Merge remote-tracking branch 'origin/development' into vector-mechanics

PRIVATE

@@ -1 +1 @@
-Subproject commit e2301f7d12ff0ae12218d9b58e33a814eb5431c9
+Subproject commit 281e7eb84f76a2974a50eb54faf35ea25ec89b20

VERSION

@@ -1 +1 @@
-v3.0.0-alpha-633-g086b215d9
+v3.0.0-alpha-726-g1f59f6301

cmake/Compiler-Intel.cmake

@@ -98,11 +98,12 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -ftrapuv")
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0")
 #   ... capture all floating-point exceptions, sets -ftz automatically
 
-set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")
+# disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
+#set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")
 # enables warnings ...
-set (DEBUG_FLAGS "${DEBUG_FLAGS} errors")
+#set (DEBUG_FLAGS "${DEBUG_FLAGS} errors")
 #   ... warnings are changed to errors
-set (DEBUG_FLAGS "${DEBUG_FLAGS},stderrors")
+#set (DEBUG_FLAGS "${DEBUG_FLAGS},stderrors")
 #   ... warnings about Fortran standard violations are changed to errors
 
 set (DEBUG_FLAGS "${DEBUG_FLAGS} -debug-parameters all")

examples/SpectralMethod/Polycrystal/material.yaml

@@ -108,19 +108,19 @@ material:
 
 phase:
   Aluminum:
-    elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
-    generic:
-      output: [F, P, F_e, F_p, L_p, O]
     lattice: fcc
-    plasticity:
-      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]
+    mech:
+      output: [F, P, F_e, F_p, L_p, O]
+      elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+      plasticity:
+        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]

python/damask/__init__.py

@@ -15,12 +15,12 @@ from .                 import seeds            # noqa
 from .                 import mechanics        # noqa
 from .                 import solver           # noqa
 from .                 import grid_filters     # noqa
-from ._lattice         import Symmetry, Lattice# noqa
-from ._table           import Table            # noqa
+from .                 import lattice          # noqa
 from ._rotation        import Rotation         # noqa
+from ._orientation     import Orientation      # noqa
+from ._table           import Table            # noqa
 from ._vtk             import VTK              # noqa
 from ._colormap        import Colormap         # noqa
-from ._orientation     import Orientation      # noqa
 from ._config          import Config           # noqa
 from ._configmaterial  import ConfigMaterial   # noqa
 from ._geom            import Geom             # noqa

python/damask/_asciitable.py

@@ -385,38 +385,3 @@ class ASCIItable():
     self.data = np.loadtxt(self.__IO__['in'],usecols=use,ndmin=2)
 
     return labels_missing
-
-# ------------------------------------------------------------------
-  def data_write(self):
-    """Write current data array and report alive output back."""
-    if len(self.data) == 0: return True
-
-    if isinstance(self.data[0],list):
-      return self.output_write(['\t'.join(map(self._quote,items)) for items in self.data])
-    else:
-      return self.output_write( '\t'.join(map(self._quote,self.data)))
-
-# ------------------------------------------------------------------
-  def data_writeArray(self):
-    """Write whole numpy array data."""
-    for row in self.data:
-      try:
-        output = list(map(repr,row))
-      except Exception:
-        output = [repr(row)]
-
-      try:
-        self.__IO__['out'].write('\t'.join(output) + '\n')
-      except Exception:
-        pass
-
-# ------------------------------------------------------------------
-  def data_append(self,
-                  what):
-    if isinstance(what, str):
-      self.data += [what]
-    else:
-      try:
-        for item in what: self.data_append(item)
-      except TypeError:
-        self.data += [str(what)]

python/damask/_configmaterial.py

@@ -3,8 +3,8 @@ import copy
 import numpy as np
 
 from . import Config
-from . import Lattice
 from . import Rotation
+from . import Orientation
 
 class ConfigMaterial(Config):
     """Material configuration."""
@@ -24,6 +24,20 @@ class ConfigMaterial(Config):
         super().save(fname,**kwargs)
 
 
+    @classmethod
+    def load(cls,fname='material.yaml'):
+        """
+        Load from yaml file.
+
+        Parameters
+        ----------
+        fname : file, str, or pathlib.Path, optional
+            Filename or file for writing. Defaults to 'material.yaml'.
+
+        """
+        return super(ConfigMaterial,cls).load(fname)
+
+
     @staticmethod
     def from_table(table,constituents={},**kwargs):
         """
@@ -138,7 +152,7 @@ class ConfigMaterial(Config):
             for k,v in self['phase'].items():
                 if 'lattice' in v:
                     try:
-                        Lattice(v['lattice'])
+                        Orientation(lattice=v['lattice'])
                     except KeyError:
                         s = v['lattice']
                         print(f"Invalid lattice: '{s}' in phase '{k}'")

python/damask/_geom.py

@@ -20,7 +20,7 @@ class Geom:
 
     def __init__(self,material,size,origin=[0.0,0.0,0.0],comments=[]):
         """
-        New geometry definition from array of material, size, and origin.
+        New geometry definition from array of materials, size, and origin.
 
         Parameters
         ----------
@@ -34,28 +34,10 @@ class Geom:
             Comment lines.
 
         """
-        if len(material.shape) != 3:
-            raise ValueError(f'Invalid material shape {material.shape}.')
-        elif material.dtype not in np.sctypes['float'] + np.sctypes['int']:
-            raise TypeError(f'Invalid material data type {material.dtype}.')
-        else:
-            self.material = np.copy(material)
-
-            if self.material.dtype in np.sctypes['float'] and \
-               np.all(self.material == self.material.astype(int).astype(float)):
-                self.material = self.material.astype(int)
-
-        if len(size) != 3 or any(np.array(size) <= 0):
-            raise ValueError(f'Invalid size {size}.')
-        else:
-            self.size = np.array(size)
-
-        if len(origin) != 3:
-            raise ValueError(f'Invalid origin {origin}.')
-        else:
-            self.origin = np.array(origin)
-
-        self.comments = [str(c) for c in comments] if isinstance(comments,list) else [str(comments)]
+        self.material = material
+        self.size     = size
+        self.origin   = origin
+        self.comments = comments
 
 
     def __repr__(self):
@@ -113,13 +95,68 @@ class Geom:
         return util.return_message(message)
 
 
+    @property
+    def material(self):
+        """Material indices."""
+        return self._material
+
+    @material.setter
+    def material(self,material):
+        if len(material.shape) != 3:
+            raise ValueError(f'Invalid material shape {material.shape}.')
+        elif material.dtype not in np.sctypes['float'] + np.sctypes['int']:
+            raise TypeError(f'Invalid material data type {material.dtype}.')
+        else:
+            self._material = np.copy(material)
+
+            if self.material.dtype in np.sctypes['float'] and \
+               np.all(self.material == self.material.astype(int).astype(float)):
+                self._material = self.material.astype(int)
+
+
+    @property
+    def size(self):
+        """Physical size of geometry in meter."""
+        return self._size
+
+    @size.setter
+    def size(self,size):
+        if len(size) != 3 or any(np.array(size) <= 0):
+            raise ValueError(f'Invalid size {size}.')
+        else:
+            self._size = np.array(size)
+
+    @property
+    def origin(self):
+        """Coordinates of geometry origin in meter."""
+        return self._origin
+
+    @origin.setter
+    def origin(self,origin):
+        if len(origin) != 3:
+            raise ValueError(f'Invalid origin {origin}.')
+        else:
+            self._origin = np.array(origin)
+
+    @property
+    def comments(self):
+        """Comments/history of geometry."""
+        return self._comments
+
+    @comments.setter
+    def comments(self,comments):
+        self._comments = [str(c) for c in comments] if isinstance(comments,list) else [str(comments)]
+
+
     @property
     def grid(self):
+        """Grid dimension of geometry."""
         return np.asarray(self.material.shape)
 
 
     @property
     def N_materials(self):
+        """Number of (unique) material indices within geometry."""
         return np.unique(self.material).size
 
 
@@ -132,7 +169,7 @@ class Geom:
         ----------
         fname : str or or pathlib.Path
             Geometry file to read.
-            Valid extension is .vtr, it will be appended if not given.
+            Valid extension is .vtr, which will be appended if not given.
 
         """
         v = VTK.load(fname if str(fname).endswith('.vtr') else str(fname)+'.vtr')
@@ -153,7 +190,7 @@ class Geom:
 
         Parameters
         ----------
-        fname : str or file handle
+        fname : str, pathlib.Path, or file handle
             Geometry file to read.
 
         """
@@ -221,26 +258,26 @@ class Geom:
         fname : str
             Filename of the DREAM.3D file
         base_group : str
-            Name of the group (folder) below 'DataContainers'. For example
-            'SyntheticVolumeDataContainer'.
+            Name of the group (folder) below 'DataContainers',
+            for example 'SyntheticVolumeDataContainer'.
         point_data : str, optional
-            Name of the group (folder) containing the point wise material data,
-            for example 'CellData'. Defaults to None, in which case points consecutively numbered.
+            Name of the group (folder) containing the pointwise material data,
+            for example 'CellData'. Defaults to None, in which case points are consecutively numbered.
         material : str, optional
-            Name of the dataset containing the material ID. Defaults to
-            'FeatureIds'.
+            Name of the dataset containing the material ID.
+            Defaults to 'FeatureIds'.
 
         """
         root_dir ='DataContainers'
         f = h5py.File(fname, 'r')
         g = path.join(root_dir,base_group,'_SIMPL_GEOMETRY')
-        size   = f[path.join(g,'DIMENSIONS')][()] * f[path.join(g,'SPACING')][()]
         grid   = f[path.join(g,'DIMENSIONS')][()]
+        size   = f[path.join(g,'SPACING')][()] * grid
         origin = f[path.join(g,'ORIGIN')][()]
-        group_pointwise = path.join(root_dir,base_group,point_data)
 
-        ma = np.arange(1,np.product(grid)+1,dtype=int) if point_data is None else \
-             np.reshape(f[path.join(group_pointwise,material)],grid.prod())
+        ma = np.arange(grid.prod(),dtype=int) \
+             if point_data is None else \
+             np.reshape(f[path.join(root_dir,base_group,point_data,material)],grid.prod())
 
         return Geom(ma.reshape(grid,order='F'),size,origin,util.execution_stamp('Geom','load_DREAM3D'))
 
@@ -248,18 +285,18 @@ class Geom:
     @staticmethod
     def from_table(table,coordinates,labels):
         """
-        Load an ASCII table.
+        Derive geometry from an ASCII table.
 
         Parameters
         ----------
         table : damask.Table
             Table that contains material information.
         coordinates : str
-            Label of the column containing the vector of spatial coordinates.
+            Label of the vector column containing the spatial coordinates.
             Need to be ordered (1./x fast, 3./z slow).
         labels : str or list of str
             Label(s) of the columns containing the material definition.
-            Each unique combintation of values results in a material.
+            Each unique combintation of values results in one material ID.
 
         """
         grid,size,origin = grid_filters.cell_coord0_gridSizeOrigin(table.get(coordinates))
@@ -293,8 +330,8 @@ class Geom:
         weights : numpy.ndarray of shape (seeds.shape[0])
             Weights of the seeds. Setting all weights to 1.0 gives a standard Voronoi tessellation.
         material : numpy.ndarray of shape (seeds.shape[0]), optional
-            Material ID of the seeds. Defaults to None, in which case materials are
-            consecutively numbered.
+            Material ID of the seeds.
+            Defaults to None, in which case materials are consecutively numbered.
         periodic : Boolean, optional
             Perform a periodic tessellation. Defaults to True.
 
@@ -342,8 +379,8 @@ class Geom:
         seeds : numpy.ndarray of shape (:,3)
             Position of the seed points in meter. All points need to lay within the box.
         material : numpy.ndarray of shape (seeds.shape[0]), optional
-            Material ID of the seeds. Defaults to None, in which case materials are
-            consecutively numbered.
+            Material ID of the seeds.
+            Defaults to None, in which case materials are consecutively numbered.
         periodic : Boolean, optional
             Perform a periodic tessellation. Defaults to True.
 
@@ -438,19 +475,19 @@ class Geom:
 
         References
         ----------
-        Surface curvature in triply-periodic minimal surface architectures as
-        a distinct design parameter in preparing advanced tissue engineering scaffolds
         Sébastien B G Blanquer, Maike Werner, Markus Hannula, Shahriar Sharifi,
         Guillaume P R Lajoinie, David Eglin, Jari Hyttinen, André A Poot, and Dirk W Grijpma
-        10.1088/1758-5090/aa6553
+        Surface curvature in triply-periodic minimal surface architectures as
+        a distinct design parameter in preparing advanced tissue engineering scaffolds
+        https://doi.org/10.1088/1758-5090/aa6553
 
-        Triply Periodic Bicontinuous Cubic Microdomain Morphologies by Symmetries
         Meinhard Wohlgemuth, Nataliya Yufa, James Hoffman, and Edwin L. Thomas
-        10.1021/ma0019499
+        Triply Periodic Bicontinuous Cubic Microdomain Morphologies by Symmetries
+        https://doi.org/10.1021/ma0019499
 
-        Minisurf – A minimal surface generator for finite element modeling and additive manufacturing
         Meng-Ting Hsieh, Lorenzo Valdevit
-        10.1016/j.simpa.2020.100026
+        Minisurf – A minimal surface generator for finite element modeling and additive manufacturing
+        https://doi.org/10.1016/j.simpa.2020.100026
 
         """
         x,y,z = np.meshgrid(periods*2.0*np.pi*(np.arange(grid[0])+0.5)/grid[0],
@@ -465,7 +502,7 @@ class Geom:
 
     def save(self,fname,compress=True):
         """
-        Store as vtk rectilinear grid.
+        Store as VTK rectilinear grid.
 
         Parameters
         ----------
@@ -521,20 +558,20 @@ class Geom:
 
         Parameters
         ----------
-        dimension : int or float numpy.ndarray of shape(3)
+        dimension : int or float numpy.ndarray of shape (3)
             Dimension (diameter/side length) of the primitive. If given as
             integers, grid point locations (cell centers) are addressed.
             If given as floats, coordinates are addressed.
-        center : int or float numpy.ndarray of shape(3)
+        center : int or float numpy.ndarray of shape (3)
             Center of the primitive. If given as integers, grid point
-            locations (cell centers) are addressed.
-            If given as floats, coordinates are addressed.
-        exponent : numpy.ndarray of shape(3) or float
+            coordinates (cell centers) are addressed.
+            If given as floats, coordinates in space are addressed.
+        exponent : numpy.ndarray of shape (3) or float
             Exponents for the three axes.
             0 gives octahedron (ǀxǀ^(2^0) + ǀyǀ^(2^0) + ǀzǀ^(2^0) < 1)
             1 gives sphere     (ǀxǀ^(2^1) + ǀyǀ^(2^1) + ǀzǀ^(2^1) < 1)
         fill : int, optional
-            Fill value for primitive. Defaults to material.max() + 1.
+            Fill value for primitive. Defaults to material.max()+1.
         R : damask.Rotation, optional
             Rotation of primitive. Defaults to no rotation.
         inverse : Boolean, optional
@@ -544,25 +581,27 @@ class Geom:
             Repeat primitive over boundaries. Defaults to True.
 
         """
-        # normalized 'radius' and center
-        r = np.array(dimension)/self.grid/2.0 if np.array(dimension).dtype in np.sctypes['int'] else \
-            np.array(dimension)/self.size/2.0
-        c = (np.array(center) + .5)/self.grid if np.array(center).dtype in np.sctypes['int'] else \
-            (np.array(center) - self.origin)/self.size
+        # radius and center
+        r = np.array(dimension)/2.0*self.size/self.grid if np.array(dimension).dtype in np.sctypes['int'] else \
+            np.array(dimension)/2.0
+        c = (np.array(center) + .5)*self.size/self.grid if np.array(center).dtype    in np.sctypes['int'] else \
+            (np.array(center) - self.origin)
 
-        coords = grid_filters.cell_coord0(self.grid,np.ones(3)) \
-               - ((np.ones(3)-(1./self.grid if np.array(center).dtype in np.sctypes['int'] else 0))*0.5 if periodic else c)  # periodic center is always at CoG
+        coords = grid_filters.cell_coord0(self.grid,self.size,
+                                          -(0.5*(self.size + (self.size/self.grid
+                                                              if np.array(center).dtype in np.sctypes['int'] else
+                                                              0)) if periodic else c))
         coords_rot = R.broadcast_to(tuple(self.grid))@coords
 
         with np.errstate(all='ignore'):
             mask = np.sum(np.power(coords_rot/r,2.0**np.array(exponent)),axis=-1) > 1.0
 
         if periodic:                                                                                # translate back to center
-            mask = np.roll(mask,((c-np.ones(3)*.5)*self.grid).astype(int),(0,1,2))
+            mask = np.roll(mask,((c/self.size-0.5)*self.grid).round().astype(int),(0,1,2))
 
-        fill_ = np.full_like(self.material,np.nanmax(self.material)+1 if fill is None else fill)
-
-        return Geom(material = np.where(np.logical_not(mask) if inverse else mask, self.material,fill_),
+        return Geom(material = np.where(np.logical_not(mask) if inverse else mask,
+                                        self.material,
+                                        np.nanmax(self.material)+1 if fill is None else fill),
                     size     = self.size,
                     origin   = self.origin,
                     comments = self.comments+[util.execution_stamp('Geom','add_primitive')],
@@ -689,7 +728,7 @@ class Geom:
 
 
     def renumber(self):
-        """Renumber sorted material indices to 0,...,N-1."""
+        """Renumber sorted material indices as 0,...,N-1."""
         _,renumbered = np.unique(self.material,return_inverse=True)
 
         return Geom(material = renumbered.reshape(self.grid),
@@ -785,7 +824,7 @@ class Geom:
         """
         def mp(entry,mapper):
             return mapper[entry] if entry in mapper else entry
-       
+
         mp = np.vectorize(mp)
         mapper = dict(zip(from_material,to_material))
 
@@ -796,6 +835,20 @@ class Geom:
                    )
 
 
+    def sort(self):
+        """Sort material indices such that min(material) is located at (0,0,0)."""
+        a = self.material.flatten(order='F')
+        from_ma = pd.unique(a)
+        sort_idx = np.argsort(from_ma)
+        ma = np.unique(a)[sort_idx][np.searchsorted(from_ma,a,sorter = sort_idx)]
+
+        return Geom(material = ma.reshape(self.grid,order='F'),
+                    size     = self.size,
+                    origin   = self.origin,
+                    comments = self.comments+[util.execution_stamp('Geom','sort')],
+                   )
+
+
     def vicinity_offset(self,vicinity=1,offset=None,trigger=[],periodic=True):
         """
         Offset material index of points in the vicinity of xxx.
@@ -811,7 +864,7 @@ class Geom:
             Defaults to 1.
         offset : int, optional
             Offset (positive or negative) to tag material indices,
-            defaults to material.max() + 1.
+            defaults to material.max()+1.
         trigger : list of ints, optional
             List of material indices that trigger a change.
             Defaults to [], meaning that any different neighbor triggers a change.
@@ -822,15 +875,11 @@ class Geom:
         def tainted_neighborhood(stencil,trigger):
 
             me = stencil[stencil.shape[0]//2]
-            if len(trigger) == 0:
-                return np.any(stencil != me)
-            if me in trigger:
-                trigger = set(trigger)
-                trigger.remove(me)
-                trigger = list(trigger)
-            return np.any(np.in1d(stencil,np.array(trigger)))
+            return np.any(stencil != me
+                          if len(trigger) == 0 else
+                          np.in1d(stencil,np.array(list(set(trigger) - {me}))))
 
-        offset_ = np.nanmax(self.material) if offset is None else offset
+        offset_ = np.nanmax(self.material)+1 if offset is None else offset
         mask = ndimage.filters.generic_filter(self.material,
                                               tainted_neighborhood,
                                               size=1+2*vicinity,

