to HDF5 output file
 !--------------------------------------------------------------------------------------------------

src/phase_mechanical.f90

@@ -1060,26 +1060,6 @@ subroutine crystallite_results(group,ph)
 end subroutine crystallite_results
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief Wind homog inc forward.
-!--------------------------------------------------------------------------------------------------
-module subroutine mechanical_windForward(ph,me)
-
-  integer, intent(in) :: ph, me
-
-
-  phase_mechanical_Fp0(ph)%data(1:3,1:3,me) = phase_mechanical_Fp(ph)%data(1:3,1:3,me)
-  phase_mechanical_Fi0(ph)%data(1:3,1:3,me) = phase_mechanical_Fi(ph)%data(1:3,1:3,me)
-  phase_mechanical_F0(ph)%data(1:3,1:3,me)  = phase_mechanical_F(ph)%data(1:3,1:3,me)
-  phase_mechanical_Li0(ph)%data(1:3,1:3,me) = phase_mechanical_Li(ph)%data(1:3,1:3,me)
-  phase_mechanical_Lp0(ph)%data(1:3,1:3,me) = phase_mechanical_Lp(ph)%data(1:3,1:3,me)
-  phase_mechanical_S0(ph)%data(1:3,1:3,me)  = phase_mechanical_S(ph)%data(1:3,1:3,me)
-
-  plasticState(ph)%State0(:,me) = plasticState(ph)%state(:,me)
-
-end subroutine mechanical_windForward
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief Forward data after successful increment.
 ! ToDo: Any guessing for the current states possible?
@@ -1213,8 +1193,6 @@ module function crystallite_stress(dt,co,ip,el) result(converged_)
     if (todo) then
       subF = subF0 &
            + subStep * (phase_mechanical_F(ph)%data(1:3,1:3,me) - phase_mechanical_F0(ph)%data(1:3,1:3,me))
-      phase_mechanical_Fe(ph)%data(1:3,1:3,me) = matmul(subF,math_inv33(matmul(phase_mechanical_Fi(ph)%data(1:3,1:3,me), &
-                                                                               phase_mechanical_Fp(ph)%data(1:3,1:3,me))))
       converged_ = .not. integrateState(subF0,subF,subFp0,subFi0,subState0(1:sizeDotState),subStep * dt,co,ip,el)
       converged_ = converged_ .and. .not. integrateDamageState(subStep * dt,co,ip,el)
     endif
@@ -1237,9 +1215,9 @@ module subroutine mechanical_restore(ce,includeL)
     co, ph, me
 
 
-  do co = 1,homogenization_Nconstituents(material_homogenizationAt2(ce))
+  do co = 1,homogenization_Nconstituents(material_homogenizationID(ce))
-    ph = material_phaseAt2(co,ce)
+    ph = material_phaseID(co,ce)
-    me = material_phaseMemberAt2(co,ce)
+    me = material_phaseEntry(co,ce)
     if (includeL) then
       phase_mechanical_Lp(ph)%data(1:3,1:3,me) = phase_mechanical_Lp0(ph)%data(1:3,1:3,me)
       phase_mechanical_Li(ph)%data(1:3,1:3,me) = phase_mechanical_Li0(ph)%data(1:3,1:3,me)
@@ -1287,8 +1265,8 @@ module function phase_mechanical_dPdF(dt,co,ce) result(dPdF)
   logical :: error
 
 
-  ph = material_phaseAt2(co,ce)
+  ph = material_phaseID(co,ce)
-  me = material_phaseMemberAt2(co,ce)
+  me = material_phaseEntry(co,ce)
 
   call phase_hooke_SandItsTangents(devNull,dSdFe,dSdFi, &
                                           phase_mechanical_Fe(ph)%data(1:3,1:3,me), &
@@ -1443,20 +1421,6 @@ module function mechanical_L_p(ph,me) result(L_p)
 end function mechanical_L_p
 
 
-!----------------------------------------------------------------------------------------------
-!< @brief Get deformation gradient (for use by homogenization)
-!----------------------------------------------------------------------------------------------
-module function phase_mechanical_getF(co,ce) result(F)
-
-  integer, intent(in) :: co, ce
-  real(pReal), dimension(3,3) :: F
-
-
-  F = phase_mechanical_F(material_phaseAt2(co,ce))%data(1:3,1:3,material_phaseMemberAt2(co,ce))
-
-end function phase_mechanical_getF
-
-
 !----------------------------------------------------------------------------------------------
 !< @brief Get elastic deformation gradient (for use by non-mech physics)
 !----------------------------------------------------------------------------------------------
@@ -1471,31 +1435,46 @@ module function mechanical_F_e(ph,me) result(F_e)
 end function mechanical_F_e
 
 
-
 !----------------------------------------------------------------------------------------------
 !< @brief Get second Piola-Kichhoff stress (for use by homogenization)
 !----------------------------------------------------------------------------------------------
-module function phase_mechanical_getP(co,ce) result(P)
+module function phase_P(co,ce) result(P)
 
   integer, intent(in) :: co, ce
   real(pReal), dimension(3,3) :: P
 
 
-  P = phase_mechanical_P(material_phaseAt2(co,ce))%data(1:3,1:3,material_phaseMemberAt2(co,ce))
+  P = phase_mechanical_P(material_phaseID(co,ce))%data(1:3,1:3,material_phaseEntry(co,ce))
 
-end function phase_mechanical_getP
+end function phase_P
 
 
-! setter for homogenization
+!----------------------------------------------------------------------------------------------
-module subroutine phase_mechanical_setF(F,co,ce)
+!< @brief Get deformation gradient (for use by homogenization)
+!----------------------------------------------------------------------------------------------
+module function phase_F(co,ce) result(F)
+
+  integer, intent(in) :: co, ce
+  real(pReal), dimension(3,3) :: F
+
+
+  F = phase_mechanical_F(material_phaseID(co,ce))%data(1:3,1:3,material_phaseEntry(co,ce))
+
+end function phase_F
+
+
+!----------------------------------------------------------------------------------------------
+!< @brief Set deformation gradient (for use by homogenization)
+!----------------------------------------------------------------------------------------------
+module subroutine phase_set_F(F,co,ce)
 
   real(pReal), dimension(3,3), intent(in) :: F
   integer, intent(in) :: co, ce
 
 
-  phase_mechanical_F(material_phaseAt2(co,ce))%data(1:3,1:3,material_phaseMemberAt2(co,ce)) = F
+  phase_mechanical_F(material_phaseID(co,ce))%data(1:3,1:3,material_phaseEntry(co,ce)) = F
 
-end subroutine phase_mechanical_setF
+end subroutine phase_set_F
 
 
 end submodule mechanical

src/phase_mechanical_eigen.f90

@@ -9,13 +9,13 @@ submodule(phase:mechanical) eigen
     model_damage
 
   interface
-    module function kinematics_cleavage_opening_init() result(myKinematics)
+    module function damage_anisobrittle_init() result(myKinematics)
       logical, dimension(:), allocatable :: myKinematics
-    end function kinematics_cleavage_opening_init
+    end function damage_anisobrittle_init
 
-    module function kinematics_slipplane_opening_init() result(myKinematics)
+    module function damage_isoductile_init() result(myKinematics)
       logical, dimension(:), allocatable :: myKinematics
-    end function kinematics_slipplane_opening_init
+    end function damage_isoductile_init
 
     module function thermalexpansion_init(kinematics_length) result(myKinematics)
       integer, intent(in) :: kinematics_length
@@ -46,7 +46,6 @@ module subroutine eigendeformation_init(phases)
   class(tNode), pointer :: &
     phase, &
     kinematics, &
-    damage, &
     mechanics
 
   print'(/,a)', ' <<<+-  phase:mechanical:eigen init  -+>>>'
@@ -70,8 +69,8 @@ module subroutine eigendeformation_init(phases)
 
   allocate(model_damage(phases%length),  source = KINEMATICS_UNDEFINED_ID)
 
-  where(kinematics_cleavage_opening_init())  model_damage = KINEMATICS_cleavage_opening_ID
+  where(damage_anisobrittle_init())  model_damage = KINEMATICS_cleavage_opening_ID
-  where(kinematics_slipplane_opening_init()) model_damage = KINEMATICS_slipplane_opening_ID
+  where(damage_isoductile_init()) model_damage = KINEMATICS_slipplane_opening_ID
 
 
 end subroutine eigendeformation_init
@@ -198,12 +197,12 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
 
   select case (model_damage(ph))
     case (KINEMATICS_cleavage_opening_ID)
-      call kinematics_cleavage_opening_LiAndItsTangent(my_Li, my_dLi_dS, S, ph, me)
+      call damage_anisobrittle_LiAndItsTangent(my_Li, my_dLi_dS, S, ph, me)
       Li = Li + my_Li
       dLi_dS = dLi_dS + my_dLi_dS
       active = .true.
     case (KINEMATICS_slipplane_opening_ID)
-      call kinematics_slipplane_opening_LiAndItsTangent(my_Li, my_dLi_dS, S, ph, me)
+      call damage_isoductile_LiAndItsTangent(my_Li, my_dLi_dS, S, ph, me)
       Li = Li + my_Li
       dLi_dS = dLi_dS + my_dLi_dS
       active = .true.