python/damask/_lattice.py

@@ -1,646 +0,0 @@
-import numpy as np
-
-
-class Symmetry:
-    """
-    Symmetry-related operations for crystal systems.
-
-    References
-    ----------
-    https://en.wikipedia.org/wiki/Crystal_system
-
-    """
-
-    crystal_systems = [None,'orthorhombic','tetragonal','hexagonal','cubic']
-
-    def __init__(self, system = None):
-        """
-        Symmetry Definition.
-
-        Parameters
-        ----------
-        system : {None,'orthorhombic','tetragonal','hexagonal','cubic'}, optional
-            Name of the crystal system. Defaults to 'None'.
-
-        """
-        if system is not None and system.lower() not in self.crystal_systems:
-            raise KeyError(f'Crystal system "{system}" is unknown')
-
-        self.system = system.lower() if isinstance(system,str) else system
-
-
-    def __copy__(self):
-        """Copy."""
-        return self.__class__(self.system)
-
-    copy = __copy__
-
-
-    def __repr__(self):
-        """Readable string."""
-        return f'{self.system}'
-
-
-    def __eq__(self, other):
-        """
-        Equal to other.
-
-        Parameters
-        ----------
-        other : Symmetry
-            Symmetry to check for equality.
-
-        """
-        return self.system == other.system
-
-    def __neq__(self, other):
-        """
-        Not Equal to other.
-
-        Parameters
-        ----------
-        other : Symmetry
-            Symmetry to check for inequality.
-
-        """
-        return not self.__eq__(other)
-
-    def __cmp__(self,other):
-        """
-        Linear ordering.
-
-        Parameters
-        ----------
-        other : Symmetry
-            Symmetry to check for for order.
-
-        """
-        myOrder    = self.crystal_systems.index(self.system)
-        otherOrder = self.crystal_systems.index(other.system)
-        return (myOrder > otherOrder) - (myOrder < otherOrder)
-
-
-    @property
-    def symmetry_operations(self):
-        """Symmetry operations as quaternions."""
-        if self.system == 'cubic':
-            sym_quats =  [
-                          [ 1.0,            0.0,            0.0,            0.0            ],
-                          [ 0.0,            1.0,            0.0,            0.0            ],
-                          [ 0.0,            0.0,            1.0,            0.0            ],
-                          [ 0.0,            0.0,            0.0,            1.0            ],
-                          [ 0.0,            0.0,            0.5*np.sqrt(2), 0.5*np.sqrt(2) ],
-                          [ 0.0,            0.0,            0.5*np.sqrt(2),-0.5*np.sqrt(2) ],
-                          [ 0.0,            0.5*np.sqrt(2), 0.0,            0.5*np.sqrt(2) ],
-                          [ 0.0,            0.5*np.sqrt(2), 0.0,           -0.5*np.sqrt(2) ],
-                          [ 0.0,            0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0            ],
-                          [ 0.0,           -0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0            ],
-                          [ 0.5,            0.5,            0.5,            0.5            ],
-                          [-0.5,            0.5,            0.5,            0.5            ],
-                          [-0.5,            0.5,            0.5,           -0.5            ],
-                          [-0.5,            0.5,           -0.5,            0.5            ],
-                          [-0.5,           -0.5,            0.5,            0.5            ],
-                          [-0.5,           -0.5,            0.5,           -0.5            ],
-                          [-0.5,           -0.5,           -0.5,            0.5            ],
-                          [-0.5,            0.5,           -0.5,           -0.5            ],
-                          [-0.5*np.sqrt(2), 0.0,            0.0,            0.5*np.sqrt(2) ],
-                          [ 0.5*np.sqrt(2), 0.0,            0.0,            0.5*np.sqrt(2) ],
-                          [-0.5*np.sqrt(2), 0.0,            0.5*np.sqrt(2), 0.0            ],
-                          [-0.5*np.sqrt(2), 0.0,           -0.5*np.sqrt(2), 0.0            ],
-                          [-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0,            0.0            ],
-                          [-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0,            0.0            ],
-                        ]
-        elif self.system == 'hexagonal':
-            sym_quats =  [
-                          [ 1.0,            0.0,            0.0,            0.0            ],
-                          [-0.5*np.sqrt(3), 0.0,            0.0,           -0.5            ],
-                          [ 0.5,            0.0,            0.0,            0.5*np.sqrt(3) ],
-                          [ 0.0,            0.0,            0.0,            1.0            ],
-                          [-0.5,            0.0,            0.0,            0.5*np.sqrt(3) ],
-                          [-0.5*np.sqrt(3), 0.0,            0.0,            0.5            ],
-                          [ 0.0,            1.0,            0.0,            0.0            ],
-                          [ 0.0,           -0.5*np.sqrt(3), 0.5,            0.0            ],
-                          [ 0.0,            0.5,           -0.5*np.sqrt(3), 0.0            ],
-                          [ 0.0,            0.0,            1.0,            0.0            ],
-                          [ 0.0,           -0.5,           -0.5*np.sqrt(3), 0.0            ],
-                          [ 0.0,            0.5*np.sqrt(3), 0.5,            0.0            ],
-                        ]
-        elif self.system == 'tetragonal':
-            sym_quats =  [
-                          [ 1.0,            0.0,            0.0,            0.0            ],
-                          [ 0.0,            1.0,            0.0,            0.0            ],
-                          [ 0.0,            0.0,            1.0,            0.0            ],
-                          [ 0.0,            0.0,            0.0,            1.0            ],
-                          [ 0.0,            0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0            ],
-                          [ 0.0,           -0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0            ],
-                          [ 0.5*np.sqrt(2), 0.0,            0.0,            0.5*np.sqrt(2) ],
-                          [-0.5*np.sqrt(2), 0.0,            0.0,            0.5*np.sqrt(2) ],
-                        ]
-        elif self.system == 'orthorhombic':
-            sym_quats =  [
-                          [ 1.0,0.0,0.0,0.0 ],
-                          [ 0.0,1.0,0.0,0.0 ],
-                          [ 0.0,0.0,1.0,0.0 ],
-                          [ 0.0,0.0,0.0,1.0 ],
-                        ]
-        else:
-            sym_quats =  [
-                          [ 1.0,0.0,0.0,0.0 ],
-                        ]
-        return np.array(sym_quats)
-
-
-    def in_FZ(self,rho):
-        """
-        Check whether given Rodrigues-Frank vector falls into fundamental zone.
-
-        Fundamental zone in Rodrigues space is point symmetric around origin.
-        """
-        if(rho.shape[-1] != 3):
-            raise ValueError('Input is not a Rodrigues-Frank vector field.')
-
-        rho_abs = np.abs(rho)
-
-        with np.errstate(invalid='ignore'):
-            # using '*'/prod for 'and'
-            if self.system == 'cubic':
-                return np.where(np.prod(np.sqrt(2)-1. >= rho_abs,axis=-1) *
-                                (1. >= np.sum(rho_abs,axis=-1)),True,False)
-            elif self.system == 'hexagonal':
-                return np.where(np.prod(1.             >= rho_abs,axis=-1) *
-                                (2. >= np.sqrt(3)*rho_abs[...,0] + rho_abs[...,1]) *
-                                (2. >= np.sqrt(3)*rho_abs[...,1] + rho_abs[...,0]) *
-                                (2. >= np.sqrt(3) + rho_abs[...,2]),True,False)
-            elif self.system == 'tetragonal':
-                return np.where(np.prod(1.             >= rho_abs[...,:2],axis=-1) *
-                                (np.sqrt(2) >= rho_abs[...,0] + rho_abs[...,1]) *
-                                (np.sqrt(2) >= rho_abs[...,2] + 1.),True,False)
-            elif self.system == 'orthorhombic':
-                return np.where(np.prod(1.             >= rho_abs,axis=-1),True,False)
-            else:
-                return np.where(np.all(np.isfinite(rho_abs),axis=-1),True,False)
-
-
-    def in_disorientation_SST(self,rho):
-        """
-        Check whether given Rodrigues-Frank vector (of misorientation) falls into standard stereographic triangle.
-
-        References
-        ----------
-        A. Heinz and P. Neumann, Acta Crystallographica Section A 47:780-789, 1991
-        https://doi.org/10.1107/S0108767391006864
-
-        """
-        if(rho.shape[-1] != 3):
-            raise ValueError('Input is not a Rodrigues-Frank vector field.')
-
-        with np.errstate(invalid='ignore'):
-            # using '*' for 'and'
-            if self.system == 'cubic':
-                return np.where((rho[...,0] >= rho[...,1]) * \
-                                (rho[...,1] >= rho[...,2]) * \
-                                (rho[...,2] >= 0),True,False)
-            elif self.system == 'hexagonal':
-                return np.where((rho[...,0] >= rho[...,1]*np.sqrt(3)) * \
-                                (rho[...,1] >= 0) * \
-                                (rho[...,2] >= 0),True,False)
-            elif self.system == 'tetragonal':
-                return np.where((rho[...,0] >= rho[...,1]) * \
-                                (rho[...,1] >= 0) * \
-                                (rho[...,2] >= 0),True,False)
-            elif self.system == 'orthorhombic':
-                return np.where((rho[...,0] >= 0) * \
-                                (rho[...,1] >= 0) * \
-                                (rho[...,2] >= 0),True,False)
-            else:
-                return np.ones_like(rho[...,0],dtype=bool)
-
-
-    #ToDo: IPF color in separate function
-    def in_SST(self,vector,proper=False,color=False):
-        """
-        Check whether given vector falls into standard stereographic triangle of own symmetry.
-
-        proper considers only vectors with z >= 0, hence uses two neighboring SSTs.
-        Return inverse pole figure color if requested.
-        Bases are computed from
-
-        >>> basis = {'cubic' :       np.linalg.inv(np.array([[0.,0.,1.],                            # direction of red
-        ...                                                  [1.,0.,1.]/np.sqrt(2.),                # direction of green
-        ...                                                  [1.,1.,1.]/np.sqrt(3.)]).T),           # direction of blue
-        ...          'hexagonal' :   np.linalg.inv(np.array([[0.,0.,1.],                            # direction of red
-        ...                                                  [1.,0.,0.],                            # direction of green
-        ...                                                  [np.sqrt(3.),1.,0.]/np.sqrt(4.)]).T),  # direction of blue
-        ...          'tetragonal' :  np.linalg.inv(np.array([[0.,0.,1.],                            # direction of red
-        ...                                                  [1.,0.,0.],                            # direction of green
-        ...                                                  [1.,1.,0.]/np.sqrt(2.)]).T),           # direction of blue
-        ...          'orthorhombic': np.linalg.inv(np.array([[0.,0.,1.],                            # direction of red
-        ...                                                  [1.,0.,0.],                            # direction of green
-        ...                                                  [0.,1.,0.]]).T),                       # direction of blue
-        ...         }
-
-        """
-        if(vector.shape[-1] != 3):
-            raise ValueError('Input is not a 3D vector field.')
-
-        if self.system == 'cubic':
-            basis = {'improper':np.array([ [-1.            ,  0.            ,  1. ],
-                                           [ np.sqrt(2.)   , -np.sqrt(2.)   ,  0. ],
-                                           [ 0.            ,  np.sqrt(3.)   ,  0. ] ]),
-                       'proper':np.array([ [ 0.            , -1.            ,  1. ],
-                                           [-np.sqrt(2.)   , np.sqrt(2.)    ,  0. ],
-                                           [ np.sqrt(3.)   ,  0.            ,  0. ] ]),
-                    }
-        elif self.system == 'hexagonal':
-            basis = {'improper':np.array([ [ 0.            ,  0.            ,  1. ],
-                                           [ 1.            , -np.sqrt(3.)   ,  0. ],
-                                           [ 0.            ,  2.            ,  0. ] ]),
-                     'proper':np.array([   [ 0.            ,  0.            ,  1. ],
-                                           [-1.            ,  np.sqrt(3.)   ,  0. ],
-                                           [ np.sqrt(3.)   , -1.            ,  0. ] ]),
-                    }
-        elif self.system == 'tetragonal':
-            basis = {'improper':np.array([ [ 0.            ,  0.            ,  1. ],
-                                           [ 1.            , -1.            ,  0. ],
-                                           [ 0.            ,  np.sqrt(2.)   ,  0. ] ]),
-                     'proper':np.array([   [ 0.            ,  0.            ,  1. ],
-                                           [-1.            ,  1.            ,  0. ],
-                                           [ np.sqrt(2.)   ,  0.            ,  0. ] ]),
-                    }
-        elif self.system == 'orthorhombic':
-            basis = {'improper':np.array([ [ 0., 0., 1.],
-                                           [ 1., 0., 0.],
-                                           [ 0., 1., 0.] ]),
-                       'proper':np.array([ [ 0., 0., 1.],
-                                           [-1., 0., 0.],
-                                           [ 0., 1., 0.] ]),
-                    }
-        else:                                                                                       # direct exit for unspecified symmetry
-            if color:
-                return (np.ones_like(vector[...,0],bool),np.zeros_like(vector))
-            else:
-                return  np.ones_like(vector[...,0],bool)
-
-
-        b_i = np.broadcast_to(basis['improper'],vector.shape+(3,))
-        if proper:
-            b_p = np.broadcast_to(basis['proper'], vector.shape+(3,))
-            improper = np.all(np.around(np.einsum('...ji,...i',b_i,vector),12)>=0.0,axis=-1,keepdims=True)
-            theComponents = np.where(np.broadcast_to(improper,vector.shape),
-                                     np.around(np.einsum('...ji,...i',b_i,vector),12),
-                                     np.around(np.einsum('...ji,...i',b_p,vector),12))
-        else:
-            vector_ = np.block([vector[...,0:2],np.abs(vector[...,2:3])])                           # z component projects identical
-            theComponents = np.around(np.einsum('...ji,...i',b_i,vector_),12)
-
-        in_SST = np.all(theComponents >= 0.0,axis=-1)
-
-        if color:                                                                                   # have to return color array
-            with np.errstate(invalid='ignore',divide='ignore'):
-                rgb = (theComponents/np.linalg.norm(theComponents,axis=-1,keepdims=True))**0.5      # smoothen color ramps
-                rgb = np.minimum(1.,rgb)                                                            # limit to maximum intensity
-                rgb /= np.max(rgb,axis=-1,keepdims=True)                                            # normalize to (HS)V = 1
-            rgb[np.broadcast_to(~in_SST.reshape(vector[...,0].shape+(1,)),vector.shape)] = 0.0
-            return (in_SST,rgb)
-        else:
-            return in_SST
-
-
-# ******************************************************************************************
-class Lattice: # ToDo: Make a subclass of Symmetry!
-    """
-    Bravais lattice.
-
-    This contains only a mapping from Bravais lattice to symmetry
-    and orientation relationships. It could include twin and slip systems.
-
-    References
-    ----------
-    https://en.wikipedia.org/wiki/Bravais_lattice
-
-    """
-
-    lattices = {
-                'iso':      {'system':None},
-                'triclinic':{'system':None},
-                'bct':      {'system':'tetragonal'},
-                'hex':      {'system':'hexagonal'},
-                'fcc':      {'system':'cubic','c/a':1.0},
-                'bcc':      {'system':'cubic','c/a':1.0},
-               }
-
-
-    def __init__(self,lattice,c_over_a=None):
-        """
-        New lattice of given type.
-
-        Parameters
-        ----------
-        lattice : str
-            Bravais lattice.
-
-        """
-        self.lattice  = lattice
-        self.symmetry = Symmetry(self.lattices[lattice]['system'])
-
-        # transition to subclass
-        self.system                 = self.symmetry.system
-        self.in_SST                 = self.symmetry.in_SST
-        self.in_FZ                  = self.symmetry.in_FZ
-        self.in_disorientation_SST  = self.symmetry.in_disorientation_SST
-
-    def __repr__(self):
-        """Report basic lattice information."""
-        return f'Bravais lattice {self.lattice} ({self.symmetry} crystal system)'
-
-
-    # Kurdjomov--Sachs orientation relationship for fcc <-> bcc transformation
-    # from S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013
-    # also see K. Kitahara et al., Acta Materialia 54:1279-1288, 2006
-    _KS = {'mapping':{'fcc':0,'bcc':1},
-        'planes': np.array([
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[  1,  1, -1],[  0,  1,  1]],
-        [[  1,  1, -1],[  0,  1,  1]],
-        [[  1,  1, -1],[  0,  1,  1]],
-        [[  1,  1, -1],[  0,  1,  1]],
-        [[  1,  1, -1],[  0,  1,  1]],
-        [[  1,  1, -1],[  0,  1,  1]]],dtype='float'),
-        'directions': np.array([
-        [[ -1,  0,  1],[ -1, -1,  1]],
-        [[ -1,  0,  1],[ -1,  1, -1]],
-        [[  0,  1, -1],[ -1, -1,  1]],
-        [[  0,  1, -1],[ -1,  1, -1]],
-        [[  1, -1,  0],[ -1, -1,  1]],
-        [[  1, -1,  0],[ -1,  1, -1]],
-        [[  1,  0, -1],[ -1, -1,  1]],
-        [[  1,  0, -1],[ -1,  1, -1]],
-        [[ -1, -1,  0],[ -1, -1,  1]],
-        [[ -1, -1,  0],[ -1,  1, -1]],
-        [[  0,  1,  1],[ -1, -1,  1]],
-        [[  0,  1,  1],[ -1,  1, -1]],
-        [[  0, -1,  1],[ -1, -1,  1]],
-        [[  0, -1,  1],[ -1,  1, -1]],
-        [[ -1,  0, -1],[ -1, -1,  1]],
-        [[ -1,  0, -1],[ -1,  1, -1]],
-        [[  1,  1,  0],[ -1, -1,  1]],
-        [[  1,  1,  0],[ -1,  1, -1]],
-        [[ -1,  1,  0],[ -1, -1,  1]],
-        [[ -1,  1,  0],[ -1,  1, -1]],
-        [[  0, -1, -1],[ -1, -1,  1]],
-        [[  0, -1, -1],[ -1,  1, -1]],
-        [[  1,  0,  1],[ -1, -1,  1]],
-        [[  1,  0,  1],[ -1,  1, -1]]],dtype='float')}
-
-    # Greninger--Troiano orientation relationship for fcc <-> bcc transformation
-    # from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
-    _GT = {'mapping':{'fcc':0,'bcc':1},
-        'planes': np.array([
-        [[  1,  1,  1],[  1,  0,  1]],
-        [[  1,  1,  1],[  1,  1,  0]],
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[ -1, -1,  1],[ -1,  0,  1]],
-        [[ -1, -1,  1],[ -1, -1,  0]],
-        [[ -1, -1,  1],[  0, -1,  1]],
-        [[ -1,  1,  1],[ -1,  0,  1]],
-        [[ -1,  1,  1],[ -1,  1,  0]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  1,  0,  1]],
-        [[  1, -1,  1],[  1, -1,  0]],
-        [[  1, -1,  1],[  0, -1,  1]],
-        [[  1,  1,  1],[  1,  1,  0]],
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[  1,  1,  1],[  1,  0,  1]],
-        [[ -1, -1,  1],[ -1, -1,  0]],
-        [[ -1, -1,  1],[  0, -1,  1]],
-        [[ -1, -1,  1],[ -1,  0,  1]],
-        [[ -1,  1,  1],[ -1,  1,  0]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[ -1,  0,  1]],
-        [[  1, -1,  1],[  1, -1,  0]],
-        [[  1, -1,  1],[  0, -1,  1]],
-        [[  1, -1,  1],[  1,  0,  1]]],dtype='float'),
-        'directions': np.array([
-        [[ -5,-12, 17],[-17, -7, 17]],
-        [[ 17, -5,-12],[ 17,-17, -7]],
-        [[-12, 17, -5],[ -7, 17,-17]],
-        [[  5, 12, 17],[ 17,  7, 17]],
-        [[-17,  5,-12],[-17, 17, -7]],
-        [[ 12,-17, -5],[  7,-17,-17]],
-        [[ -5, 12,-17],[-17,  7,-17]],
-        [[ 17,  5, 12],[ 17, 17,  7]],
-        [[-12,-17,  5],[ -7,-17, 17]],
-        [[  5,-12,-17],[ 17, -7,-17]],
-        [[-17, -5, 12],[-17,-17,  7]],
-        [[ 12, 17,  5],[  7, 17, 17]],
-        [[ -5, 17,-12],[-17, 17, -7]],
-        [[-12, -5, 17],[ -7,-17, 17]],
-        [[ 17,-12, -5],[ 17, -7,-17]],
-        [[  5,-17,-12],[ 17,-17, -7]],
-        [[ 12,  5, 17],[  7, 17, 17]],
-        [[-17, 12, -5],[-17,  7,-17]],
-        [[ -5,-17, 12],[-17,-17,  7]],
-        [[-12,  5,-17],[ -7, 17,-17]],
-        [[ 17, 12,  5],[ 17,  7, 17]],
-        [[  5, 17, 12],[ 17, 17,  7]],
-        [[ 12, -5,-17],[  7,-17,-17]],
-        [[-17,-12,  5],[-17,-7, 17]]],dtype='float')}
-
-    # Greninger--Troiano' orientation relationship for fcc <-> bcc transformation
-    # from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
-    _GTprime = {'mapping':{'fcc':0,'bcc':1},
-        'planes': np.array([
-        [[  7, 17, 17],[ 12,  5, 17]],
-        [[ 17,  7, 17],[ 17, 12,  5]],
-        [[ 17, 17,  7],[  5, 17, 12]],
-        [[ -7,-17, 17],[-12, -5, 17]],
-        [[-17, -7, 17],[-17,-12,  5]],
-        [[-17,-17,  7],[ -5,-17, 12]],
-        [[  7,-17,-17],[ 12, -5,-17]],
-        [[ 17, -7,-17],[ 17,-12, -5]],
-        [[ 17,-17, -7],[  5,-17,-12]],
-        [[ -7, 17,-17],[-12,  5,-17]],
-        [[-17,  7,-17],[-17, 12, -5]],
-        [[-17, 17, -7],[ -5, 17,-12]],
-        [[  7, 17, 17],[ 12, 17,  5]],
-        [[ 17,  7, 17],[  5, 12, 17]],
-        [[ 17, 17,  7],[ 17,  5, 12]],
-        [[ -7,-17, 17],[-12,-17,  5]],
-        [[-17, -7, 17],[ -5,-12, 17]],
-        [[-17,-17,  7],[-17, -5, 12]],
-        [[  7,-17,-17],[ 12,-17, -5]],
-        [[ 17, -7,-17],[ 5, -12,-17]],
-        [[ 17,-17, -7],[ 17, -5,-12]],
-        [[ -7, 17,-17],[-12, 17, -5]],
-        [[-17,  7,-17],[ -5, 12,-17]],
-        [[-17, 17, -7],[-17,  5,-12]]],dtype='float'),
-        'directions': np.array([
-        [[  0,  1, -1],[  1,  1, -1]],
-        [[ -1,  0,  1],[ -1,  1,  1]],
-        [[  1, -1,  0],[  1, -1,  1]],
-        [[  0, -1, -1],[ -1, -1, -1]],
-        [[  1,  0,  1],[  1, -1,  1]],
-        [[  1, -1,  0],[  1, -1, -1]],
-        [[  0,  1, -1],[ -1,  1, -1]],
-        [[  1,  0,  1],[  1,  1,  1]],
-        [[ -1, -1,  0],[ -1, -1,  1]],
-        [[  0, -1, -1],[  1, -1, -1]],
-        [[ -1,  0,  1],[ -1, -1,  1]],
-        [[ -1, -1,  0],[ -1, -1, -1]],
-        [[  0, -1,  1],[  1, -1,  1]],
-        [[  1,  0, -1],[  1,  1, -1]],
-        [[ -1,  1,  0],[ -1,  1,  1]],
-        [[  0,  1,  1],[ -1,  1,  1]],
-        [[ -1,  0, -1],[ -1, -1, -1]],
-        [[ -1,  1,  0],[ -1,  1, -1]],
-        [[  0, -1,  1],[ -1, -1,  1]],
-        [[ -1,  0, -1],[ -1,  1, -1]],
-        [[  1,  1,  0],[  1,  1,  1]],
-        [[  0,  1,  1],[  1,  1,  1]],
-        [[  1,  0, -1],[  1, -1, -1]],
-        [[  1,  1,  0],[  1,  1, -1]]],dtype='float')}
-
-    # Nishiyama--Wassermann orientation relationship for fcc <-> bcc transformation
-    # from H. Kitahara et al., Materials Characterization 54:378-386, 2005
-    _NW = {'mapping':{'fcc':0,'bcc':1},
-        'planes': np.array([
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[  1,  1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[ -1,  1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  0,  1,  1]],
-        [[  1, -1,  1],[  0,  1,  1]],
-        [[ -1, -1,  1],[  0,  1,  1]],
-        [[ -1, -1,  1],[  0,  1,  1]],
-        [[ -1, -1,  1],[  0,  1,  1]]],dtype='float'),
-        'directions': np.array([
-        [[  2, -1, -1],[  0, -1,  1]],
-        [[ -1,  2, -1],[  0, -1,  1]],
-        [[ -1, -1,  2],[  0, -1,  1]],
-        [[ -2, -1, -1],[  0, -1,  1]],
-        [[  1,  2, -1],[  0, -1,  1]],
-        [[  1, -1,  2],[  0, -1,  1]],
-        [[  2,  1, -1],[  0, -1,  1]],
-        [[ -1, -2, -1],[  0, -1,  1]],
-        [[ -1,  1,  2],[  0, -1,  1]],
-        [[  2, -1,  1],[  0, -1,  1]], #It is wrong in the paper, but matrix is correct
-        [[ -1,  2,  1],[  0, -1,  1]],
-        [[ -1, -1, -2],[  0, -1,  1]]],dtype='float')}
-
-    # Pitsch orientation relationship for fcc <-> bcc transformation
-    # from Y. He et al., Acta Materialia 53:1179-1190, 2005
-    _Pitsch = {'mapping':{'fcc':0,'bcc':1},
-        'planes': np.array([
-        [[  0,  1,  0],[ -1,  0,  1]],
-        [[  0,  0,  1],[  1, -1,  0]],
-        [[  1,  0,  0],[  0,  1, -1]],
-        [[  1,  0,  0],[  0, -1, -1]],
-        [[  0,  1,  0],[ -1,  0, -1]],
-        [[  0,  0,  1],[ -1, -1,  0]],
-        [[  0,  1,  0],[ -1,  0, -1]],
-        [[  0,  0,  1],[ -1, -1,  0]],
-        [[  1,  0,  0],[  0, -1, -1]],
-        [[  1,  0,  0],[  0, -1,  1]],
-        [[  0,  1,  0],[  1,  0, -1]],
-        [[  0,  0,  1],[ -1,  1,  0]]],dtype='float'),
-        'directions': np.array([
-        [[  1,  0,  1],[  1, -1,  1]],
-        [[  1,  1,  0],[  1,  1, -1]],
-        [[  0,  1,  1],[ -1,  1,  1]],
-        [[  0,  1, -1],[ -1,  1, -1]],
-        [[ -1,  0,  1],[ -1, -1,  1]],
-        [[  1, -1,  0],[  1, -1, -1]],
-        [[  1,  0, -1],[  1, -1, -1]],
-        [[ -1,  1,  0],[ -1,  1, -1]],
-        [[  0, -1,  1],[ -1, -1,  1]],
-        [[  0,  1,  1],[ -1,  1,  1]],
-        [[  1,  0,  1],[  1, -1,  1]],
-        [[  1,  1,  0],[  1,  1, -1]]],dtype='float')}
-
-    # Bain orientation relationship for fcc <-> bcc transformation
-    # from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
-    _Bain = {'mapping':{'fcc':0,'bcc':1},
-        'planes': np.array([
-        [[  1,  0,  0],[  1,  0,  0]],
-        [[  0,  1,  0],[  0,  1,  0]],
-        [[  0,  0,  1],[  0,  0,  1]]],dtype='float'),
-        'directions': np.array([
-        [[  0,  1,  0],[  0,  1,  1]],
-        [[  0,  0,  1],[  1,  0,  1]],
-        [[  1,  0,  0],[  1,  1,  0]]],dtype='float')}
-
-
-    def relation_operations(self,model):
-        """
-        Crystallographic orientation relationships for phase transformations.
-
-        References
-        ----------
-        S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013
-        https://doi.org/10.1016/j.jallcom.2012.02.004
-
-        K. Kitahara et al., Acta Materialia 54(5):1279-1288, 2006
-        https://doi.org/10.1016/j.actamat.2005.11.001
-
-        Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
-        https://doi.org/10.1107/S0021889805038276
-
-        H. Kitahara et al., Materials Characterization 54(4-5):378-386, 2005
-        https://doi.org/10.1016/j.matchar.2004.12.015
-
-        Y. He et al., Acta Materialia 53(4):1179-1190, 2005
-        https://doi.org/10.1016/j.actamat.2004.11.021
-
-        """
-        models={'KS':self._KS, 'GT':self._GT,          'GT_prime':self._GTprime,
-                'NW':self._NW, 'Pitsch': self._Pitsch, 'Bain':self._Bain}
-        try:
-            relationship = models[model]
-        except KeyError :
-            raise KeyError(f'Orientation relationship "{model}" is unknown')
-
-        if self.lattice not in relationship['mapping']:
-            raise ValueError(f'Relationship "{model}" not supported for lattice "{self.lattice}"')
-
-        r = {'lattice':Lattice((set(relationship['mapping'])-{self.lattice}).pop()),                # target lattice
-             'rotations':[] }
-
-        myPlane_id    = relationship['mapping'][self.lattice]
-        otherPlane_id = (myPlane_id+1)%2
-        myDir_id      = myPlane_id    +2
-        otherDir_id   = otherPlane_id +2
-
-        for miller in np.hstack((relationship['planes'],relationship['directions'])):
-            myPlane     = miller[myPlane_id]/    np.linalg.norm(miller[myPlane_id])
-            myDir       = miller[myDir_id]/      np.linalg.norm(miller[myDir_id])
-            myMatrix    = np.array([myDir,np.cross(myPlane,myDir),myPlane])
-
-            otherPlane  = miller[otherPlane_id]/ np.linalg.norm(miller[otherPlane_id])
-            otherDir    = miller[otherDir_id]/   np.linalg.norm(miller[otherDir_id])
-            otherMatrix = np.array([otherDir,np.cross(otherPlane,otherDir),otherPlane])
-
-            r['rotations'].append(np.dot(otherMatrix.T,myMatrix))
-
-        r['rotations'] = np.array(r['rotations'])
-
-        return r

python/damask/_result.py

@@ -15,12 +15,12 @@ from numpy.lib import recfunctions as rfn
 import damask
 from . import VTK
 from . import Table
-from . import Rotation
 from . import Orientation
 from . import grid_filters
 from . import mechanics
 from . import util
 
+h5py3 = h5py.__version__[0] == '3'
 
 class Result:
     """
@@ -93,7 +93,7 @@ class Result:
 
 
     def __repr__(self):
-        """Show selected data."""
+        """Show summary of file content."""
         all_selected_increments = self.selection['increments']
 
         self.pick('increments',all_selected_increments[0:1])
@@ -280,7 +280,8 @@ class Result:
                 for path_old in self.get_dataset_location(name_old):
                     path_new = os.path.join(os.path.dirname(path_old),name_new)
                     f[path_new] = f[path_old]
-                    f[path_new].attrs['Renamed'] = 'Original name: {}'.encode()
+                    f[path_new].attrs['Renamed'] = f'Original name: {name_old}' if h5py3 else \
+                                                   f'Original name: {name_old}'.encode()
                     del f[path_old]
         else:
             raise PermissionError('Rename operation not permitted')
@@ -422,8 +423,13 @@ class Result:
                             for d in f[group].keys():
                                 try:
                                     dataset = f['/'.join([group,d])]
-                                    unit  = f" / {dataset.attrs['Unit'].decode()}" if 'Unit' in dataset.attrs else ''
-                                    description = dataset.attrs['Description'].decode()
+                                    if 'Unit' in dataset.attrs:
+                                        unit = f" / {dataset.attrs['Unit']}" if h5py3 else \
+                                               f" / {dataset.attrs['Unit'].decode()}"
+                                    else:
+                                        unit = ''
+                                    description = dataset.attrs['Description'] if h5py3 else \
+                                                  dataset.attrs['Description'].decode()
                                     message += f'        {d}{unit}: {description}\n'
                                 except KeyError:
                                     pass
@@ -463,7 +469,8 @@ class Result:
     def get_crystal_structure(self):                                                                # ToDo: extension to multi constituents/phase
         """Info about the crystal structure."""
         with h5py.File(self.fname,'r') as f:
-            return f[self.get_dataset_location('orientation')[0]].attrs['Lattice'].astype('str')    # np.bytes_ to string
+            return f[self.get_dataset_location('O')[0]].attrs['Lattice'] if h5py3 else \
+                   f[self.get_dataset_location('O')[0]].attrs['Lattice'].decode()
 
 
     def enable_user_function(self,func):
@@ -735,11 +742,13 @@ class Result:
     def _add_IPF_color(q,l):
         m = util.scale_to_coprime(np.array(l))
 
-        o = Orientation(Rotation(rfn.structured_to_unstructured(q['data'])),
-                        lattice = q['meta']['Lattice'])
+        o = Orientation(rotation = (rfn.structured_to_unstructured(q['data'])),
+                        lattice  = {'fcc':'cF',
+                                    'bcc':'cI',
+                                    'hex':'hP'}[q['meta']['Lattice']])
 
         return {
-                'data': np.uint8(o.IPF_color(l)*255),
+                'data': np.uint8(o.IPF_color(o.to_SST(l))*255),
                 'label': 'IPFcolor_[{} {} {}]'.format(*m),
                 'meta' : {
                           'Unit':        '8-bit RGB',
@@ -788,20 +797,26 @@ class Result:
 
 
     @staticmethod
-    def _add_Mises(T_sym):
-        t = 'strain' if T_sym['meta']['Unit'] == '1' else \
-            'stress'
+    def _add_Mises(T_sym,kind):
+        k = kind
+        if k is None:
+            if T_sym['meta']['Unit'] == '1':
+                k = 'strain'
+            elif T_sym['meta']['Unit'] == 'Pa':
+                k = 'stress'
+        if k not in ['stress', 'strain']:
+            raise ValueError('invalid von Mises kind {kind}')
 
         return {
-                'data':  (mechanics.Mises_strain if t=='strain' else mechanics.Mises_stress)(T_sym['data']),
+                'data':  (mechanics.Mises_strain if k=='strain' else mechanics.Mises_stress)(T_sym['data']),
                 'label': f"{T_sym['label']}_vM",
                 'meta':  {
                           'Unit':        T_sym['meta']['Unit'],
-                          'Description': f"Mises equivalent {t} of {T_sym['label']} ({T_sym['meta']['Description']})",
+                          'Description': f"Mises equivalent {k} of {T_sym['label']} ({T_sym['meta']['Description']})",
                           'Creator':     'add_Mises'
                           }
                 }
-    def add_Mises(self,T_sym):
+    def add_Mises(self,T_sym,kind=None):
         """
         Add the equivalent Mises stress or strain of a symmetric tensor.
 
@@ -809,9 +824,12 @@ class Result:
         ----------
         T_sym : str
             Label of symmetric tensorial stress or strain dataset.
+        kind : {'stress', 'strain', None}, optional
+            Kind of the von Mises equivalent. Defaults to None, in which case
+            it is selected based on the unit of the dataset ('1' -> strain, 'Pa' -> stress').
 
         """
-        self._add_generic_pointwise(self._add_Mises,{'T_sym':T_sym})
+        self._add_generic_pointwise(self._add_Mises,{'T_sym':T_sym},{'kind':kind})
 
 
     @staticmethod
@@ -880,42 +898,47 @@ class Result:
         self._add_generic_pointwise(self._add_PK2,{'P':P,'F':F})
 
 
-    @staticmethod
-    def _add_pole(q,p,polar):
-        pole      = np.array(p)
-        unit_pole = pole/np.linalg.norm(pole)
-        m         = util.scale_to_coprime(pole)
-        rot       = Rotation(q['data'].view(np.double).reshape(-1,4))
+# The add_pole functionality needs discussion.
+# The new Crystal object can perform such a calculation but the outcome depends on the lattice parameters
+# as well as on whether a direction or plane is concerned (see the DAMASK_examples/pole_figure notebook).
+# Below code appears to be too simplistic.
 
-        rotatedPole = rot @ np.broadcast_to(unit_pole,rot.shape+(3,))                               # rotate pole according to crystal orientation
-        xy = rotatedPole[:,0:2]/(1.+abs(unit_pole[2]))                                              # stereographic projection
-        coords = 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])])
-        return {
-                'data': coords,
-                'label': 'p^{}_[{} {} {})'.format(u'rφ' if polar else 'xy',*m),
-                'meta' : {
-                          'Unit':        '1',
-                          'Description': '{} coordinates of stereographic projection of pole (direction/plane) in crystal frame'\
-                                         .format('Polar' if polar else 'Cartesian'),
-                          'Creator':     'add_pole'
-                         }
-               }
-    def add_pole(self,q,p,polar=False):
-        """
-        Add coordinates of stereographic projection of given pole in crystal frame.
-
-        Parameters
-        ----------
-        q : str
-            Label of the dataset containing the crystallographic orientation as quaternions.
-        p : numpy.array of shape (3)
-            Crystallographic direction or plane.
-        polar : bool, optional
-            Give pole in polar coordinates. Defaults to False.
-
-        """
-        self._add_generic_pointwise(self._add_pole,{'q':q},{'p':p,'polar':polar})
+    # @staticmethod
+    # def _add_pole(q,p,polar):
+    #     pole      = np.array(p)
+    #     unit_pole = pole/np.linalg.norm(pole)
+    #     m         = util.scale_to_coprime(pole)
+    #     rot       = Rotation(q['data'].view(np.double).reshape(-1,4))
+    #
+    #     rotatedPole = rot @ np.broadcast_to(unit_pole,rot.shape+(3,))                               # rotate pole according to crystal orientation
+    #     xy = rotatedPole[:,0:2]/(1.+abs(unit_pole[2]))                                              # stereographic projection
+    #     coords = 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])])
+    #     return {
+    #             'data': coords,
+    #             'label': 'p^{}_[{} {} {})'.format(u'rφ' if polar else 'xy',*m),
+    #             'meta' : {
+    #                       'Unit':        '1',
+    #                       'Description': '{} coordinates of stereographic projection of pole (direction/plane) in crystal frame'\
+    #                                      .format('Polar' if polar else 'Cartesian'),
+    #                       'Creator':     'add_pole'
+    #                      }
+    #            }
+    # def add_pole(self,q,p,polar=False):
+    #     """
+    #     Add coordinates of stereographic projection of given pole in crystal frame.
+    #
+    #     Parameters
+    #     ----------
+    #     q : str
+    #         Label of the dataset containing the crystallographic orientation as quaternions.
+    #     p : numpy.array of shape (3)
+    #         Crystallographic direction or plane.
+    #     polar : bool, optional
+    #         Give pole in polar coordinates. Defaults to False.
+    #
+    #     """
+    #     self._add_generic_pointwise(self._add_pole,{'q':q},{'p':p,'polar':polar})
 
 
     @staticmethod
@@ -1035,7 +1058,7 @@ class Result:
                     loc  = f[group+'/'+label]
                     datasets_in[arg]={'data' :loc[()],
                                       'label':label,
-                                      'meta': {k:v.decode() for k,v in loc.attrs.items()}}
+                                      'meta': {k:(v if h5py3 else v.decode()) for k,v in loc.attrs.items()}}
             lock.release()
             r = func(**datasets_in,**args)
             return [group,r]
@@ -1080,17 +1103,21 @@ class Result:
                     if self._allow_modification and result[0]+'/'+result[1]['label'] in f:
                         dataset = f[result[0]+'/'+result[1]['label']]
                         dataset[...] = result[1]['data']
-                        dataset.attrs['Overwritten'] = 'Yes'.encode()
+                        dataset.attrs['Overwritten'] = 'Yes' if h5py3 else \
+                                                       'Yes'.encode()
                     else:
                         dataset = f[result[0]].create_dataset(result[1]['label'],data=result[1]['data'])
 
                     now = datetime.datetime.now().astimezone()
-                    dataset.attrs['Created'] = now.strftime('%Y-%m-%d %H:%M:%S%z').encode()
+                    dataset.attrs['Created'] = now.strftime('%Y-%m-%d %H:%M:%S%z') if h5py3 else \
+                                               now.strftime('%Y-%m-%d %H:%M:%S%z').encode()
 
                     for l,v in result[1]['meta'].items():
-                        dataset.attrs[l]=v.encode()
-                    creator = f"damask.Result.{dataset.attrs['Creator'].decode()} v{damask.version}"
-                    dataset.attrs['Creator'] = creator.encode()
+                        dataset.attrs[l]=v if h5py3 else v.encode()
+                    creator = dataset.attrs['Creator'] if h5py3 else \
+                              dataset.attrs['Creator'].decode()
+                    dataset.attrs['Creator'] = f"damask.Result.{creator} v{damask.version}" if h5py3 else \
+                                               f"damask.Result.{creator} v{damask.version}".encode()
 
                 except (OSError,RuntimeError) as err:
                     print(f'Could not add dataset: {err}.')

python/damask/_rotation.py

@@ -13,18 +13,18 @@ _R1   = (3.*np.pi/4.)**(1./3.)
 
 class Rotation:
     u"""
-    Orientation stored with functionality for conversion to different representations.
+    Rotation with functionality for conversion between different representations.
 
     The following conventions apply:
 
-    - coordinate frames are right-handed.
-    - a rotation angle ω is taken to be positive for a counterclockwise rotation
+    - Coordinate frames are right-handed.
+    - A rotation angle ω is taken to be positive for a counterclockwise rotation
       when viewing from the end point of the rotation axis towards the origin.
-    - rotations will be interpreted in the passive sense.
+    - Rotations will be interpreted in the passive sense.
     - Euler angle triplets are implemented using the Bunge convention,
-      with the angular ranges as [0,2π], [0,π], [0,2π].
-    - the rotation angle ω is limited to the interval [0,π].
-    - the real part of a quaternion is positive, Re(q) > 0
+      with angular ranges of [0,2π], [0,π], [0,2π].
+    - The rotation angle ω is limited to the interval [0,π].
+    - The real part of a quaternion is positive, Re(q) > 0
     - P = -1 (as default).
 
     Examples
@@ -33,7 +33,7 @@ class Rotation:
     coordinates "b" expressed in system "B":
 
     - b = Q @ a
-    - b = np.dot(Q.asMatrix(),a)
+    - b = np.dot(Q.as_matrix(),a)
 
     References
     ----------
@@ -44,20 +44,83 @@ class Rotation:
 
     __slots__ = ['quaternion']
 
-    def __init__(self,quaternion = np.array([1.0,0.0,0.0,0.0])):
+    def __init__(self,rotation = np.array([1.0,0.0,0.0,0.0])):
         """
-        Initializes to identity unless specified.
+        Initialize rotation object.
 
         Parameters
         ----------
-        quaternion : numpy.ndarray, optional
+        rotation : list, numpy.ndarray, Rotation, optional
             Unit quaternion in positive real hemisphere.
             Use .from_quaternion to perform a sanity check.
+            Defaults to no rotation.
 
         """
-        if quaternion.shape[-1] != 4:
-            raise ValueError('Not a quaternion')
-        self.quaternion = quaternion.copy()
+        if isinstance(rotation,Rotation):
+            self.quaternion = rotation.quaternion.copy()
+        elif np.array(rotation).shape[-1] == 4:
+            self.quaternion = np.array(rotation)
+        else:
+            raise ValueError('"rotation" is neither a Rotation nor a quaternion')
+
+
+    def __repr__(self):
+        """Represent rotation as unit quaternion, rotation matrix, and Bunge-Euler angles."""
+        return 'Quaternions:\n'+str(self.quaternion) \
+               if self.quaternion.shape != (4,) else \
+               '\n'.join([
+               'Quaternion: (real={:.3f}, imag=<{:+.3f}, {:+.3f}, {:+.3f}>)'.format(*(self.quaternion)),
+               'Matrix:\n{}'.format(np.round(self.as_matrix(),8)),
+               'Bunge Eulers / deg: ({:3.2f}, {:3.2f}, {:3.2f})'.format(*self.as_Eulers(degrees=True)),
+                ])
+
+
+    # ToDo: Check difference __copy__ vs __deepcopy__
+    def __copy__(self,**kwargs):
+        """Copy."""
+        return self.__class__(rotation=kwargs['rotation'] if 'rotation' in kwargs else self.quaternion)
+
+    copy = __copy__
+
+
+    def __getitem__(self,item):
+        """Return slice according to item."""
+        return self.copy() \
+               if self.shape == () else \
+               self.copy(rotation=self.quaternion[item+(slice(None),)] if isinstance(item,tuple) else self.quaternion[item])
+
+
+    def __eq__(self,other):
+        """
+        Equal to other.
+
+        Equality is determined taking limited floating point precision into
+        account. See numpy.allclose for details.
+
+        Parameters
+        ----------
+        other : Rotation
+            Rotation to check for equality.
+
+        """
+        return      np.prod(self.shape,dtype=int) == np.prod(other.shape,dtype=int) \
+                and np.allclose(self.quaternion,other.quaternion)
+
+
+    def __neq__(self,other):
+        """
+        Not Equal to other.
+
+        Equality is determined taking limited floating point precision into
+        account. See numpy.allclose for details.
+
+        Parameters
+        ----------
+        other : Rotation
+            Rotation to check for inequality.
+
+        """
+        return not self.__eq__(other)
 
 
     @property
@@ -65,39 +128,36 @@ class Rotation:
         return self.quaternion.shape[:-1]
 
 
-    # ToDo: Check difference __copy__ vs __deepcopy__
-    def __copy__(self):
-        """Copy."""
-        return self.__class__(self.quaternion)
-
-    copy = __copy__
-
-
-    def __repr__(self):
-        """Orientation displayed as unit quaternion, rotation matrix, and Bunge-Euler angles."""
-        if self.quaternion.shape != (4,):
-            return 'Quaternions:\n'+str(self.quaternion) # ToDo: could be nicer ...
-        return '\n'.join([
-               'Quaternion: (real={:.3f}, imag=<{:+.3f}, {:+.3f}, {:+.3f}>)'.format(*(self.quaternion)),
-               'Matrix:\n{}'.format(np.round(self.as_matrix(),8)),
-               'Bunge Eulers / deg: ({:3.2f}, {:3.2f}, {:3.2f})'.format(*self.as_Eulers(degrees=True)),
-                ])
-
-
-    def __getitem__(self,item):
-        """Iterate over leading/leftmost dimension of Rotation array."""
-        if self.shape == (): return self.copy()
-        if isinstance(item,tuple) and len(item) >= len(self):
-            raise IndexError('Too many indices')
-        return self.__class__(self.quaternion[item])
-
-
     def __len__(self):
         """Length of leading/leftmost dimension of Rotation array."""
         return 0 if self.shape == () else self.shape[0]
 
 
-    def __matmul__(self, other):
+    def __invert__(self):
+        """Inverse rotation (backward rotation)."""
+        dup = self.copy()
+        dup.quaternion[...,1:] *= -1
+        return dup
+
+
+    def __pow__(self,pwr):
+        """
+        Raise quaternion to power.
+
+        Equivalent to performing the rotation 'pwr' times.
+
+        Parameters
+        ----------
+        pwr : float
+            Power to raise quaternion to.
+
+        """
+        phi = np.arccos(self.quaternion[...,0:1])
+        p = self.quaternion[...,1:]/np.linalg.norm(self.quaternion[...,1:],axis=-1,keepdims=True)
+        return self.copy(rotation=Rotation(np.block([np.cos(pwr*phi),np.sin(pwr*phi)*p]))._standardize())
+
+
+    def __matmul__(self,other):
         """
         Rotation of vector, second or fourth order tensor, or rotation object.
 
@@ -112,14 +172,14 @@ class Rotation:
             Rotated vector, second or fourth order tensor, or rotation object.
 
         """
-        if isinstance(other, Rotation):
+        if isinstance(other,Rotation):
             q_m = self.quaternion[...,0:1]
             p_m = self.quaternion[...,1:]
             q_o = other.quaternion[...,0:1]
             p_o = other.quaternion[...,1:]
             q = (q_m*q_o - np.einsum('...i,...i',p_m,p_o).reshape(self.shape+(1,)))
             p = q_m*p_o + q_o*p_m + _P * np.cross(p_m,p_o)
-            return self.__class__(np.block([q,p]))._standardize()
+            return Rotation(np.block([q,p]))._standardize()
 
         elif isinstance(other,np.ndarray):
             if self.shape + (3,) == other.shape:
@@ -146,27 +206,89 @@ class Rotation:
 
 
     def _standardize(self):
-        """Standardize (ensure positive real hemisphere)."""
+        """Standardize quaternion (ensure positive real hemisphere)."""
         self.quaternion[self.quaternion[...,0] < 0.0] *= -1
         return self
 
-    def inverse(self):
-        """In-place inverse rotation (backward rotation)."""
-        self.quaternion[...,1:] *= -1
-        return self
 
-    def __invert__(self):
-        """Inverse rotation (backward rotation)."""
-        return self.copy().inverse()
+    def append(self,other):
+        """Extend rotation array along first dimension with other array."""
+        return self.copy(rotation=np.vstack((self.quaternion,other.quaternion)))
 
-    def inversed(self):
-        """Inverse rotation (backward rotation)."""
-        return ~ self
+
+    def flatten(self,order = 'C'):
+        """Flatten quaternion array."""
+        return self.copy(rotation=self.quaternion.reshape((-1,4),order=order))
+
+
+    def reshape(self,shape,order = 'C'):
+        """Reshape quaternion array."""
+        if isinstance(shape,(int,np.integer)): shape = (shape,)
+        return self.copy(rotation=self.quaternion.reshape(tuple(shape)+(4,),order=order))
+
+
+    def broadcast_to(self,shape,mode = 'right'):
+        """
+        Broadcast quaternion array to shape.
+
+        Parameters
+        ----------
+        shape : tuple
+            Shape of broadcasted array.
+        mode : str, optional
+            Where to preferentially locate missing dimensions.
+            Either 'left' or 'right' (default).
+
+        """
+        if isinstance(shape,(int,np.integer)): shape = (shape,)
+        return self.copy(rotation=np.broadcast_to(self.quaternion.reshape(util.shapeshifter(self.shape,shape,mode)+(4,)),
+                                                  shape+(4,)))
+
+
+    def average(self,weights = None):
+        """
+        Average rotations along last dimension.
+
+        Parameters
+        ----------
+        weights : list of floats, optional
+            Relative weight of each rotation.
+
+        Returns
+        -------
+        average : Rotation
+            Weighted average of original Rotation field.
+
+        References
+        ----------
+        Quaternion averaging
+        F. Landis Markley, Yang Cheng, John L. Crassidis, Yaakov Oshman
+        Journal of Guidance, Control, and Dynamics 30(4):1193-1197, 2007
+        10.2514/1.28949
+
+        """
+        def _M(quat):
+            """Intermediate representation supporting quaternion averaging."""
+            return np.einsum('...i,...j',quat,quat)
+
+        if not weights:
+            weights = np.ones(self.shape,dtype=float)
+
+        eig, vec = np.linalg.eig(np.sum(_M(self.quaternion) * weights[...,np.newaxis,np.newaxis],axis=-3) \
+                                /np.sum(                      weights[...,np.newaxis,np.newaxis],axis=-3))
+
+        return Rotation.from_quaternion(np.real(
+                                        np.squeeze(
+                                        np.take_along_axis(vec,
+                                                           eig.argmax(axis=-1)[...,np.newaxis,np.newaxis],
+                                                           axis=-1),
+                                        axis=-1)),
+                                        accept_homomorph = True)
 
 
     def misorientation(self,other):
         """
-        Get Misorientation.
+        Calculate misorientation from self to other Rotation.
 
         Parameters
         ----------
@@ -177,33 +299,6 @@ class Rotation:
         return other@~self
 
 
-    def broadcast_to(self,shape):
-        if isinstance(shape,(int,np.integer)): shape = (shape,)
-        if self.shape == ():
-            q = np.broadcast_to(self.quaternion,shape+(4,))
-        else:
-            q = np.block([np.broadcast_to(self.quaternion[...,0:1],shape).reshape(shape+(1,)),
-                          np.broadcast_to(self.quaternion[...,1:2],shape).reshape(shape+(1,)),
-                          np.broadcast_to(self.quaternion[...,2:3],shape).reshape(shape+(1,)),
-                          np.broadcast_to(self.quaternion[...,3:4],shape).reshape(shape+(1,))])
-        return self.__class__(q)
-
-
-    def average(self,other): #ToDo: discuss calling for vectors
-        """
-        Calculate the average rotation.
-
-        Parameters
-        ----------
-        other : Rotation
-            Rotation from which the average is rotated.
-
-        """
-        if self.quaternion.shape != (4,) or other.quaternion.shape != (4,):
-            raise NotImplementedError('Support for multiple rotations missing')
-        return Rotation.from_average([self,other])
-
-
     ################################################################################################
     # convert to different orientation representations (numpy arrays)
 
@@ -326,20 +421,6 @@ class Rotation:
         """
         return Rotation._qu2cu(self.quaternion)
 
-    @property
-    def M(self): # ToDo not sure about the name: as_M or M? we do not have a from_M
-        """
-        Intermediate representation supporting quaternion averaging.
-
-        References
-        ----------
-        F. Landis Markley et al., Journal of Guidance, Control, and Dynamics 30(4):1193-1197, 2007
-        https://doi.org/10.2514/1.28949
-
-        """
-        return np.einsum('...i,...j',self.quaternion,self.quaternion)
-
-
     ################################################################################################
     # Static constructors. The input data needs to follow the conventions, options allow to
     # relax the conventions.
@@ -347,7 +428,7 @@ class Rotation:
     def from_quaternion(q,
                         accept_homomorph = False,
                         P = -1,
-                        acceptHomomorph = None): # old name (for compatibility)
+                        **kwargs):
         """
         Initialize from quaternion.
 
@@ -363,15 +444,13 @@ class Rotation:
             Convention used. Defaults to -1.
 
         """
-        if acceptHomomorph is not None:
-            accept_homomorph = acceptHomomorph # for compatibility
         qu = np.array(q,dtype=float)
         if qu.shape[:-2:-1] != (4,):
             raise ValueError('Invalid shape.')
         if abs(P) != 1:
             raise ValueError('P ∉ {-1,1}')
 
-        if P == 1: qu[...,1:4] *= -1
+        qu[...,1:4] *= -P
         if accept_homomorph:
             qu[qu[...,0] < 0.0] *= -1
         else:
@@ -384,7 +463,8 @@ class Rotation:
 
     @staticmethod
     def from_Eulers(phi,
-                    degrees = False):
+                    degrees = False,
+                    **kwargs):
         """
         Initialize from Bunge-Euler angles.
 
@@ -411,7 +491,8 @@ class Rotation:
     def from_axis_angle(axis_angle,
                         degrees = False,
                         normalize = False,
-                        P = -1):
+                        P = -1,
+                        **kwargs):
         """
         Initialize from Axis angle pair.
 
@@ -434,7 +515,7 @@ class Rotation:
         if abs(P) != 1:
             raise ValueError('P ∉ {-1,1}')
 
-        if P == 1:    ax[...,0:3] *= -1
+        ax[...,0:3] *= -P
         if degrees:   ax[...,  3]  = np.radians(ax[...,3])
         if normalize: ax[...,0:3] /= np.linalg.norm(ax[...,0:3],axis=-1,keepdims=True)
         if np.any(ax[...,3] < 0.0) or np.any(ax[...,3] > np.pi):
@@ -448,14 +529,15 @@ class Rotation:
     @staticmethod
     def from_basis(basis,
                    orthonormal = True,
-                   reciprocal = False):
+                   reciprocal = False,
+                   **kwargs):
         """
         Initialize from lattice basis vectors.
 
         Parameters
         ----------
         basis : numpy.ndarray of shape (...,3,3)
-            Three lattice basis vectors in three dimensions.
+            Three three-dimensional lattice basis vectors.
         orthonormal : boolean, optional
             Basis is strictly orthonormal, i.e. is free of stretch components. Defaults to True.
         reciprocal : boolean, optional
@@ -463,7 +545,7 @@ class Rotation:
 
         """
         om = np.array(basis,dtype=float)
-        if om.shape[:-3:-1] != (3,3):
+        if om.shape[-2:] != (3,3):
             raise ValueError('Invalid shape.')
 
         if reciprocal:
@@ -482,7 +564,7 @@ class Rotation:
         return Rotation(Rotation._om2qu(om))
 
     @staticmethod
-    def from_matrix(R):
+    def from_matrix(R,**kwargs):
         """
         Initialize from rotation matrix.
 
@@ -494,10 +576,40 @@ class Rotation:
         """
         return Rotation.from_basis(R)
 
+    @staticmethod
+    def from_parallel(a,b,
+                      **kwargs):
+        """
+        Initialize from pairs of two orthogonal lattice basis vectors.
+
+        Parameters
+        ----------
+        a : numpy.ndarray of shape (...,2,3)
+            Two three-dimensional lattice vectors of first orthogonal basis.
+        b : numpy.ndarray of shape (...,2,3)
+            Corresponding three-dimensional lattice vectors of second basis.
+
+        """
+        a_ = np.array(a)
+        b_ = np.array(b)
+        if a_.shape[-2:] != (2,3) or b_.shape[-2:] != (2,3) or a_.shape != b_.shape:
+            raise ValueError('Invalid shape.')
+        am = np.stack([          a_[...,0,:],
+                                             a_[...,1,:],
+                        np.cross(a_[...,0,:],a_[...,1,:]) ],axis=-2)
+        bm = np.stack([          b_[...,0,:],
+                                             b_[...,1,:],
+                        np.cross(b_[...,0,:],b_[...,1,:]) ],axis=-2)
+
+        return              Rotation.from_basis(np.swapaxes(am/np.linalg.norm(am,axis=-1,keepdims=True),-1,-2))\
+            .misorientation(Rotation.from_basis(np.swapaxes(bm/np.linalg.norm(bm,axis=-1,keepdims=True),-1,-2)))
+
+
     @staticmethod
     def from_Rodrigues(rho,
                        normalize = False,
-                       P = -1):
+                       P = -1,
+                       **kwargs):
         """
         Initialize from Rodrigues-Frank vector.
 
@@ -518,7 +630,7 @@ class Rotation:
         if abs(P) != 1:
             raise ValueError('P ∉ {-1,1}')
 
-        if P == 1:    ro[...,0:3] *= -1
+        ro[...,0:3] *= -P
         if normalize: ro[...,0:3] /= np.linalg.norm(ro[...,0:3],axis=-1,keepdims=True)
         if np.any(ro[...,3] < 0.0):
             raise ValueError('Rodrigues vector rotation angle not positive.')
@@ -529,7 +641,8 @@ class Rotation:
 
     @staticmethod
     def from_homochoric(h,
-                        P = -1):
+                        P = -1,
+                        **kwargs):
         """
         Initialize from homochoric vector.
 
@@ -547,7 +660,7 @@ class Rotation:
         if abs(P) != 1:
             raise ValueError('P ∉ {-1,1}')
 
-        if P == 1: ho *= -1
+        ho *= -P
 
         if np.any(np.linalg.norm(ho,axis=-1) >_R1+1e-9):
             raise ValueError('Homochoric coordinate outside of the sphere.')
@@ -556,7 +669,8 @@ class Rotation:
 
     @staticmethod
     def from_cubochoric(c,
-                        P = -1):
+                        P = -1,
+                        **kwargs):
         """
         Initialize from cubochoric vector.
 
@@ -577,46 +691,15 @@ class Rotation:
         if np.abs(np.max(cu)) > np.pi**(2./3.) * 0.5+1e-9:
             raise ValueError('Cubochoric coordinate outside of the cube.')
 
-        ho = Rotation._cu2ho(cu)
-        if P == 1: ho *= -1
+        ho = -P * Rotation._cu2ho(cu)
 
         return Rotation(Rotation._ho2qu(ho))
 
 
     @staticmethod
-    def from_average(rotations,weights = None):
-        """
-        Average rotation.
-
-        References
-        ----------
-        F. Landis Markley et al., Journal of Guidance, Control, and Dynamics 30(4):1193-1197, 2007
-        https://doi.org/10.2514/1.28949
-
-        Parameters
-        ----------
-        rotations : list of Rotations
-            Rotations to average from
-        weights : list of floats, optional
-            Weights for each rotation used for averaging
-
-        """
-        if not all(isinstance(item, Rotation) for item in rotations):
-            raise TypeError('Only instances of Rotation can be averaged.')
-
-        N = len(rotations)
-        if not weights:
-            weights = np.ones(N,dtype='i')
-
-        for i,(r,n) in enumerate(zip(rotations,weights)):
-            M =          r.M * n if i == 0 \
-                else M + r.M * n                                                                    # noqa add (multiples) of this rotation to average noqa
-        eig, vec = np.linalg.eig(M/N)
-
-        return Rotation.from_quaternion(np.real(vec.T[eig.argmax()]),accept_homomorph = True)
-
-    @staticmethod
-    def from_random(shape=None,seed=None):
+    def from_random(shape = None,
+                    seed = None,
+                    **kwargs):
         """
         Draw random rotation.
 
@@ -633,12 +716,7 @@ class Rotation:
 
         """
         rng = np.random.default_rng(seed)
-        if shape is None:
-            r = rng.random(3)
-        elif hasattr(shape, '__iter__'):
-            r = rng.random(tuple(shape)+(3,))
-        else:
-            r = rng.random((shape,3))
+        r = rng.random(3 if shape is None else tuple(shape)+(3,) if hasattr(shape, '__iter__') else (shape,3))
 
         A = np.sqrt(r[...,2])
         B = np.sqrt(1.0-r[...,2])
@@ -647,14 +725,17 @@ class Rotation:
                       np.cos(2.0*np.pi*r[...,1])*B,
                       np.sin(2.0*np.pi*r[...,0])*A],axis=-1)
 
-        return Rotation(q.reshape(r.shape[:-1]+(4,)) if shape is not None else q)._standardize()
-
-    # for compatibility
-    __mul__        = __matmul__
+        return Rotation(q if shape is None else q.reshape(r.shape[:-1]+(4,)))._standardize()
 
 
     @staticmethod
-    def from_ODF(weights,Eulers,N=500,degrees=True,fractions=True,seed=None):
+    def from_ODF(weights,
+                 Eulers,
+                 N = 500,
+                 degrees = True,
+                 fractions = True,
+                 seed = None,
+                 **kwargs):
         """
         Sample discrete values from a binned ODF.
 
@@ -707,7 +788,12 @@ class Rotation:
 
 
     @staticmethod
-    def from_spherical_component(center,sigma,N=500,degrees=True,seed=None):
+    def from_spherical_component(center,
+                                 sigma,
+                                 N = 500,
+                                 degrees = True,
+                                 seed = None,
+                                 **kwargs):
         """
         Calculate set of rotations with Gaussian distribution around center.
 