src/phase_mechanical_eigen_cleavageopening.f90

@@ -13,7 +13,7 @@ contains
 !> @brief module initialization
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
-module function kinematics_cleavage_opening_init() result(myKinematics)
+module function damage_anisobrittle_init() result(myKinematics)
 
   logical, dimension(:), allocatable :: myKinematics
 
@@ -24,7 +24,7 @@ module function kinematics_cleavage_opening_init() result(myKinematics)
   print'(/,a)', ' <<<+-  phase:mechanical:eigen:cleavageopening init  -+>>>'
   print'(a,i2)', ' # phases: ',count(myKinematics); flush(IO_STDOUT)
 
-end function kinematics_cleavage_opening_init
+end function damage_anisobrittle_init
 
 
 end submodule cleavageopening

src/phase_mechanical_eigen_slipplaneopening.f90

@@ -6,7 +6,7 @@
 !--------------------------------------------------------------------------------------------------
 submodule(phase:eigen) slipplaneopening
 
-  integer, dimension(:), allocatable :: kinematics_slipplane_opening_instance
+  integer, dimension(:), allocatable :: damage_isoductile_instance
 
   type :: tParameters                                                                               !< container type for internal constitutive parameters
     integer :: &
@@ -32,7 +32,7 @@ contains
 !> @brief module initialization
 !> @details reads in material parameters, allocates arrays, and does sanity checks
 !--------------------------------------------------------------------------------------------------
-module function kinematics_slipplane_opening_init() result(myKinematics)
+module function damage_isoductile_init() result(myKinematics)
 
   logical, dimension(:), allocatable :: myKinematics
 
@@ -107,13 +107,13 @@ module function kinematics_slipplane_opening_init() result(myKinematics)
   enddo
 
 
-end function kinematics_slipplane_opening_init
+end function damage_isoductile_init
 
 
 !--------------------------------------------------------------------------------------------------
 !> @brief  contains the constitutive equation for calculating the velocity gradient
 !--------------------------------------------------------------------------------------------------
-module subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ph,me)
+module subroutine damage_isoductile_LiAndItsTangent(Ld, dLd_dTstar, S, ph,me)
 
   integer, intent(in) :: &
     ph, me
@@ -179,6 +179,6 @@ module subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar, S
 
   end associate
 
-end subroutine kinematics_slipplane_opening_LiAndItsTangent
+end subroutine damage_isoductile_LiAndItsTangent
 
 end submodule slipplaneopening

src/phase_mechanical_plastic_dislotungsten.f90

@@ -220,7 +220,7 @@ module function plastic_dislotungsten_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nmembers = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseID == ph)
     sizeDotState = size(['rho_mob ','rho_dip ','gamma_sl']) * prm%sum_N_sl
     sizeState = sizeDotState
 

src/phase_mechanical_plastic_dislotwin.f90

@@ -406,7 +406,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nmembers  = count(material_phaseAt2 == ph)
+    Nmembers  = count(material_phaseID == ph)
     sizeDotState = size(['rho_mob ','rho_dip ','gamma_sl']) * prm%sum_N_sl &
                  + size(['f_tw'])                           * prm%sum_N_tw &
                  + size(['f_tr'])                           * prm%sum_N_tr

src/phase_mechanical_plastic_isotropic.f90

@@ -119,7 +119,7 @@ module function plastic_isotropic_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nmembers = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseID == ph)
     sizeDotState = size(['xi   ','gamma'])
     sizeState = sizeDotState
 

src/phase_mechanical_plastic_kinehardening.f90

@@ -165,7 +165,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nmembers = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseID == ph)
     sizeDotState   = size(['crss     ','crss_back', 'accshear ']) * prm%sum_N_sl !ToDo: adjust names like in material.yaml
     sizeDeltaState = size(['sense ',   'chi0  ',    'gamma0'   ]) * prm%sum_N_sl !ToDo: adjust names like in material.yaml
     sizeState = sizeDotState + sizeDeltaState