@@ -738,7 +824,13 @@ class Rotation:
 
 
     @staticmethod
-    def from_fiber_component(alpha,beta,sigma=0.0,N=500,degrees=True,seed=None):
+    def from_fiber_component(alpha,
+                             beta,
+                             sigma = 0.0,
+                             N = 500,
+                             degrees = True,
+                             seed = None,
+                             **kwargs):
         """
         Calculate set of rotations with Gaussian distribution around direction.
 

python/damask/_table.py

@@ -175,7 +175,7 @@ class Table:
 
     @property
     def labels(self):
-        return list(self.shapes.keys())
+        return list(self.shapes)
 
 
     def get(self,label):

python/damask/_test.py

@@ -316,12 +316,6 @@ class Test:
     return self.compare_Array(refName,curName)
 
 
-  def compare_ArrayCurCur(self,cur0,cur1):
-
-    cur0Name = self.fileInCurrent(cur0)
-    cur1Name = self.fileInCurrent(cur1)
-    return self.compare_Array(cur0Name,cur1Name)
-
   def compare_Table(self,headings0,file0,
                          headings1,file1,
                          normHeadings='',normType=None,

python/damask/_vtk.py

@@ -197,11 +197,10 @@ class VTK:
         elif isinstance(self.vtk_data,vtk.vtkPolyData):
             writer = vtk.vtkXMLPolyDataWriter()
 
-        default_ext = writer.GetDefaultFileExtension()
+        default_ext = '.'+writer.GetDefaultFileExtension()
         ext = Path(fname).suffix
-        if ext and ext != '.'+default_ext:
-            raise ValueError(f'Given extension "{ext}" does not match default ".{default_ext}"')
-        writer.SetFileName(str(Path(fname).with_suffix('.'+default_ext)))
+        writer.SetFileName(str(fname)+(default_ext if default_ext != ext else ''))
+
         if compress:
             writer.SetCompressorTypeToZLib()
         else:

python/damask/lattice.py

@@ -0,0 +1,420 @@
+import numpy as _np
+
+kinematics = {
+    'cF': {
+        'slip' : _np.array([
+                [+0,+1,-1 , +1,+1,+1],
+                [-1,+0,+1 , +1,+1,+1],
+                [+1,-1,+0 , +1,+1,+1],
+                [+0,-1,-1 , -1,-1,+1],
+                [+1,+0,+1 , -1,-1,+1],
+                [-1,+1,+0 , -1,-1,+1],
+                [+0,-1,+1 , +1,-1,-1],
+                [-1,+0,-1 , +1,-1,-1],
+                [+1,+1,+0 , +1,-1,-1],
+                [+0,+1,+1 , -1,+1,-1],
+                [+1,+0,-1 , -1,+1,-1],
+                [-1,-1,+0 , -1,+1,-1],
+                [+1,+1,+0 , +1,-1,+0],
+                [+1,-1,+0 , +1,+1,+0],
+                [+1,+0,+1 , +1,+0,-1],
+                [+1,+0,-1 , +1,+0,+1],
+                [+0,+1,+1 , +0,+1,-1],
+                [+0,+1,-1 , +0,+1,+1],
+               ],'d'),
+        'twin' : _np.array([
+                [-2, 1, 1,   1, 1, 1],
+                [ 1,-2, 1,   1, 1, 1],
+                [ 1, 1,-2,   1, 1, 1],
+                [ 2,-1, 1,  -1,-1, 1],
+                [-1, 2, 1,  -1,-1, 1],
+                [-1,-1,-2,  -1,-1, 1],
+                [-2,-1,-1,   1,-1,-1],
+                [ 1, 2,-1,   1,-1,-1],
+                [ 1,-1, 2,   1,-1,-1],
+                [ 2, 1,-1,  -1, 1,-1],
+                [-1,-2,-1,  -1, 1,-1],
+                [-1, 1, 2,  -1, 1,-1],
+                ],dtype=float),
+    },
+    'cI': {
+        'slip' : _np.array([
+                [+1,-1,+1 , +0,+1,+1],
+                [-1,-1,+1 , +0,+1,+1],
+                [+1,+1,+1 , +0,-1,+1],
+                [-1,+1,+1 , +0,-1,+1],
+                [-1,+1,+1 , +1,+0,+1],
+                [-1,-1,+1 , +1,+0,+1],
+                [+1,+1,+1 , -1,+0,+1],
+                [+1,-1,+1 , -1,+0,+1],
+                [-1,+1,+1 , +1,+1,+0],
+                [-1,+1,-1 , +1,+1,+0],
+                [+1,+1,+1 , -1,+1,+0],
+                [+1,+1,-1 , -1,+1,+0],
+                [-1,+1,+1 , +2,+1,+1],
+                [+1,+1,+1 , -2,+1,+1],
+                [+1,+1,-1 , +2,-1,+1],
+                [+1,-1,+1 , +2,+1,-1],
+                [+1,-1,+1 , +1,+2,+1],
+                [+1,+1,-1 , -1,+2,+1],
+                [+1,+1,+1 , +1,-2,+1],
+                [-1,+1,+1 , +1,+2,-1],
+                [+1,+1,-1 , +1,+1,+2],
+                [+1,-1,+1 , -1,+1,+2],
+                [-1,+1,+1 , +1,-1,+2],
+                [+1,+1,+1 , +1,+1,-2],
+               ],'d'),
+        'twin' : _np.array([
+                [-1, 1, 1,   2, 1, 1],
+                [ 1, 1, 1,  -2, 1, 1],
+                [ 1, 1,-1,   2,-1, 1],
+                [ 1,-1, 1,   2, 1,-1],
+                [ 1,-1, 1,   1, 2, 1],
+                [ 1, 1,-1,  -1, 2, 1],
+                [ 1, 1, 1,   1,-2, 1],
+                [-1, 1, 1,   1, 2,-1],
+                [ 1, 1,-1,   1, 1, 2],
+                [ 1,-1, 1,  -1, 1, 2],
+                [-1, 1, 1,   1,-1, 2],
+                [ 1, 1, 1,   1, 1,-2],
+                ],dtype=float),
+    },
+    'hP': {
+        'slip' : _np.array([
+                [+2,-1,-1,+0 , +0,+0,+0,+1],
+                [-1,+2,-1,+0 , +0,+0,+0,+1],
+                [-1,-1,+2,+0 , +0,+0,+0,+1],
+                [+2,-1,-1,+0 , +0,+1,-1,+0],
+                [-1,+2,-1,+0 , -1,+0,+1,+0],
+                [-1,-1,+2,+0 , +1,-1,+0,+0],
+                [-1,+1,+0,+0 , +1,+1,-2,+0],
+                [+0,-1,+1,+0 , -2,+1,+1,+0],
+                [+1,+0,-1,+0 , +1,-2,+1,+0],
+                [-1,+2,-1,+0 , +1,+0,-1,+1],
+                [-2,+1,+1,+0 , +0,+1,-1,+1],
+                [-1,-1,+2,+0 , -1,+1,+0,+1],
+                [+1,-2,+1,+0 , -1,+0,+1,+1],
+                [+2,-1,-1,+0 , +0,-1,+1,+1],
+                [+1,+1,-2,+0 , +1,-1,+0,+1],
+                [-2,+1,+1,+3 , +1,+0,-1,+1],
+                [-1,-1,+2,+3 , +1,+0,-1,+1],
+                [-1,-1,+2,+3 , +0,+1,-1,+1],
+                [+1,-2,+1,+3 , +0,+1,-1,+1],
+                [+1,-2,+1,+3 , -1,+1,+0,+1],
+                [+2,-1,-1,+3 , -1,+1,+0,+1],
+                [+2,-1,-1,+3 , -1,+0,+1,+1],
+                [+1,+1,-2,+3 , -1,+0,+1,+1],
+                [+1,+1,-2,+3 , +0,-1,+1,+1],
+                [-1,+2,-1,+3 , +0,-1,+1,+1],
+                [-1,+2,-1,+3 , +1,-1,+0,+1],
+                [-2,+1,+1,+3 , +1,-1,+0,+1],
+                [-1,-1,+2,+3 , +1,+1,-2,+2],
+                [+1,-2,+1,+3 , -1,+2,-1,+2],
+                [+2,-1,-1,+3 , -2,+1,+1,+2],
+                [+1,+1,-2,+3 , -1,-1,+2,+2],
+                [-1,+2,-1,+3 , +1,-2,+1,+2],
+                [-2,+1,+1,+3 , +2,-1,-1,+2],
+               ],'d'),
+        'twin' : _np.array([
+                [-1,  0,  1,  1,     1,  0, -1,  2],   # shear = (3-(c/a)^2)/(sqrt(3) c/a) <-10.1>{10.2}
+                [ 0, -1,  1,  1,     0,  1, -1,  2],
+                [ 1, -1,  0,  1,    -1,  1,  0,  2],
+                [ 1,  0, -1,  1,    -1,  0,  1,  2],
+                [ 0,  1, -1,  1,     0, -1,  1,  2],
+                [-1,  1,  0,  1,     1, -1,  0,  2],
+                [-1, -1,  2,  6,     1,  1, -2,  1],  # shear = 1/(c/a) <11.6>{-1-1.1}
+                [ 1, -2,  1,  6,    -1,  2, -1,  1],
+                [ 2, -1, -1,  6,    -2,  1,  1,  1],
+                [ 1,  1, -2,  6,    -1, -1,  2,  1],
+                [-1,  2, -1,  6,     1, -2,  1,  1],
+                [-2,  1,  1,  6,     2, -1, -1,  1],
+                [ 1,  0, -1, -2,     1,  0, -1,  1],    # shear = (4(c/a)^2-9)/(4 sqrt(3) c/a)  <10.-2>{10.1}
+                [ 0,  1, -1, -2,     0,  1, -1,  1],
+                [-1,  1,  0, -2,    -1,  1,  0,  1],
+                [-1,  0,  1, -2,    -1,  0,  1,  1],
+                [ 0, -1,  1, -2,     0, -1,  1,  1],
+                [ 1, -1,  0, -2,     1, -1,  0,  1],
+                [ 1,  1, -2, -3,     1,  1, -2,  2],   # shear = 2((c/a)^2-2)/(3 c/a)  <11.-3>{11.2}
+                [-1,  2, -1, -3,    -1,  2, -1,  2],
+                [-2,  1,  1, -3,    -2,  1,  1,  2],
+                [-1, -1,  2, -3,    -1, -1,  2,  2],
+                [ 1, -2,  1, -3,     1, -2,  1,  2],
+                [ 2, -1, -1, -3,     2, -1, -1,  2],
+                ],dtype=float),
+        },
+}
+
+# Kurdjomov--Sachs orientation relationship for fcc <-> bcc transformation
+# from S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013
+# also see K. Kitahara et al., Acta Materialia 54:1279-1288, 2006
+
+relations = {
+  'KS': {
+    'cF' : _np.array([
+        [[ -1,  0,  1],[  1,  1,  1]],
+        [[ -1,  0,  1],[  1,  1,  1]],
+        [[  0,  1, -1],[  1,  1,  1]],
+        [[  0,  1, -1],[  1,  1,  1]],
+        [[  1, -1,  0],[  1,  1,  1]],
+        [[  1, -1,  0],[  1,  1,  1]],
+        [[  1,  0, -1],[  1, -1,  1]],
+        [[  1,  0, -1],[  1, -1,  1]],
+        [[ -1, -1,  0],[  1, -1,  1]],
+        [[ -1, -1,  0],[  1, -1,  1]],
+        [[  0,  1,  1],[  1, -1,  1]],
+        [[  0,  1,  1],[  1, -1,  1]],
+        [[  0, -1,  1],[ -1,  1,  1]],
+        [[  0, -1,  1],[ -1,  1,  1]],
+        [[ -1,  0, -1],[ -1,  1,  1]],
+        [[ -1,  0, -1],[ -1,  1,  1]],
+        [[  1,  1,  0],[ -1,  1,  1]],
+        [[  1,  1,  0],[ -1,  1,  1]],
+        [[ -1,  1,  0],[  1,  1, -1]],
+        [[ -1,  1,  0],[  1,  1, -1]],
+        [[  0, -1, -1],[  1,  1, -1]],
+        [[  0, -1, -1],[  1,  1, -1]],
+        [[  1,  0,  1],[  1,  1, -1]],
+        [[  1,  0,  1],[  1,  1, -1]],
+        ],dtype=float),
+    'cI' : _np.array([
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[ -1, -1,  1],[  0,  1,  1]],
+        [[ -1,  1, -1],[  0,  1,  1]],
+        ],dtype=float),
+  },
+  'GT': {
+    'cF' : _np.array([
+        [[ -5,-12, 17],[  1,  1,  1]],
+        [[ 17, -5,-12],[  1,  1,  1]],
+        [[-12, 17, -5],[  1,  1,  1]],
+        [[  5, 12, 17],[ -1, -1,  1]],
+        [[-17,  5,-12],[ -1, -1,  1]],
+        [[ 12,-17, -5],[ -1, -1,  1]],
+        [[ -5, 12,-17],[ -1,  1,  1]],
+        [[ 17,  5, 12],[ -1,  1,  1]],
+        [[-12,-17,  5],[ -1,  1,  1]],
+        [[  5,-12,-17],[  1, -1,  1]],
+        [[-17, -5, 12],[  1, -1,  1]],
+        [[ 12, 17,  5],[  1, -1,  1]],
+        [[ -5, 17,-12],[  1,  1,  1]],
+        [[-12, -5, 17],[  1,  1,  1]],
+        [[ 17,-12, -5],[  1,  1,  1]],
+        [[  5,-17,-12],[ -1, -1,  1]],
+        [[ 12,  5, 17],[ -1, -1,  1]],
+        [[-17, 12, -5],[ -1, -1,  1]],
+        [[ -5,-17, 12],[ -1,  1,  1]],
+        [[-12,  5,-17],[ -1,  1,  1]],
+        [[ 17, 12,  5],[ -1,  1,  1]],
+        [[  5, 17, 12],[  1, -1,  1]],
+        [[ 12, -5,-17],[  1, -1,  1]],
+        [[-17,-12,  5],[  1, -1,  1]],
+        ],dtype=float),
+    'cI' : _np.array([
+        [[-17, -7, 17],[  1,  0,  1]],
+        [[ 17,-17, -7],[  1,  1,  0]],
+        [[ -7, 17,-17],[  0,  1,  1]],
+        [[ 17,  7, 17],[ -1,  0,  1]],
+        [[-17, 17, -7],[ -1, -1,  0]],
+        [[  7,-17,-17],[  0, -1,  1]],
+        [[-17,  7,-17],[ -1,  0,  1]],
+        [[ 17, 17,  7],[ -1,  1,  0]],
+        [[ -7,-17, 17],[  0,  1,  1]],
+        [[ 17, -7,-17],[  1,  0,  1]],
+        [[-17,-17,  7],[  1, -1,  0]],
+        [[  7, 17, 17],[  0, -1,  1]],
+        [[-17, 17, -7],[  1,  1,  0]],
+        [[ -7,-17, 17],[  0,  1,  1]],
+        [[ 17, -7,-17],[  1,  0,  1]],
+        [[ 17,-17, -7],[ -1, -1,  0]],
+        [[  7, 17, 17],[  0, -1,  1]],
+        [[-17,  7,-17],[ -1,  0,  1]],
+        [[-17,-17,  7],[ -1,  1,  0]],
+        [[ -7, 17,-17],[  0,  1,  1]],
+        [[ 17,  7, 17],[ -1,  0,  1]],
+        [[ 17, 17,  7],[  1, -1,  0]],
+        [[  7,-17,-17],[  0, -1,  1]],
+        [[-17, -7, 17],[  1,  0,  1]],
+        ],dtype=float),
+  },
+  'GT_prime': {
+    'cF' : _np.array([
+        [[  0,  1, -1],[  7, 17, 17]],
+        [[ -1,  0,  1],[ 17,  7, 17]],
+        [[  1, -1,  0],[ 17, 17,  7]],
+        [[  0, -1, -1],[ -7,-17, 17]],
+        [[  1,  0,  1],[-17, -7, 17]],
+        [[  1, -1,  0],[-17,-17,  7]],
+        [[  0,  1, -1],[  7,-17,-17]],
+        [[  1,  0,  1],[ 17, -7,-17]],
+        [[ -1, -1,  0],[ 17,-17, -7]],
+        [[  0, -1, -1],[ -7, 17,-17]],
+        [[ -1,  0,  1],[-17,  7,-17]],
+        [[ -1, -1,  0],[-17, 17, -7]],
+        [[  0, -1,  1],[  7, 17, 17]],
+        [[  1,  0, -1],[ 17,  7, 17]],
+        [[ -1,  1,  0],[ 17, 17,  7]],
+        [[  0,  1,  1],[ -7,-17, 17]],
+        [[ -1,  0, -1],[-17, -7, 17]],
+        [[ -1,  1,  0],[-17,-17,  7]],
+        [[  0, -1,  1],[  7,-17,-17]],
+        [[ -1,  0, -1],[ 17, -7,-17]],
+        [[  1,  1,  0],[ 17,-17, -7]],
+        [[  0,  1,  1],[ -7, 17,-17]],
+        [[  1,  0, -1],[-17,  7,-17]],
+        [[  1,  1,  0],[-17, 17, -7]],
+        ],dtype=float),
+    'cI' : _np.array([
+        [[  1,  1, -1],[ 12,  5, 17]],
+        [[ -1,  1,  1],[ 17, 12,  5]],
+        [[  1, -1,  1],[  5, 17, 12]],
+        [[ -1, -1, -1],[-12, -5, 17]],
+        [[  1, -1,  1],[-17,-12,  5]],
+        [[  1, -1, -1],[ -5,-17, 12]],
+        [[ -1,  1, -1],[ 12, -5,-17]],
+        [[  1,  1,  1],[ 17,-12, -5]],
+        [[ -1, -1,  1],[  5,-17,-12]],
+        [[  1, -1, -1],[-12,  5,-17]],
+        [[ -1, -1,  1],[-17, 12, -5]],
+        [[ -1, -1, -1],[ -5, 17,-12]],
+        [[  1, -1,  1],[ 12, 17,  5]],
+        [[  1,  1, -1],[  5, 12, 17]],
+        [[ -1,  1,  1],[ 17,  5, 12]],
+        [[ -1,  1,  1],[-12,-17,  5]],
+        [[ -1, -1, -1],[ -5,-12, 17]],
+        [[ -1,  1, -1],[-17, -5, 12]],
+        [[ -1, -1,  1],[ 12,-17, -5]],
+        [[ -1,  1, -1],[  5,-12,-17]],
+        [[  1,  1,  1],[ 17, -5,-12]],
+        [[  1,  1,  1],[-12, 17, -5]],
+        [[  1, -1, -1],[ -5, 12,-17]],
+        [[  1,  1, -1],[-17,  5,-12]],
+        ],dtype=float),
+  },
+  'NW': {
+    'cF' : _np.array([
+        [[  2, -1, -1],[  1,  1,  1]],
+        [[ -1,  2, -1],[  1,  1,  1]],
+        [[ -1, -1,  2],[  1,  1,  1]],
+        [[ -2, -1, -1],[ -1,  1,  1]],
+        [[  1,  2, -1],[ -1,  1,  1]],
+        [[  1, -1,  2],[ -1,  1,  1]],
+        [[  2,  1, -1],[  1, -1,  1]],
+        [[ -1, -2, -1],[  1, -1,  1]],
+        [[ -1,  1,  2],[  1, -1,  1]],
+        [[  2, -1,  1],[ -1, -1,  1]],
+        [[ -1,  2,  1],[ -1, -1,  1]],
+        [[ -1, -1, -2],[ -1, -1,  1]],
+        ],dtype=float),
+    'cI' : _np.array([
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        [[  0, -1,  1],[  0,  1,  1]],
+        ],dtype=float),
+  },
+  'Pitsch': {
+    'cF' : _np.array([
+        [[  1,  0,  1],[  0,  1,  0]],
+        [[  1,  1,  0],[  0,  0,  1]],
+        [[  0,  1,  1],[  1,  0,  0]],
+        [[  0,  1, -1],[  1,  0,  0]],
+        [[ -1,  0,  1],[  0,  1,  0]],
+        [[  1, -1,  0],[  0,  0,  1]],
+        [[  1,  0, -1],[  0,  1,  0]],
+        [[ -1,  1,  0],[  0,  0,  1]],
+        [[  0, -1,  1],[  1,  0,  0]],
+        [[  0,  1,  1],[  1,  0,  0]],
+        [[  1,  0,  1],[  0,  1,  0]],
+        [[  1,  1,  0],[  0,  0,  1]],
+        ],dtype=float),
+    'cI' : _np.array([
+        [[  1, -1,  1],[ -1,  0,  1]],
+        [[  1,  1, -1],[  1, -1,  0]],
+        [[ -1,  1,  1],[  0,  1, -1]],
+        [[ -1,  1, -1],[  0, -1, -1]],
+        [[ -1, -1,  1],[ -1,  0, -1]],
+        [[  1, -1, -1],[ -1, -1,  0]],
+        [[  1, -1, -1],[ -1,  0, -1]],
+        [[ -1,  1, -1],[ -1, -1,  0]],
+        [[ -1, -1,  1],[  0, -1, -1]],
+        [[ -1,  1,  1],[  0, -1,  1]],
+        [[  1, -1,  1],[  1,  0, -1]],
+        [[  1,  1, -1],[ -1,  1,  0]],
+        ],dtype=float),
+  },
+  'Bain': {
+    'cF' : _np.array([
+        [[  0,  1,  0],[  1,  0,  0]],
+        [[  0,  0,  1],[  0,  1,  0]],
+        [[  1,  0,  0],[  0,  0,  1]],
+        ],dtype=float),
+    'cI' : _np.array([
+        [[  0,  1,  1],[  1,  0,  0]],
+        [[  1,  0,  1],[  0,  1,  0]],
+        [[  1,  1,  0],[  0,  0,  1]],
+        ],dtype=float),
+  },
+  'Burgers' : {
+    'cI' : _np.array([
+        [[ -1,  1,  1],[  1,  1,  0]],
+        [[ -1,  1, -1],[  1,  1,  0]],
+        [[  1,  1,  1],[  1, -1,  0]],
+        [[  1,  1, -1],[  1, -1,  0]],
+
+        [[  1,  1, -1],[  1,  0,  1]],
+        [[ -1,  1,  1],[  1,  0,  1]],
+        [[  1,  1,  1],[ -1,  0,  1]],
+        [[  1, -1,  1],[ -1,  0,  1]],
+
+        [[ -1,  1, -1],[  0,  1,  1]],
+        [[  1,  1, -1],[  0,  1,  1]],
+        [[ -1,  1,  1],[  0, -1,  1]],
+        [[  1,  1,  1],[  0, -1,  1]],
+      ],dtype=float),
+    'hP' : _np.array([
+        [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+        [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+        [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+        [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+
+        [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+        [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+        [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+        [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+
+        [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+        [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+        [[  -1,  2,  -1, 0],[  0,  0,  0,  1]],
+        [[  -1, -1,   2, 0],[  0,  0,  0,  1]],
+      ],dtype=float),
+  },
+}

python/damask/util.py

@@ -3,6 +3,7 @@ import datetime
 import os
 import subprocess
 import shlex
+import re
 import fractions
 from functools import reduce
 from optparse import Option
@@ -20,10 +21,13 @@ __all__=[
          'execute',
          'show_progress',
          'scale_to_coprime',
+         'project_stereographic',
          'hybrid_IA',
          'return_message',
          'extendableOption',
-         'execution_stamp'
+         'execution_stamp',
+         'shapeshifter',
+         'shapeblender',
         ]
 
 ####################################################################################################
@@ -182,6 +186,28 @@ def scale_to_coprime(v):
     return m
 
 
+def project_stereographic(vector,normalize=False):
+    """
+    Apply stereographic projection to vector.
+
+    Parameters
+    ----------
+    vector : numpy.ndarray of shape (...,3)
+        Vector coordinates to be projected.
+    normalize : bool
+        Ensure unit length for vector. Defaults to False.
+
+    Returns
+    -------
+    coordinates : numpy.ndarray of shape (...,2)
+        Projected coordinates.
+
+    """
+    v_ = vector/np.linalg.norm(vector,axis=-1,keepdims=True) if normalize else vector
+    return np.block([v_[...,:2]/(1+np.abs(v_[...,2:3])),
+                     np.zeros_like(v_[...,2:3])])
+
+
 def execution_stamp(class_name,function_name=None):
     """Timestamp the execution of a (function within a) class."""
     now = datetime.datetime.now().astimezone().strftime('%Y-%m-%d %H:%M:%S%z')
@@ -203,6 +229,77 @@ def hybrid_IA(dist,N,seed=None):
     return np.repeat(np.arange(len(dist)),repeats)[np.random.default_rng(seed).permutation(N_inv_samples)[:N]]
 
 
+def shapeshifter(fro,to,mode='left',keep_ones=False):
+    """
+    Return a tuple that reshapes 'fro' to become broadcastable to 'to'.
+
+    Parameters
+    ----------
+    fro : tuple
+        Original shape of array.
+    to : tuple
+        Target shape of array after broadcasting.
+        len(to) cannot be less than len(fro).
+    mode : str, optional
+        Indicates whether new axes are preferably added to
+        either 'left' or 'right' of the original shape.
+        Defaults to 'left'.
+    keep_ones : bool, optional
+        Treat '1' in fro as literal value instead of dimensional placeholder.
+        Defaults to False.
+
+    """
+    beg = dict(left ='(^.*\\b)',
+               right='(^.*?\\b)')
+    sep = dict(left ='(.*\\b)',
+               right='(.*?\\b)')
+    end = dict(left ='(.*?$)',
+               right='(.*$)')
+    fro = (1,) if not len(fro) else fro
+    to  = (1,) if not len(to)  else to
+    try:
+        grp = re.match(beg[mode]
+                      +f',{sep[mode]}'.join(map(lambda x: f'{x}'
+                                                          if x>1 or (keep_ones and len(fro)>1) else
+                                                          '\\d+',fro))
+                      +f',{end[mode]}',
+                       ','.join(map(str,to))+',').groups()
+    except AttributeError:
+        raise ValueError(f'Shapes can not be shifted {fro} --> {to}')
+    fill = ()
+    for g,d in zip(grp,fro+(None,)):
+        fill += (1,)*g.count(',')+(d,)
+    return fill[:-1]
+
+
+def shapeblender(a,b):
+    """
+    Return a shape that overlaps the rightmost entries of 'a' with the leftmost of 'b'.
+
+    Parameters
+    ----------
+    a : tuple
+        Shape of first array.
+    b : tuple
+        Shape of second array.
+
+    Examples
+    --------
+    >>> shapeblender((4,4,3),(3,2,1))
+        (4,4,3,2,1)
+    >>> shapeblender((1,2),(1,2,3))
+        (1,2,3)
+    >>> shapeblender((1,),(2,2,1))
+        (1,2,2,1)
+    >>> shapeblender((3,2),(3,2))
+        (3,2)
+
+    """
+    i = min(len(a),len(b))
+    while i > 0 and a[-i:] != b[:i]: i -= 1
+    return a + b[i:]
+
+
 ####################################################################################################
 # Classes
 ####################################################################################################

python/tests/reference/ConfigMaterial/material.yaml

@@ -33,12 +33,12 @@ material:
 
 phase:
   Aluminum:
-    elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
-    generic:
-      output: [F, P, Fe, Fp, Lp]
-    lattice: fcc
+    lattice: cF
+    mech:
+      output: [F, P, F_e, F_p, L_p]
+      elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
   Steel:
-    elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}
-    generic:
-      output: [F, P, Fe, Fp, Lp]
-    lattice: bcc
+    lattice: cI
+    mech:
+      output: [F, P, F_e, F_p, L_p]
+      elasticity: {C_11: 233.3e9, C_12: 135.5e9, C_44: 118.0e9, type: hooke}

python/tests/reference/Orientation/cF_Bain.txt

@@ -0,0 +1,5 @@
+1 header
+1_Eulers 2_Eulers 3_Eulers 1_pos 2_pos
+180.0 45.00000000000001 180.0 1 1
+270.0 45.00000000000001 90.0 1 2
+315.0 0.0 0.0 1 3

python/tests/reference/Orientation/cF_GT.txt

@@ -0,0 +1,26 @@
+1 header
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python/tests/reference/Orientation/cF_KS.txt

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python/tests/reference/Orientation/cF_NW.txt

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python/tests/reference/Orientation/cF_Pitsch.txt

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python/tests/reference/Orientation/cF_slip.txt

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python/tests/reference/Orientation/cF_twin.txt

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python/tests/reference/Orientation/cI_Bain.txt

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python/tests/reference/Orientation/cI_GT.txt

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python/tests/reference/Orientation/cI_NW.txt

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python/tests/reference/Orientation/cI_slip.txt

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python/tests/reference/Orientation/cI_twin.txt

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python/tests/reference/Orientation/hP_slip.txt

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+0.11134044285378089 0.19284730395996755 0.1363636363636364 0.19284730395996755 0.3340213285613424 0.23618874648666507 -0.36363636363636365 -0.6298366572977734 -0.44536177141512323
+0.11134044285378081 -0.1928473039599675 -0.13636363636363633 -0.19284730395996758 0.3340213285613426 0.2361887464866651 0.3636363636363637 -0.6298366572977737 -0.4453617714151233
+0.44536177141512323 -9.889017858258314e-17 -0.2727272727272727 4.301519895922435e-17 -9.551292858672588e-33 -2.634132215859942e-17 0.7272727272727272 -1.6148698540002275e-16 -0.44536177141512323
+0.1113404428537809 0.1928473039599676 -0.13636363636363644 0.1928473039599676 0.33402132856134253 -0.23618874648666516 0.36363636363636365 0.6298366572977734 -0.44536177141512323
+0.11134044285378074 -0.19284730395996735 0.13636363636363627 -0.19284730395996758 0.33402132856134253 -0.23618874648666516 -0.3636363636363636 0.6298366572977734 -0.44536177141512323
+0.44536177141512334 -9.889017858258316e-17 0.2727272727272727 -4.3015198959224354e-17 9.55129285867259e-33 -2.634132215859942e-17 -0.7272727272727273 1.6148698540002277e-16 -0.44536177141512323

python/tests/reference/Result/material.config

@@ -1,126 +0,0 @@
-<homogenization>
-[none]
-mech none
-ngrains 1
-
-<texture>
-[Grain1]
-(gauss)	phi1 358.98	Phi 65.62	phi2 24.48
-[Grain2]
-(gauss)	phi1 121.05	Phi 176.11	phi2 295.73
-[Grain3]
-(gauss)	phi1 43.79	Phi 113.76	phi2 345.90
-[Grain4]
-(gauss)	phi1 265.15	Phi 62.52	phi2 299.71
-[Grain5]
-(gauss)	phi1 221.23	Phi 26.54	phi2 207.05
-[Grain6]
-(gauss)	phi1 249.81	Phi 61.47	phi2 152.14
-[Grain7]
-(gauss)	phi1 332.45	Phi 99.16	phi2 345.34
-[Grain8]
-(gauss)	phi1 312.27	Phi 118.27	phi2 181.59
-[Grain9]
-(gauss)	phi1 303.10	Phi 48.21	phi2 358.03
-[Grain10]
-(gauss)	phi1 338.26	Phi 48.11	phi2 176.78
-[Grain11]
-(gauss)	phi1 115.17	Phi 56.54	phi2 223.84
-[Grain12]
-(gauss)	phi1 281.04	Phi 97.48	phi2 27.94
-
-<microstructure>
-[Grain1]
-crystallite 1
-(constituent)	phase 1	texture 1	fraction 1.0
-[Grain2]
-crystallite 1
-(constituent)	phase 1	texture 2	fraction 1.0
-[Grain3]
-crystallite 1
-(constituent)	phase 1	texture 3	fraction 1.0
-[Grain4]
-crystallite 1
-(constituent)	phase 1	texture 4	fraction 1.0
-[Grain5]
-crystallite 1
-(constituent)	phase 1	texture 5	fraction 1.0
-[Grain6]
-crystallite 1
-(constituent)	phase 1	texture 6	fraction 1.0
-[Grain7]
-crystallite 1
-(constituent)	phase 2	texture 7	fraction 1.0
-[Grain8]
-crystallite 1
-(constituent)	phase 2	texture 8	fraction 1.0
-[Grain9]
-crystallite 1
-(constituent)	phase 2	texture 9	fraction 1.0
-[Grain10]
-crystallite 1
-(constituent)	phase 2	texture 10	fraction 1.0
-[Grain11]
-crystallite 1
-(constituent)	phase 2	texture 11	fraction 1.0
-[Grain12]
-crystallite 1
-(constituent)	phase 2	texture 12	fraction 1.0
-
-<phase>
-[pheno_fcc]
-elasticity              hooke
-plasticity              phenopowerlaw
-
-(output) orientation    # quaternion
-(output) F              # deformation gradient tensor
-(output) Fe             # elastic deformation gradient tensor
-(output) Fp             # plastic deformation gradient tensor
-(output) P              # first Piola-Kichhoff stress tensor
-(output) Lp             # plastic velocity gradient tensor
-
-
-lattice_structure       fcc
-Nslip                   12   # per family
-Ntwin                    0   # per family
-
-c11                     106.75e9
-c12                     60.41e9
-c44                     28.34e9
-
-gdot0_slip              0.001
-n_slip                  20
-tau0_slip                 31e6 # per family
-tausat_slip               63e6 # per family
-a_slip                  2.25
-h0_slipslip             75e6
-interaction_slipslip    1 1 1.4 1.4 1.4 1.4
-atol_resistance         1
-
-[pheno_bcc]
-elasticity              hooke
-plasticity              phenopowerlaw
-
-(output) orientation    # quaternion
-(output) F              # deformation gradient tensor
-(output) Fe             # elastic deformation gradient tensor
-(output) Fp             # plastic deformation gradient tensor
-(output) P              # first Piola-Kichhoff stress tensor
-(output) Lp             # plastic velocity gradient tensor
-
-
-lattice_structure       bcc
-Nslip                   12   # per family
-
-c11                     106.75e9
-c12                     60.41e9
-c44                     28.34e9
-
-gdot0_slip              0.001
-n_slip                  20
-tau0_slip                 31e6 # per family
-tausat_slip               63e6 # per family
-a_slip                  2.25
-h0_slipslip             75e6
-interaction_slipslip    1 1 1.4 1.4 1.4 1.4
-atol_resistance         1

python/tests/reference/Result/material.yaml

@@ -0,0 +1,103 @@
+---
+homogenization:
+  SX:
+    N_constituents: 1
+    mech: {type: none}
+
+phase:
+  pheno_fcc:
+    lattice: fcc
+    mech:
+      output: [F, P, F_e, F_p, L_p, O]
+      elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+      plasticity:
+        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]
+  pheno_bcc:
+    lattice: bcc
+    mech:
+      output: [F, P, F_e, F_p, L_p, O]
+      elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
+      plasticity:
+        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]
+
+material:
+  - constituents:
+      - fraction: 1.0
+        O: [0.8229200444892315, 0.5284940239127993, -0.11958598847729246, 0.17086795611292308]
+        phase: pheno_fcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.029934934533052786, -0.0463822071939717, 0.9983440440417412, 0.01617900728410769]
+        phase: pheno_fcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.5285808688806949, 0.7326575088838098, 0.4051997815944012, 0.1401013087924221]
+        phase: pheno_fcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.1839974517790312, 0.49550065903084944, -0.1541415483910751, -0.8347840545305227]
+        phase: pheno_fcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.8055693100147384, -0.22778497057116814, -0.028331746016454287, 0.5462320075864553]
+        phase: pheno_fcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.8025842700117737, -0.33640019337884963, -0.3847408071640489, 0.3076815085881779]
+        phase: pheno_fcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.6048933483394416, 0.7565005822419409, -0.08545681892422426, -0.2334695661144201]
+        phase: pheno_bcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.2012339360745425, -0.3580127491130033, -0.7798091137625135, 0.47247171400774884]
+        phase: pheno_bcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.7949688202267222, 0.3623793306926909, -0.18836147613310203, -0.4485819321629098]
+        phase: pheno_bcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.19733162113429173, -0.06559103894055797, -0.40230149937129567, 0.8915781236183501]
+        phase: pheno_bcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.8659916384140512, -0.2761459420825848, 0.38479354764225004, -0.1604238964779258]
+        phase: pheno_bcc
+    homogenization: SX
+  - constituents:
+      - fraction: 1.0
+        O: [0.5951846978175659, 0.4476701545571293, -0.6038886363266418, -0.2840160613735736]
+        phase: pheno_bcc
+    homogenization: SX

python/tests/reference/Result/tensionY.load

@@ -1 +0,0 @@
-fdot * 0 0 0 1.0e-3 0  0 0 *  stress  0 * *   * * *   * * 0  time 20  incs 40 freq 4

python/tests/reference/Result/tensionY.yaml

@@ -0,0 +1,14 @@
+---
+
+step:
+  - discretization:
+      t: 20
+      N: 40
+      f_out: 4
+    mech:
+      dot_F: [x, 0,      0,
+              0, 1.0e-3, 0,
+              0, 0,      x]
+      P: [0, x, x,
+          x, x, x,
+          x, x, 0]

python/tests/test_Geom.py

@@ -6,6 +6,7 @@ from damask import Geom
 from damask import Table
 from damask import Rotation
 from damask import util
+from damask import seeds
 from damask import grid_filters
 
 
@@ -204,6 +205,11 @@ class TestGeom:
         assert np.array_equiv(t,f) or (not geom_equal(modified,default))
         assert geom_equal(default, modified.substitute(t,f))
 
+    def test_sort(self):
+        grid = np.random.randint(5,20,3)
+        m = Geom(np.random.randint(1,20,grid)*3,np.ones(3)).sort().material.flatten(order='F')
+        for i,v in enumerate(m):
+            assert i==0 or v > m[:i].max() or v in m[:i]
 
     @pytest.mark.parametrize('axis_angle',[np.array([1,0,0,86.7]), np.array([0,1,0,90.4]), np.array([0,0,1,90]),
                                            np.array([1,0,0,175]),np.array([0,-1,0,178]),np.array([0,0,1,180])])
@@ -259,12 +265,12 @@ class TestGeom:
     @pytest.mark.parametrize('inverse',[True,False])
     @pytest.mark.parametrize('periodic',[True,False])
     def test_add_primitive_rotation(self,center,inverse,periodic):
-        """Rotation should not change result for sphere (except for discretization errors)."""
-        g = np.array([32,32,32])
+        """Rotation should not change result for sphere."""
+        g = np.random.randint(8,32,(3))
+        s = np.random.random(3)+.5
         fill = np.random.randint(10)+2
-        eu=np.array([np.random.randint(4),np.random.randint(2),np.random.randint(4)])*.5*np.pi
-        G_1 = Geom(np.ones(g,'i'),[1.,1.,1.]).add_primitive(.3,center,1,fill,inverse=inverse,periodic=periodic)
-        G_2 = Geom(np.ones(g,'i'),[1.,1.,1.]).add_primitive(.3,center,1,fill,Rotation.from_Eulers(eu),inverse,periodic=periodic)
+        G_1 = Geom(np.ones(g,'i'),s).add_primitive(.3,center,1,fill,inverse=inverse,periodic=periodic)
+        G_2 = Geom(np.ones(g,'i'),s).add_primitive(.3,center,1,fill,Rotation.from_random(),inverse,periodic=periodic)
         assert geom_equal(G_1,G_2)
 
 
@@ -384,3 +390,13 @@ class TestGeom:
         t = Table(np.column_stack((coords,z)),{'coords':3,'z':1})
         g = Geom.from_table(t,'coords',['1_coords','z'])
         assert g.N_materials == g.grid[0]*2 and (g.material[:,:,-1]-g.material[:,:,0] == grid[0]).all()
+
+
+    def test_from_table_recover(self,tmp_path):
+        grid = np.random.randint(60,100,3)
+        size = np.ones(3)+np.random.rand(3)
+        s = seeds.from_random(size,np.random.randint(60,100))
+        geom = Geom.from_Voronoi_tessellation(grid,size,s)
+        coords = grid_filters.cell_coord0(grid,size)
+        t = Table(np.column_stack((coords.reshape(-1,3,order='F'),geom.material.flatten(order='F'))),{'c':3,'m':1})
+        assert geom_equal(geom.sort().renumber(),Geom.from_table(t,'c',['m']))

python/tests/test_Lattice.py

@@ -1,157 +0,0 @@
-import random
-
-import pytest
-import numpy as np
-
-from damask import Rotation
-from damask import Symmetry
-
-def in_FZ(system,rho):
-    """Non-vectorized version of 'in_FZ'."""
-    rho_abs = abs(rho)
-
-    if system == 'cubic':
-        return     np.sqrt(2.0)-1.0 >= rho_abs[0] \
-               and np.sqrt(2.0)-1.0 >= rho_abs[1] \
-               and np.sqrt(2.0)-1.0 >= rho_abs[2] \
-               and 1.0 >= rho_abs[0] + rho_abs[1] + rho_abs[2]
-    elif system == 'hexagonal':
-        return     1.0 >= rho_abs[0] and 1.0 >= rho_abs[1] and 1.0 >= rho_abs[2] \
-               and 2.0 >= np.sqrt(3)*rho_abs[0] + rho_abs[1] \
-               and 2.0 >= np.sqrt(3)*rho_abs[1] + rho_abs[0] \
-               and 2.0 >= np.sqrt(3) + rho_abs[2]
-    elif system == 'tetragonal':
-        return     1.0 >= rho_abs[0] and 1.0 >= rho_abs[1] \
-               and np.sqrt(2.0) >= rho_abs[0] + rho_abs[1] \
-               and np.sqrt(2.0) >= rho_abs[2] + 1.0
-    elif system == 'orthorhombic':
-        return     1.0 >= rho_abs[0] and 1.0 >= rho_abs[1] and 1.0 >= rho_abs[2]
-    else:
-        return np.all(np.isfinite(rho_abs))
-
-
-def in_disorientation_SST(system,rho):
-    """Non-vectorized version of 'in_Disorientation_SST'."""
-    epsilon = 0.0
-    if system == 'cubic':
-        return rho[0] >= rho[1]+epsilon              and rho[1] >= rho[2]+epsilon and rho[2] >= epsilon
-    elif system == 'hexagonal':
-        return rho[0] >= np.sqrt(3)*(rho[1]-epsilon) and rho[1] >= epsilon        and rho[2] >= epsilon
-    elif system == 'tetragonal':
-        return rho[0] >= rho[1]-epsilon              and rho[1] >= epsilon        and rho[2] >= epsilon
-    elif system == 'orthorhombic':
-        return rho[0] >= epsilon                     and rho[1] >= epsilon        and rho[2] >= epsilon
-    else:
-        return True
-
-
-def in_SST(system,vector,proper = False):
-    """Non-vectorized version of 'in_SST'."""
-    if system == 'cubic':
-        basis = {'improper':np.array([ [-1.            ,  0.            ,  1. ],
-                                       [ np.sqrt(2.)   , -np.sqrt(2.)   ,  0. ],
-                                       [ 0.            ,  np.sqrt(3.)   ,  0. ] ]),
-                   'proper':np.array([ [ 0.            , -1.            ,  1. ],
-                                       [-np.sqrt(2.)   , np.sqrt(2.)    ,  0. ],
-                                       [ np.sqrt(3.)   ,  0.            ,  0. ] ]),
-                }
-    elif system == 'hexagonal':
-        basis = {'improper':np.array([ [ 0.            ,  0.            ,  1. ],
-                                       [ 1.            , -np.sqrt(3.)   ,  0. ],
-                                       [ 0.            ,  2.            ,  0. ] ]),
-                 'proper':np.array([   [ 0.            ,  0.            ,  1. ],
-                                       [-1.            ,  np.sqrt(3.)   ,  0. ],
-                                       [ np.sqrt(3.)   , -1.            ,  0. ] ]),
-                }
-    elif system == 'tetragonal':
-        basis = {'improper':np.array([ [ 0.            ,  0.            ,  1. ],
-                                       [ 1.            , -1.            ,  0. ],
-                                       [ 0.            ,  np.sqrt(2.)   ,  0. ] ]),
-                 'proper':np.array([   [ 0.            ,  0.            ,  1. ],
-                                       [-1.            ,  1.            ,  0. ],
-                                       [ np.sqrt(2.)   ,  0.            ,  0. ] ]),
-                }
-    elif system == 'orthorhombic':
-        basis = {'improper':np.array([ [ 0., 0., 1.],
-                                       [ 1., 0., 0.],
-                                       [ 0., 1., 0.] ]),
-                   'proper':np.array([ [ 0., 0., 1.],
-                                       [-1., 0., 0.],
-                                       [ 0., 1., 0.] ]),
-                }
-    else:
-        return True
-
-    v = np.array(vector,dtype=float)
-    if proper:
-        theComponents = np.around(np.dot(basis['improper'],v),12)
-        inSST = np.all(theComponents >= 0.0)
-        if not inSST:
-            theComponents = np.around(np.dot(basis['proper'],v),12)
-            inSST = np.all(theComponents >= 0.0)
-    else:
-        v[2] = abs(v[2])
-        theComponents = np.around(np.dot(basis['improper'],v),12)
-        inSST = np.all(theComponents >= 0.0)
-
-    return inSST
-
-
-@pytest.fixture
-def set_of_rodrigues(set_of_quaternions):
-    return Rotation(set_of_quaternions).as_Rodrigues(vector=True)[:200]
-
-class TestSymmetry:
-
-    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
-    def test_in_FZ_vectorize(self,set_of_rodrigues,system):
-        result = Symmetry(system).in_FZ(set_of_rodrigues.reshape(50,4,3)).reshape(200)
-        for i,r in enumerate(result):
-            assert r == in_FZ(system,set_of_rodrigues[i])
-
-    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
-    def test_in_disorientation_SST_vectorize(self,set_of_rodrigues,system):
-        result = Symmetry(system).in_disorientation_SST(set_of_rodrigues.reshape(50,4,3)).reshape(200)
-        for i,r in enumerate(result):
-            assert r == in_disorientation_SST(system,set_of_rodrigues[i])
-
-    @pytest.mark.parametrize('proper',[True,False])
-    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
-    def test_in_SST_vectorize(self,system,proper):
-        vecs = np.random.rand(20,4,3)
-        result = Symmetry(system).in_SST(vecs,proper).reshape(20*4)
-        for i,r in enumerate(result):
-            assert r == in_SST(system,vecs.reshape(20*4,3)[i],proper)
-
-    @pytest.mark.parametrize('invalid_symmetry',['fcc','bcc','hello'])
-    def test_invalid_symmetry(self,invalid_symmetry):
-        with pytest.raises(KeyError):
-            s = Symmetry(invalid_symmetry)                                                          # noqa
-
-    def test_equal(self):
-        symmetry = random.choice(Symmetry.crystal_systems)
-        print(symmetry)
-        assert Symmetry(symmetry) == Symmetry(symmetry)
-
-    def test_not_equal(self):
-        symmetries = random.sample(Symmetry.crystal_systems,k=2)
-        assert Symmetry(symmetries[0]) != Symmetry(symmetries[1])
-
-    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
-    def test_in_FZ(self,system):
-          assert Symmetry(system).in_FZ(np.zeros(3))
-
-    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
-    def test_in_disorientation_SST(self,system):
-          assert Symmetry(system).in_disorientation_SST(np.zeros(3))
-
-    @pytest.mark.parametrize('system',Symmetry.crystal_systems)
-    @pytest.mark.parametrize('proper',[True,False])
-    def test_in_SST(self,system,proper):
-          assert Symmetry(system).in_SST(np.zeros(3),proper)
-
-    @pytest.mark.parametrize('function',['in_FZ','in_disorientation_SST','in_SST'])
-    def test_invalid_argument(self,function):
-        s = Symmetry()                                                                              # noqa
-        with pytest.raises(ValueError):
-            eval(f's.{function}(np.ones(4))')

python/tests/test_Orientation.py

@@ -1,131 +1,536 @@
-import os
-from itertools import permutations
-
 import pytest
 import numpy as np
+from itertools import permutations
 
-from damask import Table
 from damask import Rotation
 from damask import Orientation
-from damask import Lattice
-
-n = 1000
-
-def IPF_color(orientation,direction):
-    """TSL color of inverse pole figure for given axis (non-vectorized)."""
-    for o in orientation.equivalent:
-        pole = o.rotation@direction
-        inSST,color = orientation.lattice.in_SST(pole,color=True)
-        if inSST: break
-
-    return color
-
-def inverse_pole(orientation,axis,proper=False,SST=True):
-    if SST:
-        for eq in orientation.equivalent:
-            pole = eq.rotation @ axis/np.linalg.norm(axis)
-            if orientation.lattice.in_SST(pole,proper=proper):
-                return pole
-    else:
-        return orientation.rotation @ axis/np.linalg.norm(axis)
+from damask import Table
+from damask import lattice
+from damask import util
 
 
 @pytest.fixture
 def reference_dir(reference_dir_base):
     """Directory containing reference results."""
-    return reference_dir_base/'Rotation'
+    return reference_dir_base/'Orientation'
+
+@pytest.fixture
+def set_of_rodrigues(set_of_quaternions):
+    return Rotation(set_of_quaternions).as_Rodrigues()[:200]
 
 
 class TestOrientation:
 
-    @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
-    @pytest.mark.parametrize('lattice',['fcc','bcc'])
-    def test_relationship_vectorize(self,set_of_quaternions,lattice,model):
-        result = Orientation(set_of_quaternions[:200].reshape(50,4,4),lattice).related(model)
-        ref_qu = result.rotation.quaternion.reshape(-1,200,4)
-        for i in range(200):
-            single = Orientation(set_of_quaternions[i],lattice).related(model).rotation.quaternion
-            assert np.allclose(ref_qu[:,i,:],single)
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('shape',[None,5,(4,6)])
+    def test_equal(self,lattice,shape):
+        R = Rotation.from_random(shape)
+        assert Orientation(R,lattice) == Orientation(R,lattice)
 
-    @pytest.mark.parametrize('lattice',Lattice.lattices)
-    def test_IPF_vectorize(self,set_of_quaternions,lattice):
-        direction = np.random.random(3)*2.0-1
-        oris = Orientation(Rotation(set_of_quaternions),lattice)[:200]
-        for i,color in enumerate(oris.IPF_color(direction)):
-            assert np.allclose(color,IPF_color(oris[i],direction))
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('shape',[None,5,(4,6)])
+    def test_unequal(self,lattice,shape):
+        R = Rotation.from_random(shape)
+        assert not(Orientation(R,lattice) != Orientation(R,lattice))
 
-    @pytest.mark.parametrize('SST',[False,True])
+    @pytest.mark.parametrize('a,b',[
+                                    (dict(rotation=[1,0,0,0]),
+                                     dict(rotation=[0.5,0.5,0.5,0.5])),
+
+                                    (dict(rotation=[1,0,0,0],lattice='cubic'),
+                                     dict(rotation=[1,0,0,0],lattice='hexagonal')),
+
+                                    (dict(rotation=[1,0,0,0],lattice='cF',a=1),
+                                     dict(rotation=[1,0,0,0],lattice='cF',a=2)),
+                                    ])
+    def test_nonequal(self,a,b):
+        assert Orientation(**a) != Orientation(**b)
+
+    @pytest.mark.parametrize('kwargs',[
+                                        dict(lattice='aP',                  alpha=np.pi/4,beta=np.pi/3,             ),
+                                        dict(lattice='mP',            c=1.2,alpha=np.pi/4,             gamma=np.pi/2),
+                                        dict(lattice='oP',            c=1.2,alpha=np.pi/4,                          ),
+                                        dict(lattice='oS',a=1.0,      c=2.0,alpha=np.pi/2,beta=np.pi/3,             ),
+                                        dict(lattice='tP',a=1.0,b=1.2,                                              ),
+                                        dict(lattice='tI',                  alpha=np.pi/3,                          ),
+                                        dict(lattice='hP',                                             gamma=np.pi/2),
+                                        dict(lattice='cI',a=1.0,      c=2.0,alpha=np.pi/2,beta=np.pi/2,             ),
+                                        dict(lattice='cF',                                beta=np.pi/3,             ),
+                                      ])
+    def test_invalid_init(self,kwargs):
+        with pytest.raises(ValueError):
+            Orientation(**kwargs).parameters                                                        # noqa
+
+    @pytest.mark.parametrize('kwargs',[
+                                        dict(lattice='aP',a=1.0,b=1.1,c=1.2,alpha=np.pi/4,beta=np.pi/3,gamma=np.pi/2),
+                                        dict(lattice='mP',a=1.0,b=1.1,c=1.2,              beta=np.pi/3              ),
+                                        dict(lattice='oS',a=1.0,b=1.1,c=1.2,                                        ),
+                                        dict(lattice='tI',a=1.0,      c=1.2,                                        ),
+                                        dict(lattice='hP',a=1.0                                                     ),
+                                        dict(lattice='cI',a=1.0,                                                    ),
+                                      ])
+    def test_repr(self,kwargs):
+        o = Orientation.from_random(**kwargs)
+        assert isinstance(o.__repr__(),str)
+
+    @pytest.mark.parametrize('kwargs',[
+                                        dict(lattice='aP',a=1.0,b=1.1,c=1.2,alpha=np.pi/4,beta=np.pi/3,gamma=np.pi/2),
+                                        dict(lattice='mP',a=1.0,b=1.1,c=1.2,              beta=np.pi/3              ),
+                                        dict(lattice='oS',a=1.0,b=1.1,c=1.2,                                        ),
+                                        dict(lattice='tI',a=1.0,      c=1.2,                                        ),
+                                        dict(lattice='hP',a=1.0                                                     ),
+                                        dict(lattice='cI',a=1.0,                                                    ),
+                                      ])
+    def test_copy(self,kwargs):
+        o = Orientation.from_random(**kwargs)
+        p = o.copy(rotation=Rotation.from_random())
+        assert o != p
+
+    def test_from_quaternion(self):
+        assert np.all(Orientation.from_quaternion(q=np.array([1,0,0,0]),lattice='triclinic').as_matrix()
+                   == np.eye(3))
+
+    def test_from_Eulers(self):
+        assert np.all(Orientation.from_Eulers(phi=np.zeros(3),lattice='triclinic').as_matrix()
+                   == np.eye(3))
+
+    def test_from_axis_angle(self):
+        assert np.all(Orientation.from_axis_angle(axis_angle=[1,0,0,0],lattice='triclinic').as_matrix()
+                   == np.eye(3))
+
+    def test_from_basis(self):
+        assert np.all(Orientation.from_basis(basis=np.eye(3),lattice='triclinic').as_matrix()
+                   == np.eye(3))
+
+    def test_from_matrix(self):
+        assert np.all(Orientation.from_matrix(R=np.eye(3),lattice='triclinic').as_matrix()
+                   == np.eye(3))
+
+    def test_from_Rodrigues(self):
+        assert np.all(Orientation.from_Rodrigues(rho=np.array([0,0,1,0]),lattice='triclinic').as_matrix()
+                   == np.eye(3))
+
+    def test_from_homochoric(self):
+        assert np.all(Orientation.from_homochoric(h=np.zeros(3),lattice='triclinic').as_matrix()
+                   == np.eye(3))
+
+    def test_from_cubochoric(self):
+        assert np.all(Orientation.from_cubochoric(c=np.zeros(3),lattice='triclinic').as_matrix()
+                   == np.eye(3))
+
+    def test_from_spherical_component(self):
+        assert np.all(Orientation.from_spherical_component(center=Rotation(),
+                                                           sigma=0.0,N=1,lattice='triclinic').as_matrix()
+                   == np.eye(3))
+
+    def test_from_fiber_component(self):
+        r = Rotation.from_fiber_component(alpha=np.zeros(2),beta=np.zeros(2),
+                                          sigma=0.0,N=1,seed=0)
+        assert np.all(Orientation.from_fiber_component(alpha=np.zeros(2),beta=np.zeros(2),
+                                                       sigma=0.0,N=1,seed=0,lattice='triclinic').quaternion
+                   == r.quaternion)
+
+    @pytest.mark.parametrize('kwargs',[
+                                        dict(lattice='aP',a=1.0,b=1.1,c=1.2,alpha=np.pi/4.5,beta=np.pi/3.5,gamma=np.pi/2.5),
+                                        dict(lattice='mP',a=1.0,b=1.1,c=1.2,                beta=np.pi/3.5),
+                                        dict(lattice='oS',a=1.0,b=1.1,c=1.2,),
+                                        dict(lattice='tI',a=1.0,      c=1.2,),
+                                        dict(lattice='hP',a=1.0             ),
+                                        dict(lattice='cI',a=1.0,            ),
+                                      ])
+    def test_from_direction(self,kwargs):
+        for a,b in np.random.random((10,2,3)):
+            c = np.cross(b,a)
+            if np.all(np.isclose(c,0)): continue
+            o = Orientation.from_directions(uvw=a,hkl=c,**kwargs)
+            x = o.to_pole(uvw=a)
+            z = o.to_pole(hkl=c)
+            assert np.isclose(np.dot(x/np.linalg.norm(x),np.array([1,0,0])),1) \
+               and np.isclose(np.dot(z/np.linalg.norm(z),np.array([0,0,1])),1)
+
+
+    def test_negative_angle(self):
+        with pytest.raises(ValueError):
+            Orientation(lattice='aP',a=1,b=2,c=3,alpha=45,beta=45,gamma=-45,degrees=True)           # noqa
+
+    def test_excess_angle(self):
+        with pytest.raises(ValueError):
+            Orientation(lattice='aP',a=1,b=2,c=3,alpha=45,beta=45,gamma=90.0001,degrees=True)       # noqa
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('angle',[10,20,30,40])
+    def test_average(self,angle,lattice):
+        o = Orientation.from_axis_angle(lattice=lattice,axis_angle=[[0,0,1,10],[0,0,1,angle]],degrees=True)
+        avg_angle = o.average().as_axis_angle(degrees=True,pair=True)[1]
+        assert np.isclose(avg_angle,10+(angle-10)/2.)
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    def test_reduced_equivalent(self,lattice):
+        i = Orientation(lattice=lattice)
+        o = Orientation.from_random(lattice=lattice)
+        eq = o.equivalent
+        FZ = np.argmin(abs(eq.misorientation(i.broadcast_to(len(eq))).as_axis_angle(pair=True)[1]))
+        assert o.reduced == eq[FZ]
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('N',[1,8,32])
+    def test_disorientation(self,lattice,N):
+        o = Orientation.from_random(lattice=lattice,shape=N,seed=0)
+        p = Orientation.from_random(lattice=lattice,shape=N,seed=1)
+
+        d,ops = o.disorientation(p,return_operators=True)
+
+        for n in range(N):
+            assert np.allclose(d[n].as_quaternion(),
+                               o[n].equivalent[ops[n][0]]
+                                   .misorientation(p[n].equivalent[ops[n][1]])
+                                   .as_quaternion()) \
+                or np.allclose((~d)[n].as_quaternion(),
+                                  o[n].equivalent[ops[n][0]]
+                                      .misorientation(p[n].equivalent[ops[n][1]])
+                                      .as_quaternion())
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('a,b',[
+                                    ((2,3,2),(2,3,2)),
+                                    ((2,2),(4,4)),
+                                    ((3,1),(1,3)),
+                                    (None,None),
+                                   ])
+    def test_disorientation_blending(self,lattice,a,b):
+        o = Orientation.from_random(lattice=lattice,shape=a,seed=0)
+        p = Orientation.from_random(lattice=lattice,shape=b,seed=1)
+        blend = util.shapeblender(o.shape,p.shape)
+        for loc in np.random.randint(0,blend,(10,len(blend))):
+            assert o[tuple(loc[:len(o.shape)])].disorientation(p[tuple(loc[-len(p.shape):])]) \
+                == o.disorientation(p)[tuple(loc)]
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    def test_disorientation360(self,lattice):
+        o_1 = Orientation(Rotation(),lattice)
+        o_2 = Orientation.from_Eulers(lattice=lattice,phi=[360,0,0],degrees=True)
+        assert np.allclose((o_1.disorientation(o_2)).as_matrix(),np.eye(3))
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
+    def test_reduced_vectorization(self,lattice,shape):
+        o = Orientation.from_random(lattice=lattice,shape=shape,seed=0)
+        for r, theO in zip(o.reduced.flatten(),o.flatten()):
+            assert r == theO.reduced
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
+    @pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
     @pytest.mark.parametrize('proper',[True,False])
-    @pytest.mark.parametrize('lattice',Lattice.lattices)
-    def test_inverse_pole_vectorize(self,set_of_quaternions,lattice,SST,proper):
-        axis = np.random.random(3)*2.0-1
-        oris = Orientation(Rotation(set_of_quaternions),lattice)[:200]
-        for i,pole in enumerate(oris.inverse_pole(axis,SST=SST)):
-            assert np.allclose(pole,inverse_pole(oris[i],axis,SST=SST))
+    def test_to_SST_vectorization(self,lattice,shape,vector,proper):
+        o = Orientation.from_random(lattice=lattice,shape=shape,seed=0)
+        for r, theO in zip(o.to_SST(vector=vector,proper=proper).reshape((-1,3)),o.flatten()):
+            assert np.allclose(r,theO.to_SST(vector=vector,proper=proper))
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('shape',[(1),(2,3),(4,3,2)])
+    @pytest.mark.parametrize('vector',np.array([[1,0,0],[1,2,3],[-1,1,-1]]))
+    @pytest.mark.parametrize('proper',[True,False])
+    def test_IPF_color_vectorization(self,lattice,shape,vector,proper):
+        o = Orientation.from_random(lattice=lattice,shape=shape,seed=0)
+        poles = o.to_SST(vector=vector,proper=proper)
+        for r, theO in zip(o.IPF_color(poles,proper=proper).reshape((-1,3)),o.flatten()):
+            assert np.allclose(r,theO.IPF_color(theO.to_SST(vector=vector,proper=proper),proper=proper))
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('a,b',[
+                                    ((2,3,2),(2,3,2)),
+                                    ((2,2),(4,4)),
+                                    ((3,1),(1,3)),
+                                    (None,(3,)),
+                                   ])
+    def test_to_SST_blending(self,lattice,a,b):
+        o = Orientation.from_random(lattice=lattice,shape=a,seed=0)
+        v = np.random.random(b+(3,))
+        blend = util.shapeblender(o.shape,b)
+        for loc in np.random.randint(0,blend,(10,len(blend))):
+            print(f'{a}/{b} @ {loc}')
+            print(o[tuple(loc[:len(o.shape)])].to_SST(v[tuple(loc[-len(b):])]))
+            print(o.to_SST(v)[tuple(loc)])
+            assert np.allclose(o[tuple(loc[:len(o.shape)])].to_SST(v[tuple(loc[-len(b):])]),
+                               o.to_SST(v)[tuple(loc)])
 