src/phase_mechanical_plastic_none.f90

@@ -30,7 +30,7 @@ module function plastic_none_init() result(myPlasticity)
   phases => config_material%get('phase')
   do ph = 1, phases%length
     if(.not. myPlasticity(ph)) cycle
-    call phase_allocateState(plasticState(ph),count(material_phaseAt2 == ph),0,0,0)
+    call phase_allocateState(plasticState(ph),count(material_phaseID == ph),0,0,0)
   enddo
 
 end function plastic_none_init

src/phase_mechanical_plastic_nonlocal.f90

@@ -398,7 +398,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nmembers  = count(material_phaseAt2 == ph)
+    Nmembers  = count(material_phaseID == ph)
     sizeDotState = size([   'rhoSglEdgePosMobile   ','rhoSglEdgeNegMobile   ', &
                             'rhoSglScrewPosMobile  ','rhoSglScrewNegMobile  ', &
                             'rhoSglEdgePosImmobile ','rhoSglEdgeNegImmobile ', &
@@ -527,7 +527,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
     if(.not. myPlasticity(ph)) cycle
 
     phase => phases%get(ph)
-    Nmembers = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseID == ph)
     l = 0
     do t = 1,4
       do s = 1,param(ph)%sum_N_sl
@@ -1824,9 +1824,9 @@ subroutine storeGeometry(ph)
 
 
   V = reshape(IPvolume,[product(shape(IPvolume))])
-  do ce = 1, size(material_homogenizationMemberAt2,1)
+  do ce = 1, size(material_homogenizationEntry,1)
     do co = 1, homogenization_maxNconstituents
-      if (material_phaseAt2(co,ce) == ph) geom(ph)%V_0(material_phaseMemberAt2(co,ce)) = V(ce)
+      if (material_phaseID(co,ce) == ph) geom(ph)%V_0(material_phaseEntry(co,ce)) = V(ce)
     enddo
   enddo
 

src/phase_mechanical_plastic_phenopowerlaw.f90

@@ -223,7 +223,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
 
 !--------------------------------------------------------------------------------------------------
 ! allocate state arrays
-    Nmembers = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseID == ph)
     sizeDotState = size(['xi_sl   ','gamma_sl']) * prm%sum_N_sl &
                  + size(['xi_tw   ','gamma_tw']) * prm%sum_N_tw
     sizeState = sizeDotState

src/phase_thermal.f90

@@ -89,7 +89,7 @@ module subroutine thermal_init(phases)
   allocate(thermal_Nsources(phases%length),source = 0)
 
   do ph = 1, phases%length
-    Nmembers = count(material_phaseAt2 == ph)
+    Nmembers = count(material_phaseID == ph)
     allocate(current(ph)%T(Nmembers),source=300.0_pReal)
     allocate(current(ph)%dot_T(Nmembers),source=0.0_pReal)
     phase => phases%get(ph)
@@ -268,8 +268,8 @@ module subroutine phase_thermal_setField(T,dot_T, co,ce)
   integer, intent(in) :: ce, co
 
 
-  current(material_phaseAt2(co,ce))%T(material_phaseMemberAt2(co,ce)) = T
+  current(material_phaseID(co,ce))%T(material_phaseEntry(co,ce)) = T
-  current(material_phaseAt2(co,ce))%dot_T(material_phaseMemberAt2(co,ce)) = dot_T
+  current(material_phaseID(co,ce))%dot_T(material_phaseEntry(co,ce)) = dot_T
 
 end subroutine phase_thermal_setField
 

src/phase_thermal_dissipation.f90

@@ -54,7 +54,7 @@ module function dissipation_init(source_length) result(mySources)
           src => sources%get(so)
 
           prm%kappa = src%get_asFloat('kappa')
-          Nmembers = count(material_phaseAt2 == ph)
+          Nmembers = count(material_phaseID == ph)
           call phase_allocateState(thermalState(ph)%p(so),Nmembers,0,0,0)
 
         end associate

src/phase_thermal_externalheat.f90

@@ -67,7 +67,7 @@ module function externalheat_init(source_length) result(mySources)
 
           prm%f_T = src%get_as1dFloat('f_T',requiredSize = size(prm%t_n))
 
-          Nmembers = count(material_phaseAt2 == ph)
+          Nmembers = count(material_phaseID == ph)
           call phase_allocateState(thermalState(ph)%p(so),Nmembers,1,1,0)
         end associate
       endif