     @pytest.mark.parametrize('color',[{'label':'red',  'RGB':[1,0,0],'direction':[0,0,1]},
                                       {'label':'green','RGB':[0,1,0],'direction':[0,1,1]},
                                       {'label':'blue', 'RGB':[0,0,1],'direction':[1,1,1]}])
-    @pytest.mark.parametrize('lattice',['fcc','bcc'])
-    def test_IPF_cubic(self,color,lattice):
-        cube = Orientation(Rotation(),lattice)
+    @pytest.mark.parametrize('proper',[True,False])
+    def test_IPF_cubic(self,color,proper):
+        cube = Orientation(lattice='cubic')
         for direction in set(permutations(np.array(color['direction']))):
-            assert np.allclose(cube.IPF_color(np.array(direction)),np.array(color['RGB']))
+            assert np.allclose(np.array(color['RGB']),
+                               cube.IPF_color(cube.to_SST(vector=np.array(direction),proper=proper),proper=proper))
 
-    @pytest.mark.parametrize('lattice',Lattice.lattices)
-    def test_IPF_equivalent(self,set_of_quaternions,lattice):
-        direction = np.random.random(3)*2.0-1
-        for ori in Orientation(Rotation(set_of_quaternions),lattice)[:200]:
-            color = ori.IPF_color(direction)
-            for equivalent in ori.equivalent:
-                assert np.allclose(color,equivalent.IPF_color(direction))
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('proper',[True,False])
+    def test_IPF_equivalent(self,set_of_quaternions,lattice,proper):
+        direction = np.random.random(3)*2.0-1.0
+        o = Orientation(rotation=set_of_quaternions,lattice=lattice).equivalent
+        color = o.IPF_color(o.to_SST(vector=direction,proper=proper),proper=proper)
+        assert np.allclose(np.broadcast_to(color[0,...],color.shape),color)
 
-    @pytest.mark.parametrize('lattice',Lattice.lattices)
-    def test_reduced(self,set_of_quaternions,lattice):
-        oris = Orientation(Rotation(set_of_quaternions),lattice)
-        reduced = oris.reduced
-        assert np.all(reduced.in_FZ) and oris.rotation.shape == reduced.rotation.shape
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    def test_in_FZ_vectorization(self,set_of_rodrigues,lattice):
+        result = Orientation.from_Rodrigues(rho=set_of_rodrigues.reshape((50,4,-1)),lattice=lattice).in_FZ.reshape(-1)
+        for r,rho in zip(result,set_of_rodrigues[:len(result)]):
+            assert r == Orientation.from_Rodrigues(rho=rho,lattice=lattice).in_FZ
 
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    def test_in_disorientation_FZ_vectorization(self,set_of_rodrigues,lattice):
+        result = Orientation.from_Rodrigues(rho=set_of_rodrigues.reshape((50,4,-1)),
+                                            lattice=lattice).in_disorientation_FZ.reshape(-1)
+        for r,rho in zip(result,set_of_rodrigues[:len(result)]):
+            assert r == Orientation.from_Rodrigues(rho=rho,lattice=lattice).in_disorientation_FZ
+
+    @pytest.mark.parametrize('proper',[True,False])
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    def test_in_SST_vectorization(self,lattice,proper):
+        vecs = np.random.rand(20,4,3)
+        result = Orientation(lattice=lattice).in_SST(vecs,proper).flatten()
+        for r,v in zip(result,vecs.reshape((-1,3))):
+            assert np.all(r == Orientation(lattice=lattice).in_SST(v,proper))
+
+    @pytest.mark.parametrize('invalid_lattice',['fcc','bcc','hello'])
+    def test_invalid_lattice_init(self,invalid_lattice):
+        with pytest.raises(KeyError):
+            Orientation(lattice=invalid_lattice)                                                    # noqa
+
+    @pytest.mark.parametrize('invalid_family',[None,'fcc','bcc','hello'])
+    def test_invalid_symmetry_family(self,invalid_family):
+        with pytest.raises(KeyError):
+            o = Orientation(lattice='cubic')
+            o.family = invalid_family
+            o.symmetry_operations                                                                   # noqa
+
+    def test_missing_symmetry_equivalent(self):
+        with pytest.raises(ValueError):
+            Orientation(lattice=None).equivalent                                                    # noqa
+
+    def test_missing_symmetry_reduced(self):
+        with pytest.raises(ValueError):
+            Orientation(lattice=None).reduced                                                       # noqa
+
+    def test_missing_symmetry_in_FZ(self):
+        with pytest.raises(ValueError):
+            Orientation(lattice=None).in_FZ                                                         # noqa
+
+    def test_missing_symmetry_in_disorientation_FZ(self):
+        with pytest.raises(ValueError):
+            Orientation(lattice=None).in_disorientation_FZ                                          # noqa
+
+    def test_missing_symmetry_disorientation(self):
+        with pytest.raises(ValueError):
+            Orientation(lattice=None).disorientation(Orientation(lattice=None))                     # noqa
+
+    def test_missing_symmetry_average(self):
+        with pytest.raises(ValueError):
+            Orientation(lattice=None).average()                                                     # noqa
+
+    def test_missing_symmetry_to_SST(self):
+        with pytest.raises(ValueError):
+            Orientation(lattice=None).to_SST(np.zeros(3))                                           # noqa
+
+    def test_missing_symmetry_immutable(self):
+        with pytest.raises(KeyError):
+            Orientation(lattice=None).immutable                                                     # noqa
+
+    def test_missing_symmetry_basis_real(self):
+        with pytest.raises(KeyError):
+            Orientation(lattice=None).basis_real                                                    # noqa
+
+    def test_missing_symmetry_basis_reciprocal(self):
+        with pytest.raises(KeyError):
+            Orientation(lattice=None).basis_reciprocal                                              # noqa
+
+    def test_double_Bravais_to_Miller(self):
+        with pytest.raises(KeyError):
+            Orientation.Bravais_to_Miller(uvtw=np.ones(4),hkil=np.ones(4))                          # noqa
+
+    def test_double_Miller_to_Bravais(self):
+        with pytest.raises(KeyError):
+            Orientation.Miller_to_Bravais(uvw=np.ones(4),hkl=np.ones(4))                            # noqa
+
+    def test_double_to_lattice(self):
+        with pytest.raises(KeyError):
+            Orientation().to_lattice(direction=np.ones(3),plane=np.ones(3))                         # noqa
+
+    def test_double_to_frame(self):
+        with pytest.raises(KeyError):
+            Orientation().to_frame(uvw=np.ones(3),hkl=np.ones(3))                                   # noqa
+
+    @pytest.mark.parametrize('relation',[None,'Peter','Paul'])
+    def test_unknown_relation(self,relation):
+        with pytest.raises(KeyError):
+            Orientation(lattice='cF').related(relation)                                             # noqa
+
+    @pytest.mark.parametrize('relation,lattice,a,b,c,alpha,beta,gamma',
+                            [
+                             ('Bain',   'aP',0.5,2.0,3.0,0.8,0.5,1.2),
+                             ('KS',     'mP',1.0,2.0,3.0,np.pi/2,0.5,np.pi/2),
+                             ('Pitsch', 'oI',0.5,1.5,3.0,np.pi/2,np.pi/2,np.pi/2),
+                             ('Burgers','tP',0.5,0.5,3.0,np.pi/2,np.pi/2,np.pi/2),
+                             ('GT',     'hP',1.0,None,1.6,np.pi/2,np.pi/2,2*np.pi/3),
+                             ('Burgers','cF',1.0,1.0,None,np.pi/2,np.pi/2,np.pi/2),
+                            ])
+    def test_unknown_relation_lattice(self,relation,lattice,a,b,c,alpha,beta,gamma):
+        with pytest.raises(KeyError):
+            Orientation(lattice=lattice,
+                        a=a,b=b,c=c,
+                        alpha=alpha,beta=beta,gamma=gamma).related(relation)                        # noqa
+
+    @pytest.mark.parametrize('lattice',Orientation.crystal_families)
+    @pytest.mark.parametrize('proper',[True,False])
+    def test_in_SST(self,lattice,proper):
+          assert Orientation(lattice=lattice).in_SST(np.zeros(3),proper)
+
+    @pytest.mark.parametrize('function',['in_SST','IPF_color'])
+    def test_invalid_argument(self,function):
+        o = Orientation(lattice='cubic')                                                            # noqa
+        with pytest.raises(ValueError):
+            eval(f'o.{function}(np.ones(4))')
+
+    @pytest.mark.parametrize('model',lattice.relations)
+    def test_relationship_definition(self,model):
+        m,o = list(lattice.relations[model])
+        assert lattice.relations[model][m].shape[:-1] == lattice.relations[model][o].shape[:-1]
 
     @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
-    @pytest.mark.parametrize('lattice',['fcc','bcc'])
+    @pytest.mark.parametrize('lattice',['cF','cI'])
+    def test_relationship_vectorize(self,set_of_quaternions,lattice,model):
+        r = Orientation(rotation=set_of_quaternions[:200].reshape((50,4,4)),lattice=lattice).related(model)
+        for i in range(200):
+            assert r.reshape((-1,200))[:,i] == Orientation(set_of_quaternions[i],lattice).related(model)
+
+    @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
+    @pytest.mark.parametrize('lattice',['cF','cI'])
     def test_relationship_forward_backward(self,model,lattice):
-        ori = Orientation(Rotation.from_random(),lattice)
-        for i,r in enumerate(ori.related(model)):
-            ori2 = r.related(model)[i]
-            misorientation = ori.rotation.misorientation(ori2.rotation)
-            assert misorientation.as_axis_angle(degrees=True)[3]<1.0e-5
+        o = Orientation.from_random(lattice=lattice)
+        for i,r in enumerate(o.related(model)):
+            assert o.disorientation(r.related(model)[i]).as_axis_angle(degrees=True,pair=True)[1]<1.0e-5
 
     @pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
-    @pytest.mark.parametrize('lattice',['fcc','bcc'])
+    @pytest.mark.parametrize('lattice',['cF','cI'])
     def test_relationship_reference(self,update,reference_dir,model,lattice):
-        reference = os.path.join(reference_dir,f'{lattice}_{model}.txt')
-        ori = Orientation(Rotation(),lattice)
-        eu = np.array([o.rotation.as_Eulers(degrees=True) for o in ori.related(model)])
+        reference = reference_dir/f'{lattice}_{model}.txt'
+        o = Orientation(lattice=lattice)
+        eu = o.related(model).as_Eulers(degrees=True)
         if update:
             coords = np.array([(1,i+1) for i,x in enumerate(eu)])
-            table = Table(eu,{'Eulers':(3,)})
-            table = table.add('pos',coords)
-            table.save(reference)
+            Table(eu,{'Eulers':(3,)})\
+                .add('pos',coords)\
+                .save(reference)
         assert np.allclose(eu,Table.load(reference).get('Eulers'))
 
-    @pytest.mark.parametrize('lattice',Lattice.lattices)
-    def test_disorientation360(self,lattice):
-        R_1 = Orientation(Rotation(),lattice)
-        R_2 = Orientation(Rotation.from_Eulers([360,0,0],degrees=True),lattice)
-        assert np.allclose(R_1.disorientation(R_2).as_matrix(),np.eye(3))
+    def test_basis_real(self):
+        for gamma in np.random.random(2**8)*np.pi:
+            basis = np.tril(np.random.random((3,3))+1e-6)
+            basis[1,:2] = basis[1,1]*np.array([np.cos(gamma),np.sin(gamma)])
+            basis[2,:2] = basis[2,:2]*2-1
+            lengths = np.linalg.norm(basis,axis=-1)
+            cosines = np.roll(np.einsum('ij,ij->i',basis,np.roll(basis,1,axis=0))/lengths/np.roll(lengths,1),1)
+            o = Orientation.from_random(lattice='aP',
+                            **dict(zip(['a','b','c'],lengths)),
+                            **dict(zip(['alpha','beta','gamma'],np.arccos(cosines))),
+                            )
+            assert np.allclose(o.to_frame(uvw=np.eye(3)),basis), 'Lattice basis disagrees with initialization'
 
-    @pytest.mark.parametrize('lattice',Lattice.lattices)
-    @pytest.mark.parametrize('angle',[10,20,30,40])
-    def test_average(self,angle,lattice):
-        R_1 = Orientation(Rotation.from_axis_angle([0,0,1,10],degrees=True),lattice)
-        R_2 = Orientation(Rotation.from_axis_angle([0,0,1,angle],degrees=True),lattice)
-        avg_angle = R_1.average(R_2).rotation.as_axis_angle(degrees=True,pair=True)[1]
-        assert np.isclose(avg_angle,10+(angle-10)/2.)
+    @pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma',
+                            [
+                             ('aP',0.5,2.0,3.0,0.8,0.5,1.2),
+                             ('mP',1.0,2.0,3.0,np.pi/2,0.5,np.pi/2),
+                             ('oI',0.5,1.5,3.0,np.pi/2,np.pi/2,np.pi/2),
+                             ('tP',0.5,0.5,3.0,np.pi/2,np.pi/2,np.pi/2),
+                             ('hP',1.0,None,1.6,np.pi/2,np.pi/2,2*np.pi/3),
+                             ('cF',1.0,1.0,None,np.pi/2,np.pi/2,np.pi/2),
+                            ])
+    def test_bases_contraction(self,lattice,a,b,c,alpha,beta,gamma):
+        L = Orientation(lattice=lattice,
+                        a=a,b=b,c=c,
+                        alpha=alpha,beta=beta,gamma=gamma)
+        assert np.allclose(np.eye(3),np.einsum('ik,jk',L.basis_real,L.basis_reciprocal))
 
-    @pytest.mark.parametrize('lattice',Lattice.lattices)
-    def test_from_average(self,lattice):
-        R_1 = Orientation(Rotation.from_random(),lattice)
-        eqs = [r for r in R_1.equivalent]
-        R_2 = Orientation.from_average(eqs)
-        assert np.allclose(R_1.rotation.quaternion,R_2.rotation.quaternion)
+    @pytest.mark.parametrize('keyFrame,keyLattice',[('uvw','direction'),('hkl','plane'),])
+    @pytest.mark.parametrize('vector',np.array([
+                                                [1.,1.,1.],
+                                                [-2.,3.,0.5],
+                                                [0.,0.,1.],
+                                                [1.,1.,1.],
+                                                [2.,2.,2.],
+                                                [0.,1.,1.],
+                                               ]))
+    @pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma',
+                            [
+                             ('aP',0.5,2.0,3.0,0.8,0.5,1.2),
+                             ('mP',1.0,2.0,3.0,np.pi/2,0.5,np.pi/2),
+                             ('oI',0.5,1.5,3.0,np.pi/2,np.pi/2,np.pi/2),
+                             ('tP',0.5,0.5,3.0,np.pi/2,np.pi/2,np.pi/2),
+                             ('hP',1.0,1.0,1.6,np.pi/2,np.pi/2,2*np.pi/3),
+                             ('cF',1.0,1.0,1.0,np.pi/2,np.pi/2,np.pi/2),
+                            ])
+    def test_to_frame_to_lattice(self,lattice,a,b,c,alpha,beta,gamma,vector,keyFrame,keyLattice):
+        L = Orientation(lattice=lattice,
+                        a=a,b=b,c=c,
+                        alpha=alpha,beta=beta,gamma=gamma)
+        assert np.allclose(vector,
+                           L.to_frame(**{keyFrame:L.to_lattice(**{keyLattice:vector})}))
+
+    @pytest.mark.parametrize('vector',np.array([
+                                                [1,0,0],
+                                                [1,1,0],
+                                                [1,1,1],
+                                                [1,0,-2],
+                                               ]))
+    @pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
+    def test_Miller_Bravais_Miller(self,vector,kw_Miller,kw_Bravais):
+        assert np.all(vector == Orientation.Bravais_to_Miller(**{kw_Bravais:Orientation.Miller_to_Bravais(**{kw_Miller:vector})}))
+
+    @pytest.mark.parametrize('vector',np.array([
+                                                [1,0,-1,2],
+                                                [1,-1,0,3],
+                                                [1,1,-2,-3],
+                                                [0,0,0,1],
+                                               ]))
+    @pytest.mark.parametrize('kw_Miller,kw_Bravais',[('uvw','uvtw'),('hkl','hkil')])
+    def test_Bravais_Miller_Bravais(self,vector,kw_Miller,kw_Bravais):
+        assert np.all(vector == Orientation.Miller_to_Bravais(**{kw_Miller:Orientation.Bravais_to_Miller(**{kw_Bravais:vector})}))
+
+    @pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma',
+                            [
+                             ('aP',0.5,2.0,3.0,0.8,0.5,1.2),
+                             ('mP',1.0,2.0,3.0,np.pi/2,0.5,np.pi/2),
+                             ('oI',0.5,1.5,3.0,np.pi/2,np.pi/2,np.pi/2),
+                             ('tP',0.5,0.5,3.0,np.pi/2,np.pi/2,np.pi/2),
+                             ('hP',1.0,1.0,1.6,np.pi/2,np.pi/2,2*np.pi/3),
+                             ('cF',1.0,1.0,1.0,np.pi/2,np.pi/2,np.pi/2),
+                            ])
+
+    @pytest.mark.parametrize('kw',['uvw','hkl'])
+    @pytest.mark.parametrize('with_symmetry',[False,True])
+    @pytest.mark.parametrize('shape',[None,1,(12,24)])
+    @pytest.mark.parametrize('vector',[
+                                        np.random.random(     3 ),
+                                        np.random.random(  (4,3)),
+                                        np.random.random((4,8,3)),
+                                      ])
+    def test_to_pole(self,shape,lattice,a,b,c,alpha,beta,gamma,vector,kw,with_symmetry):
+        o = Orientation.from_random(shape=shape,
+                                    lattice=lattice,
+                                    a=a,b=b,c=c,
+                                    alpha=alpha,beta=beta,gamma=gamma)
+        assert o.to_pole(**{kw:vector,'with_symmetry':with_symmetry}).shape \
+            == o.shape + (o.symmetry_operations.shape if with_symmetry else ()) + vector.shape
+
+    @pytest.mark.parametrize('lattice',['hP','cI','cF'])
+    def test_Schmid(self,update,reference_dir,lattice):
+        L = Orientation(lattice=lattice)
+        for mode in L.kinematics:
+            reference = reference_dir/f'{lattice}_{mode}.txt'
+            P = L.Schmid(mode)
+            if update:
+                table = Table(P.reshape(-1,9),{'Schmid':(3,3,)})
+                table.save(reference)
+            assert np.allclose(P,Table.load(reference).get('Schmid'))

python/tests/test_Result.py

@@ -94,11 +94,11 @@ class TestResult:
             default.pick('invalid',True)
 
     def test_add_absolute(self,default):
-        default.add_absolute('Fe')
-        loc = {'Fe':   default.get_dataset_location('Fe'),
-               '|Fe|': default.get_dataset_location('|Fe|')}
-        in_memory = np.abs(default.read_dataset(loc['Fe'],0))
-        in_file   = default.read_dataset(loc['|Fe|'],0)
+        default.add_absolute('F_e')
+        loc = {'F_e':   default.get_dataset_location('F_e'),
+               '|F_e|': default.get_dataset_location('|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'])
@@ -168,15 +168,16 @@ class TestResult:
 
     @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('orientation',d)
-        loc = {'orientation': default.get_dataset_location('orientation'),
-               'color':       default.get_dataset_location('IPFcolor_[{} {} {}]'.format(*d))}
-        qu = default.read_dataset(loc['orientation']).view(np.double).reshape(-1,4)
+        default.add_IPF_color('O',np.array(d))
+        loc = {'O':     default.get_dataset_location('O'),
+               'color': default.get_dataset_location('IPFcolor_[{} {} {}]'.format(*d))}
+        qu = default.read_dataset(loc['O']).view(np.double).squeeze()
         crystal_structure = default.get_crystal_structure()
-        in_memory = np.empty((qu.shape[0],3),np.uint8)
-        for i,q in enumerate(qu):
-            o = Orientation(q,crystal_structure).reduced
-            in_memory[i] = np.uint8(o.IPF_color(np.array(d))*255)
+        c = Orientation(rotation=qu,
+                        lattice={'fcc':'cF',
+                                 'bcc':'cI',
+                                 'hex':'hP'}[crystal_structure])
+        in_memory = np.uint8(c.IPF_color(c.to_SST(np.array(d)))*255)
         in_file = default.read_dataset(loc['color'])
         assert np.allclose(in_memory,in_file)
 
@@ -209,6 +210,22 @@ class TestResult:
         in_memory = mechanics.Mises_stress(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_Cauchy('P','F')
+        default.add_calculation('sigma_y','#sigma#',unit='y')
+        default.add_Mises('sigma_y')
+        assert default.get_dataset_location('sigma_y_vM') == []
+
+    def test_add_Mises_stress_strain(self,default):
+        default.add_Cauchy('P','F')
+        default.add_calculation('sigma_y','#sigma#',unit='y')
+        default.add_calculation('sigma_x','#sigma#',unit='x')
+        default.add_Mises('sigma_y',kind='strain')
+        default.add_Mises('sigma_x',kind='stress')
+        loc = {'y' :default.get_dataset_location('sigma_y_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):
         default.add_norm('F',1)
@@ -228,13 +245,14 @@ class TestResult:
         in_file   = default.read_dataset(loc['S'],0)
         assert np.allclose(in_memory,in_file)
 
+    @pytest.mark.skip(reason='requires rework of lattice.f90')
     @pytest.mark.parametrize('polar',[True,False])
     def test_add_pole(self,default,polar):
         pole = np.array([1.,0.,0.])
-        default.add_pole('orientation',pole,polar)
-        loc = {'orientation': default.get_dataset_location('orientation'),
-               'pole':        default.get_dataset_location('p^{}_[1 0 0)'.format(u'rφ' if polar else 'xy'))}
-        rot = Rotation(default.read_dataset(loc['orientation']).view(np.double))
+        default.add_pole('O',pole,polar)
+        loc = {'O':    default.get_dataset_location('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 \
@@ -296,7 +314,11 @@ class TestResult:
         default.add_Cauchy()
         loc = default.get_dataset_location('sigma')
         with h5py.File(default.fname,'r') as f:
-            created_first = f[loc[0]].attrs['Created'].decode()
+            # 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':
@@ -305,9 +327,16 @@ class TestResult:
             default.disallow_modification()
 
         time.sleep(2.)
-        default.add_calculation('sigma','#sigma#*0.0+311.','not the Cauchy stress')
+        try:
+            default.add_calculation('sigma','#sigma#*0.0+311.','not the Cauchy stress')
+        except ValueError:
+            pass
         with h5py.File(default.fname,'r') as f:
-            created_second = f[loc[0]].attrs['Created'].decode()
+            # h5py3 compatibility
+            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.)

python/tests/test_Rotation.py

@@ -771,6 +771,53 @@ class TestRotation:
     def test_random(self,shape):
         Rotation.from_random(shape)
 
+    def test_equal(self):
+        r = Rotation.from_random(seed=0)
+        assert r == r
+
+    def test_unequal(self):
+        r = Rotation.from_random(seed=0)
+        assert not (r != r)
+
+    def test_inversion(self):
+        r = Rotation.from_random(seed=0)
+        assert r == ~~r
+
+    @pytest.mark.parametrize('shape',[None,1,(1,),(4,2),(1,1,1)])
+    def test_shape(self,shape):
+        r = Rotation.from_random(shape=shape)
+        assert r.shape == (shape if isinstance(shape,tuple) else (shape,) if shape else ())
+
+    @pytest.mark.parametrize('shape',[None,1,(1,),(4,2),(3,3,2)])
+    def test_append(self,shape):
+        r = Rotation.from_random(shape=shape)
+        p = Rotation.from_random(shape=shape)
+        s = r.append(p)
+        print(f'append 2x {shape} --> {s.shape}')
+        assert s[0,...] == r[0,...] and s[-1,...] == p[-1,...]
+
+    @pytest.mark.parametrize('quat,standardized',[
+                                                  ([-1,0,0,0],[1,0,0,0]),
+                                                  ([-0.5,-0.5,-0.5,-0.5],[0.5,0.5,0.5,0.5]),
+                                                 ])
+    def test_standardization(self,quat,standardized):
+        assert Rotation(quat)._standardize() == Rotation(standardized)
+
+    @pytest.mark.parametrize('shape,length',[
+                                          ((2,3,4),2),
+                                          (4,4),
+                                          ((),0)
+                                         ])
+    def test_len(self,shape,length):
+        r = Rotation.from_random(shape=shape)
+        assert len(r) == length
+
+    @pytest.mark.parametrize('shape',[(4,6),(2,3,4),(3,3,3)])
+    @pytest.mark.parametrize('order',['C','F'])
+    def test_flatten_reshape(self,shape,order):
+        r = Rotation.from_random(shape=shape)
+        assert r == r.flatten(order).reshape(shape,order)
+
     @pytest.mark.parametrize('function',[Rotation.from_quaternion,
                                          Rotation.from_Eulers,
                                          Rotation.from_axis_angle,
@@ -848,7 +895,8 @@ class TestRotation:
                                      np.random.rand(3,3,3,3)])
     def test_rotate_identity(self,data):
         R = Rotation()
-        assert np.allclose(data,R*data)
+        print(R,data)
+        assert np.allclose(data,R@data)
 
     @pytest.mark.parametrize('data',[np.random.rand(3),
                                      np.random.rand(3,3),
@@ -860,6 +908,16 @@ class TestRotation:
         R_2 = Rotation.from_Eulers(np.array([0.,0.,phi_2]))
         assert np.allclose(data,R_2@(R_1@data))
 
+    @pytest.mark.parametrize('pwr',[-10,0,1,2.5,np.pi,np.random.random()])
+    def test_rotate_power(self,pwr):
+        R = Rotation.from_random()
+        axis_angle = R.as_axis_angle()
+        axis_angle[ 3] = (pwr*axis_angle[-1])%(2.*np.pi)
+        if axis_angle[3] > np.pi:
+            axis_angle[3] -= 2.*np.pi
+            axis_angle    *= -1
+        assert R**pwr == Rotation.from_axis_angle(axis_angle)
+
     def test_rotate_inverse(self):
         R = Rotation.from_random()
         assert np.allclose(np.eye(3),(~R@R).as_matrix())
@@ -877,7 +935,7 @@ class TestRotation:
     def test_rotate_invalid_shape(self,data):
         R = Rotation.from_random()
         with pytest.raises(ValueError):
-            R*data
+            R@data
 
     @pytest.mark.parametrize('data',['does_not_work',
                                      (1,2),
@@ -885,7 +943,7 @@ class TestRotation:
     def test_rotate_invalid_type(self,data):
         R = Rotation.from_random()
         with pytest.raises(TypeError):
-            R*data
+            R@data
 
     def test_misorientation(self):
         R = Rotation.from_random()
@@ -898,9 +956,8 @@ class TestRotation:
 
     @pytest.mark.parametrize('angle',[10,20,30,40,50,60,70,80,90,100,120])
     def test_average(self,angle):
-        R_1 = Rotation.from_axis_angle([0,0,1,10],degrees=True)
-        R_2 = Rotation.from_axis_angle([0,0,1,angle],degrees=True)
-        avg_angle = R_1.average(R_2).as_axis_angle(degrees=True,pair=True)[1]
+        R = Rotation.from_axis_angle([[0,0,1,10],[0,0,1,angle]],degrees=True)
+        avg_angle = R.average().as_axis_angle(degrees=True,pair=True)[1]
         assert np.isclose(avg_angle,10+(angle-10)/2.)
 
 

python/tests/test_VTK.py

@@ -85,6 +85,12 @@ class TestVTK:
         assert(False)
 
 
+    @pytest.mark.parametrize('fname',['a','a.vtp','a.b','a.b.vtp'])
+    def test_filename_variations(self,tmp_path,fname):
+        points = np.random.rand(102,3)
+        v = VTK.from_poly_data(points)
+        v.save(tmp_path/fname)
+
     @pytest.mark.parametrize('name,dataset_type',[('this_file_does_not_exist.vtk', None),
                                                   ('this_file_does_not_exist.vtk','vtk'),
                                                   ('this_file_does_not_exist.vtx', None)])
@@ -92,9 +98,10 @@ class TestVTK:
         with pytest.raises(TypeError):
             VTK.load(name,dataset_type)
 
-    def test_invalid_extension_write(self,default):
-        with pytest.raises(ValueError):
-            default.save('default.txt')
+    def test_add_extension(self,tmp_path,default):
+        default.save(tmp_path/'default.txt',parallel=False)
+        assert os.path.isfile(tmp_path/'default.txt.vtr')
+
 
     def test_invalid_get(self,default):
         with pytest.raises(ValueError):

python/tests/test_util.py

@@ -44,3 +44,52 @@ class TestUtil:
         selected = util.hybrid_IA(dist,N_samples)
         dist_sampled = np.histogram(centers[selected],bins)[0]/N_samples*np.sum(dist)
         assert np.sqrt(((dist - dist_sampled) ** 2).mean()) < .025 and selected.shape[0]==N_samples
+
+    @pytest.mark.parametrize('point,normalize,answer',
+                             [
+                              ([1,0,0],False,[1,0,0]),
+                              ([1,0,0],True, [1,0,0]),
+                              ([0,1,1],False,[0,0.5,0]),
+                              ([0,1,1],True, [0,0.41421356,0]),
+                              ([1,1,1],False,[0.5,0.5,0]),
+                              ([1,1,1],True, [0.3660254, 0.3660254, 0]),
+                             ])
+    def test_project_stereographic(self,point,normalize,answer):
+        assert np.allclose(util.project_stereographic(np.array(point),normalize=normalize),answer)
+
+    @pytest.mark.parametrize('fro,to,mode,answer',
+                             [
+                              ((),(1,),'left',(1,)),
+                              ((1,),(7,),'right',(1,)),
+                              ((1,2),(1,1,2,2),'right',(1,1,2,1)),
+                              ((1,2),(1,1,2,2),'left',(1,1,1,2)),
+                              ((1,2,3),(1,1,2,3,4),'right',(1,1,2,3,1)),
+                              ((10,2),(10,3,2,2,),'right',(10,1,2,1)),
+                              ((10,2),(10,3,2,2,),'left',(10,1,1,2)),
+                              ((2,2,3),(2,2,2,3,4),'left',(1,2,2,3,1)),
+                              ((2,2,3),(2,2,2,3,4),'right',(2,2,1,3,1)),
+                             ])
+    def test_shapeshifter(self,fro,to,mode,answer):
+        assert util.shapeshifter(fro,to,mode) == answer
+
+    @pytest.mark.parametrize('fro,to,mode',
+                             [
+                              ((10,3,4),(10,3,2,2),'left'),
+                              ((2,3),(10,3,2,2),'right'),
+                             ])
+    def test_invalid_shapeshifter(self,fro,to,mode):
+        with pytest.raises(ValueError):
+            util.shapeshifter(fro,to,mode)
+
+    @pytest.mark.parametrize('a,b,answer',
+                             [
+                              ((),(1,),(1,)),
+                              ((1,),(),(1,)),
+                              ((1,),(7,),(1,7)),
+                              ((2,),(2,2),(2,2)),
+                              ((1,2),(2,2),(1,2,2)),
+                              ((1,2,3),(2,3,4),(1,2,3,4)),
+                              ((1,2,3),(1,2,3),(1,2,3)),
+                             ])
+    def test_shapeblender(self,a,b,answer):
+        assert util.shapeblender(a,b) == answer

src/HDF5_utilities.f90

@@ -12,11 +12,10 @@ module HDF5_utilities
 
   use prec
   use parallelization
-  use IO
   use rotations
 
- implicit none
- public
+  implicit none
+  public
 
 !--------------------------------------------------------------------------------------------------
 !> @brief reads integer or float data of defined shape from file                                    ! ToDo: order of arguments wrong
@@ -93,15 +92,15 @@ subroutine HDF5_utilities_init
 !--------------------------------------------------------------------------------------------------
 !initialize HDF5 library and check if integer and float type size match
   call h5open_f(hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_Utilities_init: h5open_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call h5tget_size_f(H5T_NATIVE_INTEGER,typeSize, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_Utilities_init: h5tget_size_f (int)')
+  if(hdferr < 0) error stop 'HDF5 error'
   if (int(bit_size(0),SIZE_T)/=typeSize*8) &
     error stop 'Default integer size does not match H5T_NATIVE_INTEGER'
 
   call h5tget_size_f(H5T_NATIVE_DOUBLE,typeSize, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_Utilities_init: h5tget_size_f (double)')
+  if(hdferr < 0) error stop 'HDF5 error'
   if (int(storage_size(0.0_pReal),SIZE_T)/=typeSize*8) &
     error stop 'pReal does not match H5T_NATIVE_DOUBLE'
 
@@ -128,30 +127,30 @@ integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
   endif
 
   call h5pcreate_f(H5P_FILE_ACCESS_F, plist_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_openFile: h5pcreate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 #ifdef PETSc
   if (present(parallel)) then; if (parallel) then
     call h5pset_fapl_mpio_f(plist_id, PETSC_COMM_WORLD, MPI_INFO_NULL, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_openFile: h5pset_fapl_mpio_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif; endif
 #endif
 
   if    (m == 'w') then
     call h5fcreate_f(fileName,H5F_ACC_TRUNC_F,HDF5_openFile,hdferr,access_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_openFile: h5fcreate_f (w)')
+    if(hdferr < 0) error stop 'HDF5 error'
   elseif(m == 'a') then
     call h5fopen_f(fileName,H5F_ACC_RDWR_F,HDF5_openFile,hdferr,access_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_openFile: h5fopen_f (a)')
+    if(hdferr < 0) error stop 'HDF5 error'
   elseif(m == 'r') then
     call h5fopen_f(fileName,H5F_ACC_RDONLY_F,HDF5_openFile,hdferr,access_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_openFile: h5fopen_f (r)')
+    if(hdferr < 0) error stop 'HDF5 error'
   else
-    call IO_error(1,ext_msg='HDF5_openFile: h5fopen_f unknown access mode: '//trim(m))
+    error stop 'unknown access mode'
   endif
 
   call h5pclose_f(plist_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_openFile: h5pclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end function HDF5_openFile
 
@@ -166,7 +165,7 @@ subroutine HDF5_closeFile(fileHandle)
   integer     :: hdferr
 
   call h5fclose_f(fileHandle,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_closeFile: h5fclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine HDF5_closeFile
 
@@ -185,19 +184,19 @@ integer(HID_T) function HDF5_addGroup(fileHandle,groupName)
 !-------------------------------------------------------------------------------------------------
 ! creating a property list for data access properties
   call h5pcreate_f(H5P_GROUP_ACCESS_F, aplist_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_addGroup: h5pcreate_f ('//trim(groupName)//')')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !-------------------------------------------------------------------------------------------------
 ! setting I/O mode to collective
 #ifdef PETSc
   call h5pset_all_coll_metadata_ops_f(aplist_id, .true., hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_addGroup: h5pset_all_coll_metadata_ops_f ('//trim(groupName)//')')
+  if(hdferr < 0) error stop 'HDF5 error'
 #endif
 
 !-------------------------------------------------------------------------------------------------
 ! Create group
   call h5gcreate_f(fileHandle, trim(groupName), HDF5_addGroup, hdferr, OBJECT_NAMELEN_DEFAULT_F,gapl_id = aplist_id)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_addGroup: h5gcreate_f ('//trim(groupName)//')')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call h5pclose_f(aplist_id,hdferr)
 
@@ -221,19 +220,19 @@ integer(HID_T) function HDF5_openGroup(fileHandle,groupName)
  !-------------------------------------------------------------------------------------------------
  ! creating a property list for data access properties
   call h5pcreate_f(H5P_GROUP_ACCESS_F, aplist_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_openGroup: h5pcreate_f ('//trim(groupName)//')')
+  if(hdferr < 0) error stop 'HDF5 error'
 
  !-------------------------------------------------------------------------------------------------
  ! setting I/O mode to collective
 #ifdef PETSc
   call h5pget_all_coll_metadata_ops_f(aplist_id, is_collective, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_openGroup: h5pset_all_coll_metadata_ops_f ('//trim(groupName)//')')
+  if(hdferr < 0) error stop 'HDF5 error'
 #endif
 
  !-------------------------------------------------------------------------------------------------
  ! opening the group
   call h5gopen_f(fileHandle, trim(groupName), HDF5_openGroup, hdferr, gapl_id = aplist_id)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_openGroup: h5gopen_f ('//trim(groupName)//')')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call h5pclose_f(aplist_id,hdferr)
 
@@ -250,7 +249,7 @@ subroutine HDF5_closeGroup(group_id)
   integer :: hdferr
 
   call h5gclose_f(group_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_closeGroup: h5gclose_f (el is ID)', el = int(group_id))
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine HDF5_closeGroup
 
@@ -273,11 +272,11 @@ logical function HDF5_objectExists(loc_id,path)
   endif
 
   call h5lexists_f(loc_id, p, HDF5_objectExists, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_objectExists: h5oexists_by_name_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   if(HDF5_objectExists) then
     call h5oexists_by_name_f(loc_id, p, HDF5_objectExists, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_objectExists: h5oexists_by_name_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
 end function HDF5_objectExists
@@ -296,6 +295,8 @@ subroutine HDF5_addAttribute_str(loc_id,attrLabel,attrValue,path)
   logical        :: attrExists
   integer        :: hdferr
   character(len=:), allocatable :: p
+  character(len=:,kind=C_CHAR), allocatable,target :: attrValue_
+  type(c_ptr), target, dimension(1) :: ptr
 
   if (present(path)) then
     p = trim(path)
@@ -303,28 +304,29 @@ subroutine HDF5_addAttribute_str(loc_id,attrLabel,attrValue,path)
     p = '.'
   endif
 
+  attrValue_ = trim(attrValue)//C_NULL_CHAR
+  ptr(1) = c_loc(attrValue_)
+
   call h5screate_f(H5S_SCALAR_F,space_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5screate_f')
-  call h5tcopy_f(H5T_NATIVE_CHARACTER, type_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5tcopy_f')
-  call h5tset_size_f(type_id, int(len_trim(attrValue),HSIZE_T), hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5tset_size_f')
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tcopy_f(H5T_STRING, type_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aexists_by_name_f(loc_id,trim(p),attrLabel,attrExists,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5aexists_by_name_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   if (attrExists) then
-    call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5adelete_by_name_f')
+  call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
   endif
   call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),type_id,space_id,attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5acreate_f')
-  call h5awrite_f(attr_id, type_id, trim(attrValue), int([1],HSIZE_T), hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5awrite_f')
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5awrite_f(attr_id, type_id, c_loc(ptr(1)), hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aclose_f(attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5aclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5tclose_f(type_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5tclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sclose_f(space_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_str: h5sclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine HDF5_addAttribute_str
 
@@ -351,21 +353,21 @@ subroutine HDF5_addAttribute_int(loc_id,attrLabel,attrValue,path)
   endif
 
   call h5screate_f(H5S_SCALAR_F,space_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int: h5screate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aexists_by_name_f(loc_id,trim(p),attrLabel,attrExists,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int: h5aexists_by_name_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   if (attrExists) then
     call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int: h5adelete_by_name_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
   call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),H5T_NATIVE_INTEGER,space_id,attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int: h5acreate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5awrite_f(attr_id, H5T_NATIVE_INTEGER, attrValue, int([1],HSIZE_T), hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int: h5awrite_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aclose_f(attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int: h5tclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sclose_f(space_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int: h5sclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine HDF5_addAttribute_int
 
@@ -392,21 +394,21 @@ subroutine HDF5_addAttribute_real(loc_id,attrLabel,attrValue,path)
   endif
 
   call h5screate_f(H5S_SCALAR_F,space_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_real: h5screate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aexists_by_name_f(loc_id,trim(p),attrLabel,attrExists,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_real: h5aexists_by_name_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   if (attrExists) then
     call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_real: h5adelete_by_name_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
   call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),H5T_NATIVE_DOUBLE,space_id,attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_real: h5acreate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5awrite_f(attr_id, H5T_NATIVE_DOUBLE, attrValue, int([1],HSIZE_T), hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_real: h5awrite_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aclose_f(attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_real: h5tclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sclose_f(space_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_real: h5sclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine HDF5_addAttribute_real
 
@@ -436,21 +438,21 @@ subroutine HDF5_addAttribute_int_array(loc_id,attrLabel,attrValue,path)
   array_size = size(attrValue,kind=HSIZE_T)
 
   call h5screate_simple_f(1, array_size, space_id, hdferr, array_size)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5screate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aexists_by_name_f(loc_id,trim(p),attrLabel,attrExists,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5aexists_by_name_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   if (attrExists) then
     call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5adelete_by_name_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
   call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),H5T_NATIVE_INTEGER,space_id,attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5acreate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5awrite_f(attr_id, H5T_NATIVE_INTEGER, attrValue, array_size, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5awrite_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aclose_f(attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5tclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sclose_f(space_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5sclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine HDF5_addAttribute_int_array
 
@@ -480,21 +482,21 @@ subroutine HDF5_addAttribute_real_array(loc_id,attrLabel,attrValue,path)
   array_size = size(attrValue,kind=HSIZE_T)
 
   call h5screate_simple_f(1, array_size, space_id, hdferr, array_size)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5screate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aexists_by_name_f(loc_id,trim(p),attrLabel,attrExists,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5aexists_by_name_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   if (attrExists) then
     call h5adelete_by_name_f(loc_id, trim(p), attrLabel, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5adelete_by_name_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
   call h5acreate_by_name_f(loc_id,trim(p),trim(attrLabel),H5T_NATIVE_DOUBLE,space_id,attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5acreate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5awrite_f(attr_id, H5T_NATIVE_DOUBLE, attrValue, array_size, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5awrite_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5aclose_f(attr_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5tclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sclose_f(space_id,hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_addAttribute_int_array: h5sclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine HDF5_addAttribute_real_array
 
@@ -510,13 +512,13 @@ subroutine HDF5_setLink(loc_id,target_name,link_name)
   logical                      :: linkExists
 
   call h5lexists_f(loc_id, link_name,linkExists, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_setLink: h5lexists_soft_f ('//trim(link_name)//')')
+  if(hdferr < 0) error stop 'HDF5 error'
   if (linkExists) then
     call h5ldelete_f(loc_id,link_name, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_setLink: h5ldelete_soft_f ('//trim(link_name)//')')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
   call h5lcreate_soft_f(target_name, loc_id, link_name, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg = 'HDF5_setLink: h5lcreate_soft_f ('//trim(target_name)//' '//trim(link_name)//')')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine HDF5_setLink
 
@@ -555,7 +557,7 @@ subroutine HDF5_read_real1(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_real1: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -595,7 +597,7 @@ subroutine HDF5_read_real2(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_real2: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -635,7 +637,7 @@ subroutine HDF5_read_real3(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_real3: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -675,7 +677,7 @@ subroutine HDF5_read_real4(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_real4: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -715,7 +717,7 @@ subroutine HDF5_read_real5(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_real5: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -755,7 +757,7 @@ subroutine HDF5_read_real6(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_real6: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -795,7 +797,7 @@ subroutine HDF5_read_real7(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_real7: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -837,7 +839,7 @@ subroutine HDF5_read_int1(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_int1: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -877,7 +879,7 @@ subroutine HDF5_read_int2(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_int2: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -917,7 +919,7 @@ subroutine HDF5_read_int3(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_int3: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -957,7 +959,7 @@ subroutine HDF5_read_int4(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_int4: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -997,7 +999,7 @@ subroutine HDF5_read_int5(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_int5: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -1037,7 +1039,7 @@ subroutine HDF5_read_int6(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_int6: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -1077,7 +1079,7 @@ subroutine HDF5_read_int7(loc_id,dataset,datasetName,parallel)
 
   call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
                  file_space_id = filespace_id, xfer_prp = plist_id, mem_space_id = memspace_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='HDF5_read_int7: h5dread_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id)
 
@@ -1118,7 +1120,7 @@ subroutine HDF5_write_real1(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_real1: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1159,7 +1161,7 @@ subroutine HDF5_write_real2(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_real2: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1200,7 +1202,7 @@ subroutine HDF5_write_real3(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_real3: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1241,7 +1243,7 @@ subroutine HDF5_write_real4(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_real4: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1283,7 +1285,7 @@ subroutine HDF5_write_real5(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_real5: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1324,7 +1326,7 @@ subroutine HDF5_write_real6(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_real6: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1365,7 +1367,7 @@ subroutine HDF5_write_real7(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_DOUBLE,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_real7: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1407,7 +1409,7 @@ subroutine HDF5_write_int1(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_int1: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1448,7 +1450,7 @@ subroutine HDF5_write_int2(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_int2: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1489,7 +1491,7 @@ subroutine HDF5_write_int3(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_int3: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1530,7 +1532,7 @@ subroutine HDF5_write_int4(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_int4: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1571,7 +1573,7 @@ subroutine HDF5_write_int5(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-   if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_int5: h5dwrite_f')
+   if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1612,7 +1614,7 @@ subroutine HDF5_write_int6(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_int6: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1653,7 +1655,7 @@ subroutine HDF5_write_int7(loc_id,dataset,datasetName,parallel)
   if (product(totalShape) /= 0) then
     call h5dwrite_f(dset_id, H5T_NATIVE_INTEGER,dataset,int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_int7: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1729,7 +1731,7 @@ subroutine HDF5_write_rotation(loc_id,dataset,datasetName,parallel)
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
     call h5dwrite_f(dset_id, z_id,dataset_asArray(4,:),int(totalShape,HSIZE_T), hdferr,&
                    file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-    if (hdferr < 0) call IO_error(1,ext_msg='HDF5_write_rotation: h5dwrite_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 
   call finalize_write(plist_id, dset_id, filespace_id, memspace_id)
@@ -1762,7 +1764,7 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
 !-------------------------------------------------------------------------------------------------
 ! creating a property list for transfer properties (is collective for MPI)
   call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_read: h5pcreate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
   readSize = 0
@@ -1770,9 +1772,9 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
 #ifdef PETSc
   if (parallel) then
     call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg='initialize_read: h5pset_dxpl_mpio_f')
+    if(hdferr < 0) error stop 'HDF5 error'
     call MPI_allreduce(MPI_IN_PLACE,readSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)       ! get total output size over each process
-    if (ierr /= 0) call IO_error(894,ext_msg='initialize_read: MPI_allreduce')
+    if (ierr /= 0) error stop 'MPI error'
   endif
 #endif
   myStart                   = int(0,HSIZE_T)
@@ -1782,28 +1784,28 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
 !--------------------------------------------------------------------------------------------------
 ! create dataspace in memory (local shape)
   call h5screate_simple_f(size(localShape), localShape, memspace_id, hdferr, localShape)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_read: h5screate_simple_f/memspace_id')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
 ! creating a property list for IO and set it to collective
   call h5pcreate_f(H5P_DATASET_ACCESS_F, aplist_id, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg='initialize_read: h5pcreate_f')
+    if(hdferr < 0) error stop 'HDF5 error'
 #ifdef PETSc
   call h5pset_all_coll_metadata_ops_f(aplist_id, .true., hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_read: h5pset_all_coll_metadata_ops_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 #endif
 
 !--------------------------------------------------------------------------------------------------
 ! open the dataset in the file and get the space ID
   call h5dopen_f(loc_id,datasetName,dset_id,hdferr, dapl_id = aplist_id)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_read: h5dopen_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5dget_space_f(dset_id, filespace_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_read: h5dget_space_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
 ! select a hyperslab (the portion of the current process) in the file
   call h5sselect_hyperslab_f(filespace_id, H5S_SELECT_SET_F, myStart, localShape, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_read: h5sselect_hyperslab_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine initialize_read
 
@@ -1817,15 +1819,15 @@ subroutine finalize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id
   integer :: hdferr
 
   call h5pclose_f(plist_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='finalize_read: plist_id')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5pclose_f(aplist_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='finalize_read: aplist_id')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5dclose_f(dset_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='finalize_read: h5dclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sclose_f(filespace_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='finalize_read: h5sclose_f/filespace_id')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sclose_f(memspace_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='finalize_read: h5sclose_f/memspace_id')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine finalize_read
 
@@ -1856,11 +1858,11 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
 !-------------------------------------------------------------------------------------------------
 ! creating a property list for transfer properties (is collective when reading in parallel)
   call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_write: h5pcreate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 #ifdef PETSc
   if (parallel) then
     call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
-    if (hdferr < 0) call IO_error(1,ext_msg='initialize_write: h5pset_dxpl_mpio_f')
+    if(hdferr < 0) error stop 'HDF5 error'
   endif
 #endif
 
@@ -1871,7 +1873,7 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
 #ifdef PETSc
   if (parallel) then
     call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)      ! get total output size over each process
-    if (ierr /= 0) call IO_error(894,ext_msg='initialize_write: MPI_allreduce')
+    if (ierr /= 0) error stop 'MPI error'
   endif
 #endif
   myStart                   = int(0,HSIZE_T)
@@ -1881,16 +1883,16 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
 !--------------------------------------------------------------------------------------------------
 ! create dataspace in memory (local shape) and in file (global shape)
   call h5screate_simple_f(size(myShape), myShape, memspace_id, hdferr, myShape)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_write: h5dopen_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5screate_simple_f(size(totalShape), totalShape, filespace_id, hdferr, totalShape)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_write: h5dget_space_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
 ! create dataset in the file and select a hyperslab from it (the portion of the current process)
   call h5dcreate_f(loc_id, trim(datasetName), datatype, filespace_id, dset_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_write: h5dcreate_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sselect_hyperslab_f(filespace_id, H5S_SELECT_SET_F, myStart, myShape, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='initialize_write: h5sselect_hyperslab_f')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine initialize_write
 
@@ -1904,13 +1906,13 @@ subroutine finalize_write(plist_id, dset_id, filespace_id, memspace_id)
   integer :: hdferr
 
   call h5pclose_f(plist_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='finalize_write: plist_id')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5dclose_f(dset_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='finalize_write: h5dclose_f')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sclose_f(filespace_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='finalize_write: h5sclose_f/filespace_id')
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5sclose_f(memspace_id, hdferr)
-  if (hdferr < 0) call IO_error(1,ext_msg='finalize_write: h5sclose_f/memspace_id')
+  if(hdferr < 0) error stop 'HDF5 error'
 
 end subroutine finalize_write
 

src/IO.f90

@@ -367,12 +367,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
 ! file handling errors
     case (100)
       msg = 'could not open file:'
-    case (101)
-      msg = 'write error for file:'
     case (102)
       msg = 'could not read file:'
-    case (106)
-      msg = 'working directory does not exist:'
 
 !--------------------------------------------------------------------------------------------------
 ! file parsing errors
@@ -395,14 +391,10 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
       msg = 'hex lattice structure with invalid c/a ratio'
     case (132)
       msg = 'trans_lattice_structure not possible'
-    case (133)
-      msg = 'transformed hex lattice structure with invalid c/a ratio'
     case (134)
       msg = 'negative lattice parameter'
     case (135)
       msg = 'zero entry on stiffness diagonal'
-    case (136)
-      msg = 'zero entry on stiffness diagonal for transformed phase'
     case (137)
       msg = 'not defined for lattice structure'
     case (138)
@@ -431,8 +423,6 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
 ! material error messages and related messages in mesh
     case (150)
       msg = 'index out of bounds'
-    case (151)
-      msg = 'material has no constituents'
     case (153)
       msg = 'sum of phase fractions differs from 1'
     case (155)
@@ -463,10 +453,6 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
 
 !--------------------------------------------------------------------------------------------------
 ! math errors
-    case (400)
-      msg = 'matrix inversion error'
-    case (401)
-      msg = 'error in Eigenvalue calculation'
     case (402)
       msg = 'invalid orientation specified'
 
@@ -499,10 +485,6 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
 
 !-------------------------------------------------------------------------------------------------
 ! errors related to the grid solver
-    case (809)
-      msg = 'initializing FFTW'
-    case (810)
-      msg = 'FFTW plan creation'
     case (831)
       msg = 'mask consistency violated in grid load case'
     case (832)
@@ -587,45 +569,20 @@ subroutine IO_warning(warning_ID,el,ip,g,ext_msg)
   character(len=pStringLen)     :: formatString
 
   select case (warning_ID)
-    case (1)
-      msg = 'unknown key'
-    case (34)
-      msg = 'invalid restart increment given'
-    case (35)
-      msg = 'could not get $DAMASK_NUM_THREADS'
-    case (40)
-      msg = 'found spectral solver parameter'
     case (42)
       msg = 'parameter has no effect'
-    case (43)
-      msg = 'main diagonal of C66 close to zero'
     case (47)
       msg = 'no valid parameter for FFTW, using FFTW_PATIENT'
-    case (50)
-      msg = 'not all available slip system families are defined'
-    case (51)
-      msg = 'not all available twin system families are defined'
-    case (52)
-      msg = 'not all available parameters are defined'
-    case (53)
-      msg = 'not all available transformation system families are defined'
-    case (101)
-      msg = 'crystallite debugging off'
-    case (201)
-      msg = 'position not found when parsing line'
     case (207)
       msg = 'line truncated'
     case (600)
       msg = 'crystallite responds elastically'
     case (601)
       msg = 'stiffness close to zero'
-    case (650)
-      msg = 'polar decomposition failed'
     case (700)
       msg = 'unknown crystal symmetry'
     case (709)
       msg = 'read only the first document'
- 
     case (850)
       msg = 'max number of cut back exceeded, terminating'
     case default

src/commercialFEM_fileList.f90

@@ -25,7 +25,7 @@
 #include "material.f90"
 #include "lattice.f90"
 #include "constitutive.f90"
-#include "constitutive_plastic.f90"
+#include "constitutive_mech.f90"
 #include "constitutive_plastic_none.f90"
 #include "constitutive_plastic_isotropic.f90"
 #include "constitutive_plastic_phenopowerlaw.f90"

src/constitutive.f90

@@ -19,7 +19,7 @@ module constitutive
   implicit none
   private
 
-  integer(kind(ELASTICITY_undefined_ID)),     dimension(:),   allocatable, protected :: &
+  integer(kind(ELASTICITY_undefined_ID)),     dimension(:),   allocatable :: &                      !ToDo: old intel compiler complains about protected
     phase_elasticity                                                                                !< elasticity of each phase
 
   integer(kind(PLASTICITY_undefined_ID)),     dimension(:),   allocatable :: &                      !ToDo: old intel compiler complains about protected
@@ -52,8 +52,8 @@ module constitutive
 
   interface
 
-    module subroutine plastic_init
-    end subroutine plastic_init
+    module subroutine mech_init
+    end subroutine mech_init
 
     module subroutine damage_init
     end subroutine damage_init
@@ -343,6 +343,25 @@ module constitutive
 
   end interface constitutive_dependentState
 
+  interface constitutive_SandItsTangents
+    
+    module subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip, el)
+      integer, intent(in) :: &
+        ipc, &                                                                                      !< component-ID of integration point
+        ip, &                                                                                       !< integration point
+        el                                                                                          !< element
+      real(pReal),   intent(in),  dimension(3,3) :: &
+        Fe, &                                                                                       !< elastic deformation gradient
+        Fi                                                                                          !< intermediate deformation gradient
+      real(pReal),   intent(out), dimension(3,3) :: &
+        S                                                                                           !< 2nd Piola-Kirchhoff stress tensor
+      real(pReal),   intent(out), dimension(3,3,3,3) :: &
+        dS_dFe, &                                                                                   !< derivative of 2nd P-K stress with respect to elastic deformation gradient
+        dS_dFi                                                                                      !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
+    end subroutine constitutive_hooke_SandItsTangents
+
+  end interface constitutive_SandItsTangents
+
 
   type :: tDebugOptions
     logical :: &
@@ -385,14 +404,10 @@ subroutine constitutive_init
 
   integer :: &
     p, &                                                                                            !< counter in phase loop
-    s, &                                                                                            !< counter in source loop
-    stiffDegradationCtr
+    s                                                                                               !< counter in source loop
   class (tNode), pointer :: &
     debug_constitutive, &
-    phases, &
-    phase, &
-    elastic, &
-    stiffDegradation
+    phases
 
   debug_constitutive => config_debug%get('constitutive', defaultVal=emptyList)
   debugConstitutive%basic      =  debug_constitutive%contains('basic')
@@ -402,52 +417,15 @@ subroutine constitutive_init
   debugConstitutive%ip         =  config_debug%get_asInt('integrationpoint',defaultVal = 1)
   debugConstitutive%grain      =  config_debug%get_asInt('grain',defaultVal = 1)
 
-!-------------------------------------------------------------------------------------------------
-! initialize elasticity (hooke)                         !ToDO: Maybe move to elastic submodule along with function homogenizedC?
-  phases => config_material%get('phase')
-  allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
-  allocate(phase_elasticityInstance(phases%length), source = 0)
-  allocate(phase_NstiffnessDegradations(phases%length),source=0)
-
-  do p = 1, phases%length
-    phase   => phases%get(p)
-    elastic => phase%get('elasticity')
-    if(elastic%get_asString('type') == 'hooke') then
-      phase_elasticity(p) = ELASTICITY_HOOKE_ID
-    else
-      call IO_error(200,ext_msg=elastic%get_asString('type'))
-    endif
-    stiffDegradation => phase%get('stiffness_degradation',defaultVal=emptyList)     ! check for stiffness degradation mechanisms
-    phase_NstiffnessDegradations(p) = stiffDegradation%length
-  enddo
-
-  allocate(phase_stiffnessDegradation(maxval(phase_NstiffnessDegradations),phases%length), &
-                        source=STIFFNESS_DEGRADATION_undefined_ID)
-
-  if(maxVal(phase_NstiffnessDegradations)/=0) then
-    do p = 1, phases%length
-      phase => phases%get(p)
-      stiffDegradation => phase%get('stiffness_degradation',defaultVal=emptyList)
-      do stiffDegradationCtr = 1, stiffDegradation%length
-        if(stiffDegradation%get_asString(stiffDegradationCtr) == 'damage') &
-            phase_stiffnessDegradation(stiffDegradationCtr,p) = STIFFNESS_DEGRADATION_damage_ID
-      enddo
-    enddo
-  endif
-
-  do p = 1, phases%length
-    phase_elasticityInstance(p) = count(phase_elasticity(1:p) == phase_elasticity(p))
-  enddo
-
-
 !--------------------------------------------------------------------------------------------------
 ! initialize constitutive laws
-  call plastic_init
+  call mech_init
   call damage_init
   call thermal_init
 
   print'(/,a)', ' <<<+-  constitutive init  -+>>>'; flush(IO_STDOUT)
 
+  phases => config_material%get('phase') 
   constitutive_source_maxSizeDotState = 0
   PhaseLoop2:do p = 1,phases%length
 !--------------------------------------------------------------------------------------------------
@@ -666,80 +644,6 @@ pure function constitutive_initialFi(ipc, ip, el)
 end function constitutive_initialFi
 
 
-!--------------------------------------------------------------------------------------------------
-!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
-!> the elastic/intermediate deformation gradients depending on the selected elastic law
-!! (so far no case switch because only Hooke is implemented)
-!--------------------------------------------------------------------------------------------------
-subroutine constitutive_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip, el)
-
-  integer, intent(in) :: &
-    ipc, &                                                                                          !< component-ID of integration point
-    ip, &                                                                                           !< integration point
-    el                                                                                              !< element
-  real(pReal),   intent(in),  dimension(3,3) :: &
-    Fe, &                                                                                           !< elastic deformation gradient
-    Fi                                                                                              !< intermediate deformation gradient
-  real(pReal),   intent(out), dimension(3,3) :: &
-    S                                                                                               !< 2nd Piola-Kirchhoff stress tensor
-  real(pReal),   intent(out), dimension(3,3,3,3) :: &
-    dS_dFe, &                                                                                       !< derivative of 2nd P-K stress with respect to elastic deformation gradient
-    dS_dFi                                                                                          !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
-
-  call constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, Fe, Fi, ipc, ip, el)
-
-
-end subroutine constitutive_SandItsTangents
-
-
-!--------------------------------------------------------------------------------------------------
-!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
-!> the elastic and intermediate deformation gradients using Hooke's law
-!--------------------------------------------------------------------------------------------------
-subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
-                                              Fe, Fi, ipc, ip, el)
-
-  integer, intent(in) :: &
-    ipc, &                                                                                          !< component-ID of integration point
-    ip, &                                                                                           !< integration point
-    el                                                                                              !< element
-  real(pReal),   intent(in),  dimension(3,3) :: &
-    Fe, &                                                                                           !< elastic deformation gradient
-    Fi                                                                                              !< intermediate deformation gradient
-  real(pReal),   intent(out), dimension(3,3) :: &
-    S                                                                                               !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
-  real(pReal),   intent(out), dimension(3,3,3,3) :: &
-    dS_dFe, &                                                                                       !< derivative of 2nd P-K stress with respect to elastic deformation gradient
-    dS_dFi                                                                                          !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
-  real(pReal), dimension(3,3) :: E
-  real(pReal), dimension(3,3,3,3) :: C
-  integer :: &
-    ho, &                                                                                           !< homogenization
-    d                                                                                               !< counter in degradation loop
-  integer :: &
-    i, j
-
-  ho = material_homogenizationAt(el)
-  C = math_66toSym3333(constitutive_homogenizedC(ipc,ip,el))
-
-  DegradationLoop: do d = 1, phase_NstiffnessDegradations(material_phaseAt(ipc,el))
-    degradationType: select case(phase_stiffnessDegradation(d,material_phaseAt(ipc,el)))
-      case (STIFFNESS_DEGRADATION_damage_ID) degradationType
-        C = C * damage(ho)%p(damageMapping(ho)%p(ip,el))**2
-    end select degradationType
-  enddo DegradationLoop
-
-  E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3)                                                  !< Green-Lagrange strain in unloaded configuration
-  S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi))                                        !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
-
-  do i =1, 3;do j=1,3
-    dS_dFe(i,j,1:3,1:3) = matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi)))                !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
-    dS_dFi(i,j,1:3,1:3) = 2.0_pReal*matmul(matmul(E,Fi),C(i,j,1:3,1:3))                             !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
-  enddo; enddo
-
-end subroutine constitutive_hooke_SandItsTangents
-
-
 !--------------------------------------------------------------------------------------------------
 !> @brief contains the constitutive equation for calculating the rate of change of microstructure
 !--------------------------------------------------------------------------------------------------

src/constitutive_mech.f90

@@ -1,7 +1,7 @@
 !----------------------------------------------------------------------------------------------------
 !> @brief internal microstructure state for all plasticity constitutive models
 !----------------------------------------------------------------------------------------------------
-submodule(constitutive) constitutive_plastic
+submodule(constitutive) constitutive_mech
 
   interface
 
@@ -191,17 +191,60 @@ contains
 
 
 !--------------------------------------------------------------------------------------------------
-!> @brief Initialize constitutive models for plasticity
+!> @brief Initialize mechanical field related constitutive models
+!> @details Initialize elasticity, plasticity and stiffness degradation models.
 !--------------------------------------------------------------------------------------------------
-module subroutine plastic_init
+module subroutine mech_init
 
-  integer :: p
-  class(tNode), pointer :: phases
+  integer :: &
+    p, &
+    stiffDegradationCtr
+  class(tNode), pointer :: &
+    phases, &
+    phase, &
+    mech, &
+    elastic, &
+    stiffDegradation
 
-  print'(/,a)', ' <<<+-  constitutive_plastic init  -+>>>'
+  print'(/,a)', ' <<<+-  constitutive_mech init  -+>>>'
 
+!-------------------------------------------------------------------------------------------------
+! initialize elasticity (hooke)                         !ToDO: Maybe move to elastic submodule along with function homogenizedC?
   phases => config_material%get('phase')
+  allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
+  allocate(phase_elasticityInstance(phases%length), source = 0)
+  allocate(phase_NstiffnessDegradations(phases%length),source=0)
 
+  do p = 1, phases%length
+    phase   => phases%get(p)
+    mech    => phase%get('mech')
+    elastic => mech%get('elasticity')
+    if(elastic%get_asString('type') == 'hooke') then
+      phase_elasticity(p) = ELASTICITY_HOOKE_ID
+    else
+      call IO_error(200,ext_msg=elastic%get_asString('type'))
+    endif
+    stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList)                      ! check for stiffness degradation mechanisms
+    phase_NstiffnessDegradations(p) = stiffDegradation%length
+  enddo
+
+  allocate(phase_stiffnessDegradation(maxval(phase_NstiffnessDegradations),phases%length), &
+                        source=STIFFNESS_DEGRADATION_undefined_ID)
+
+  if(maxVal(phase_NstiffnessDegradations)/=0) then
+    do p = 1, phases%length
+      phase => phases%get(p)
+      mech    => phase%get('mech')
+      stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList)
+      do stiffDegradationCtr = 1, stiffDegradation%length
+        if(stiffDegradation%get_asString(stiffDegradationCtr) == 'damage') &
+            phase_stiffnessDegradation(stiffDegradationCtr,p) = STIFFNESS_DEGRADATION_damage_ID
+      enddo
+    enddo
+  endif
+
+
+! initialize plasticity
   allocate(plasticState(phases%length))
   allocate(phase_plasticity(phases%length),source = PLASTICITY_undefined_ID)
   allocate(phase_plasticityInstance(phases%length),source = 0)
@@ -216,11 +259,11 @@ module subroutine plastic_init
   where(plastic_nonlocal_init())          phase_plasticity = PLASTICITY_NONLOCAL_ID
 
   do p = 1, phases%length
+    phase_elasticityInstance(p) = count(phase_elasticity(1:p) == phase_elasticity(p))
     phase_plasticityInstance(p) = count(phase_plasticity(1:p) == phase_plasticity(p))
   enddo
 
-
-end subroutine plastic_init
+end subroutine mech_init
 
 
 !--------------------------------------------------------------------------------------------------
@@ -234,6 +277,7 @@ module function plastic_active(plastic_label)  result(active_plastic)
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl
   integer :: p
 
@@ -241,13 +285,62 @@ module function plastic_active(plastic_label)  result(active_plastic)
   allocate(active_plastic(phases%length), source = .false. )
   do p = 1, phases%length
     phase => phases%get(p)
-    pl => phase%get('plasticity')
+    mech  => phase%get('mech')
+    pl    => mech%get('plasticity')
     if(pl%get_asString('type') == plastic_label) active_plastic(p) = .true.
   enddo
 
 end function plastic_active
 
 
+!--------------------------------------------------------------------------------------------------
+!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
+!> the elastic and intermediate deformation gradients using Hooke's law
+!--------------------------------------------------------------------------------------------------
+module subroutine constitutive_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
+                                              Fe, Fi, ipc, ip, el)
+
+  integer, intent(in) :: &
+    ipc, &                                                                                          !< component-ID of integration point
+    ip, &                                                                                           !< integration point
+    el                                                                                              !< element
+  real(pReal),   intent(in),  dimension(3,3) :: &
+    Fe, &                                                                                           !< elastic deformation gradient
+    Fi                                                                                              !< intermediate deformation gradient
+  real(pReal),   intent(out), dimension(3,3) :: &
+    S                                                                                               !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
+  real(pReal),   intent(out), dimension(3,3,3,3) :: &
+    dS_dFe, &                                                                                       !< derivative of 2nd P-K stress with respect to elastic deformation gradient
+    dS_dFi                                                                                          !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
+  real(pReal), dimension(3,3) :: E
+  real(pReal), dimension(3,3,3,3) :: C
+  integer :: &
+    ho, &                                                                                           !< homogenization
+    d                                                                                               !< counter in degradation loop
+  integer :: &
+    i, j
+
+  ho = material_homogenizationAt(el)
+  C = math_66toSym3333(constitutive_homogenizedC(ipc,ip,el))
+
+  DegradationLoop: do d = 1, phase_NstiffnessDegradations(material_phaseAt(ipc,el))
+    degradationType: select case(phase_stiffnessDegradation(d,material_phaseAt(ipc,el)))
+      case (STIFFNESS_DEGRADATION_damage_ID) degradationType
+        C = C * damage(ho)%p(damageMapping(ho)%p(ip,el))**2
+    end select degradationType
+  enddo DegradationLoop
+
+  E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3)                                                  !< Green-Lagrange strain in unloaded configuration
+  S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi))                                        !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
+
+  do i =1, 3;do j=1,3
+    dS_dFe(i,j,1:3,1:3) = matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi)))                !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
+    dS_dFi(i,j,1:3,1:3) = 2.0_pReal*matmul(matmul(E,Fi),C(i,j,1:3,1:3))                             !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
+  enddo; enddo
+
+end subroutine constitutive_hooke_SandItsTangents
+
+
 !--------------------------------------------------------------------------------------------------
 !> @brief calls microstructure function of the different plasticity constitutive models
 !--------------------------------------------------------------------------------------------------
@@ -395,6 +488,5 @@ module subroutine plastic_results
 
 end subroutine plastic_results
 
-
-end submodule constitutive_plastic
+end submodule constitutive_mech
 

src/constitutive_plastic_disloTungsten.f90

@@ -5,7 +5,7 @@
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief crystal plasticity model for bcc metals, especially Tungsten
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive:constitutive_plastic) plastic_disloTungsten
+submodule(constitutive:constitutive_mech) plastic_disloTungsten
 
   real(pReal), parameter :: &
     kB = 1.38e-23_pReal                                                                             !< Boltzmann constant in J/Kelvin
@@ -94,6 +94,7 @@ module function plastic_disloTungsten_init() result(myPlasticity)
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl
 
   print'(/,a)', ' <<<+-  plastic_dislotungsten init  -+>>>'
@@ -115,14 +116,14 @@ module function plastic_disloTungsten_init() result(myPlasticity)
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
-
+    mech  => phase%get('mech')
     if(.not. myPlasticity(p)) cycle
     i = i + 1
     associate(prm => param(i), &
               dot => dotState(i), &
               stt => state(i), &
               dst => dependentState(i))
-    pl  => phase%get('plasticity')
+    pl  => mech%get('plasticity')
 
 #if defined (__GFORTRAN__)
     prm%output = output_asStrings(pl)

src/constitutive_plastic_dislotwin.f90

@@ -7,7 +7,7 @@
 !> @brief material subroutine incoprorating dislocation and twinning physics
 !> @details to be done
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive:constitutive_plastic) plastic_dislotwin
+submodule(constitutive:constitutive_mech) plastic_dislotwin
 
   real(pReal), parameter :: &
     kB = 1.38e-23_pReal                                                                             !< Boltzmann constant in J/Kelvin
@@ -141,6 +141,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl
 
   print'(/,a)', ' <<<+-  plastic_dislotwin init  -+>>>'
@@ -168,14 +169,14 @@ module function plastic_dislotwin_init() result(myPlasticity)
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
-
+    mech  => phase%get('mech')
     if(.not. myPlasticity(p)) cycle
     i = i + 1
     associate(prm => param(i), &
               dot => dotState(i), &
               stt => state(i), &
               dst => dependentState(i))
-    pl  => phase%get('plasticity')
+    pl  => mech%get('plasticity')
 
 #if defined (__GFORTRAN__)
     prm%output = output_asStrings(pl)

src/constitutive_plastic_isotropic.f90

@@ -7,7 +7,7 @@
 !! resolving the stress on the slip systems. Will give the response of phenopowerlaw for an
 !! untextured polycrystal
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive:constitutive_plastic) plastic_isotropic
+submodule(constitutive:constitutive_mech) plastic_isotropic
 
   type :: tParameters
     real(pReal) :: &
@@ -65,6 +65,7 @@ module function plastic_isotropic_init() result(myPlasticity)
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl
 
   print'(/,a)', ' <<<+-  plastic_isotropic init  -+>>>'
@@ -85,13 +86,13 @@ module function plastic_isotropic_init() result(myPlasticity)
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
-
+    mech  => phase%get('mech')
     if(.not. myPlasticity(p)) cycle
     i = i + 1
     associate(prm => param(i), &
               dot => dotState(i), &
               stt => state(i))
-    pl  => phase%get('plasticity')
+    pl  => mech%get('plasticity')
 
 
 #if defined (__GFORTRAN__)

src/constitutive_plastic_kinehardening.f90

@@ -5,7 +5,7 @@
 !> @brief  Phenomenological crystal plasticity using a power law formulation for the shear rates
 !! and a Voce-type kinematic hardening rule
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive:constitutive_plastic) plastic_kinehardening
+submodule(constitutive:constitutive_mech) plastic_kinehardening
 
   type :: tParameters
     real(pReal) :: &
@@ -77,6 +77,7 @@ module function plastic_kinehardening_init() result(myPlasticity)
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl
 
   print'(/,a)', ' <<<+-  plastic_kinehardening init  -+>>>'
@@ -95,14 +96,14 @@ module function plastic_kinehardening_init() result(myPlasticity)
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
-
+    mech  => phase%get('mech')
     if(.not. myPlasticity(p)) cycle
     i = i + 1
     associate(prm => param(i), &
               dot => dotState(i), &
               dlt => deltaState(i), &
               stt => state(i))
-    pl  => phase%get('plasticity')
+    pl  => mech%get('plasticity')
 
 #if defined (__GFORTRAN__)
     prm%output = output_asStrings(pl)

src/constitutive_plastic_none.f90

@@ -4,7 +4,7 @@
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief Dummy plasticity for purely elastic material
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive:constitutive_plastic) plastic_none
+submodule(constitutive:constitutive_mech) plastic_none
 
 contains
 
@@ -22,6 +22,7 @@ module function plastic_none_init() result(myPlasticity)
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl
 
   print'(/,a)', ' <<<+-  plastic_none init  -+>>>'
@@ -30,7 +31,8 @@ module function plastic_none_init() result(myPlasticity)
   allocate(myPlasticity(phases%length), source = .false.)
   do p = 1, phases%length
     phase => phases%get(p)
-    pl => phase%get('plasticity')
+    mech  => phase%get('mech')
+    pl    => mech%get ('plasticity')
     if(pl%get_asString('type') == 'none') myPlasticity(p) = .true.
   enddo
 

src/constitutive_plastic_nonlocal.f90

@@ -4,7 +4,7 @@
 !> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief material subroutine for plasticity including dislocation flux
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive:constitutive_plastic) plastic_nonlocal
+submodule(constitutive:constitutive_mech) plastic_nonlocal
   use geometry_plastic_nonlocal, only: &
     nIPneighbors    => geometry_plastic_nonlocal_nIPneighbors, &
     IPneighborhood  => geometry_plastic_nonlocal_IPneighborhood, &
@@ -183,6 +183,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl
 
   print'(/,a)', ' <<<+-  plastic_nonlocal init  -+>>>'
@@ -212,7 +213,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
-
+    mech  => phase%get('mech')
     if(.not. myPlasticity(p)) cycle
     i = i + 1
     associate(prm => param(i), &
@@ -221,7 +222,7 @@ module function plastic_nonlocal_init() result(myPlasticity)
               st0 => state0(i), &
               del => deltaState(i), &
               dst => microstructure(i))
-    pl  => phase%get('plasticity')
+    pl  => mech%get('plasticity')
 
     phase_localPlasticity(p)    = .not. pl%contains('nonlocal')
 

src/constitutive_plastic_phenopowerlaw.f90

@@ -4,7 +4,7 @@
 !> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
 !> @brief  phenomenological crystal plasticity formulation using a powerlaw fitting
 !--------------------------------------------------------------------------------------------------
-submodule(constitutive:constitutive_plastic) plastic_phenopowerlaw
+submodule(constitutive:constitutive_mech) plastic_phenopowerlaw
 
   type :: tParameters
     real(pReal) :: &
@@ -86,6 +86,7 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl
 
   print'(/,a)', ' <<<+-  plastic_phenopowerlaw init  -+>>>'
@@ -103,13 +104,13 @@ module function plastic_phenopowerlaw_init() result(myPlasticity)
   i = 0
   do p = 1, phases%length
     phase => phases%get(p)
-
+    mech  => phase%get('mech')
     if(.not. myPlasticity(p)) cycle
     i = i + 1
     associate(prm => param(i), &
               dot => dotState(i), &
               stt => state(i))
-    pl  => phase%get('plasticity')
+    pl  => mech%get('plasticity')
 
 !--------------------------------------------------------------------------------------------------
 ! slip related parameters

src/crystallite.f90

@@ -150,7 +150,7 @@ subroutine crystallite_init
     debug_crystallite, &                                                                            ! pointer to debug options for crystallite
     phases, &
     phase, &
-    generic_param
+    mech
 
   print'(/,a)', ' <<<+-  crystallite init  -+>>>'
 
@@ -240,11 +240,11 @@ subroutine crystallite_init
   allocate(output_constituent(phases%length))
   do c = 1, phases%length
     phase => phases%get(c)
-    generic_param  => phase%get('generic',defaultVal = emptyDict)
+    mech  => phase%get('mech',defaultVal = emptyDict)
 #if defined(__GFORTRAN__)
-    output_constituent(c)%label  = output_asStrings(generic_param)
+    output_constituent(c)%label  = output_asStrings(mech)
 #else
-    output_constituent(c)%label  = generic_param%get_asStrings('output',defaultVal=emptyStringArray)
+    output_constituent(c)%label  = mech%get_asStrings('output',defaultVal=emptyStringArray)
 #endif
   enddo
 
@@ -736,7 +736,7 @@ subroutine crystallite_results
   integer :: p,o
   real(pReal),    allocatable, dimension(:,:,:) :: selected_tensors
   type(rotation), allocatable, dimension(:)     :: selected_rotations
-  character(len=pStringLen)                     :: group,structureLabel
+  character(len=:), allocatable                 :: group,structureLabel
 
   do p=1,size(material_name_phase)
     group = trim('current/constituent')//'/'//trim(material_name_phase(p))//'/generic'

src/grid/discretization_grid.f90

@@ -84,6 +84,8 @@ subroutine discretization_grid_init(restart)
                                    PETSC_COMM_WORLD, &
                                    z, &                                                             ! domain grid size along z
                                    z_offset)                                                        ! domain grid offset along z
+  if(z==0_C_INTPTR_T) call IO_error(894, ext_msg='Cannot distribute MPI processes')
+
   grid3       = int(z)
   grid3Offset = int(z_offset)
   size3       = geomSize(3)*real(grid3,pReal)      /real(grid(3),pReal)

src/grid/grid_damage_spectral.f90

@@ -95,10 +95,10 @@ subroutine grid_damage_spectral_init
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
- call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf &
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf &
                                &-damage_snes_ksp_ew -damage_ksp_type fgmres',ierr)
  CHKERRQ(ierr)
- call PETScOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
  CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------

src/grid/grid_mech_FEM.f90

@@ -13,6 +13,7 @@ module grid_mech_FEM
   use prec
   use parallelization
   use DAMASK_interface
+  use IO
   use HDF5_utilities
   use math
   use spectral_utilities
@@ -141,10 +142,10 @@ subroutine grid_mech_FEM_init
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type newtonls -mech_ksp_type fgmres &
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type newtonls -mech_ksp_type fgmres &
                                 &-mech_ksp_max_it 25 -mech_pc_type ml -mech_mg_levels_ksp_type chebyshev',ierr)
   CHKERRQ(ierr)
-  call PETScOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
   CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------

src/grid/grid_mech_spectral_basic.f90

@@ -13,6 +13,7 @@ module grid_mech_spectral_basic
   use prec
   use parallelization
   use DAMASK_interface
+  use IO
   use HDF5_utilities
   use math
   use spectral_utilities
@@ -140,9 +141,9 @@ subroutine grid_mech_spectral_basic_init
    
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)
   CHKERRQ(ierr)
-  call PETScOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
   CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------

src/grid/grid_mech_spectral_polarisation.f90

@@ -13,6 +13,7 @@ module grid_mech_spectral_polarisation
   use prec
   use parallelization
   use DAMASK_interface
+  use IO
   use HDF5_utilities
   use math
   use spectral_utilities
@@ -158,9 +159,9 @@ subroutine grid_mech_spectral_polarisation_init
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
-  call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mech_snes_type ngmres',ierr)
   CHKERRQ(ierr)
-  call PETScOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
   CHKERRQ(ierr)
 
 !--------------------------------------------------------------------------------------------------

src/grid/grid_thermal_spectral.f90

@@ -89,9 +89,9 @@ subroutine grid_thermal_spectral_init
 
 !--------------------------------------------------------------------------------------------------
 ! set default and user defined options for PETSc
- call PETScOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type ngmres',ierr)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type ngmres',ierr)
  CHKERRQ(ierr)
- call PETScOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
+ call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
  CHKERRQ(ierr)
  
 !--------------------------------------------------------------------------------------------------

src/grid/spectral_utilities.f90

@@ -214,11 +214,11 @@ subroutine spectral_utilities_init
 
   num_grid => config_numerics%get('grid',defaultVal=emptyDict)
 
-  call PETScOptionsClear(PETSC_NULL_OPTIONS,ierr)
+  call PetscOptionsClear(PETSC_NULL_OPTIONS,ierr)
   CHKERRQ(ierr)
-  if(debugPETSc) call PETScOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
+  if(debugPETSc) call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(PETSCDEBUG),ierr)
   CHKERRQ(ierr)
-  call PETScOptionsInsertString(PETSC_NULL_OPTIONS,&
+  call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
                                 num_grid%get_asString('petsc_options',defaultVal=''),ierr)
   CHKERRQ(ierr)
 
@@ -313,12 +313,12 @@ subroutine spectral_utilities_init
                                         tensorSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
                                                        tensorField_real, tensorField_fourier, &     ! input data, output data
                                                                PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
-  if (.not. C_ASSOCIATED(planTensorForth)) call IO_error(810, ext_msg='planTensorForth')
+  if (.not. C_ASSOCIATED(planTensorForth)) error stop 'FFTW error'
   planTensorBack  = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], &          ! dimension, logical length in each dimension in reversed order
                                        tensorSize,  FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
                                                         tensorField_fourier,tensorField_real, &     ! input data, output data
                                                                PETSC_COMM_WORLD, FFTW_planner_flag) ! all processors, planer precision
-  if (.not. C_ASSOCIATED(planTensorBack)) call IO_error(810, ext_msg='planTensorBack')
+  if (.not. C_ASSOCIATED(planTensorBack)) error stop 'FFTW error'
 
 !--------------------------------------------------------------------------------------------------
 ! vector MPI fftw plans
@@ -326,12 +326,12 @@ subroutine spectral_utilities_init
                                            vecSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK,&! no. of transforms, default iblock and oblock
                                                        vectorField_real, vectorField_fourier, &     ! input data, output data
                                                                PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
-  if (.not. C_ASSOCIATED(planVectorForth)) call IO_error(810, ext_msg='planVectorForth')
+  if (.not. C_ASSOCIATED(planVectorForth)) error stop 'FFTW error'
   planVectorBack  = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)],  &         ! dimension, logical length in each dimension in reversed order
                                          vecSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, & ! no. of transforms, default iblock and oblock
                                                       vectorField_fourier,vectorField_real, &       ! input data, output data
                                                                PETSC_COMM_WORLD, FFTW_planner_flag) ! all processors, planer precision
-  if (.not. C_ASSOCIATED(planVectorBack)) call IO_error(810, ext_msg='planVectorBack')
+  if (.not. C_ASSOCIATED(planVectorBack)) error stop 'FFTW error'
 
 !--------------------------------------------------------------------------------------------------
 ! scalar MPI fftw plans
@@ -339,12 +339,12 @@ subroutine spectral_utilities_init
                                        scalarSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
                                                        scalarField_real, scalarField_fourier, &     ! input data, output data
                                                                PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
-  if (.not. C_ASSOCIATED(planScalarForth)) call IO_error(810, ext_msg='planScalarForth')
+  if (.not. C_ASSOCIATED(planScalarForth)) error stop 'FFTW error'
   planScalarBack  = fftw_mpi_plan_many_dft_c2r(3, [gridFFTW(3),gridFFTW(2),gridFFTW(1)], &          ! dimension, logical length in each dimension in reversed order, no. of transforms
                                        scalarSize, FFTW_MPI_DEFAULT_BLOCK, FFTW_MPI_DEFAULT_BLOCK, &! no. of transforms, default iblock and oblock
                                                        scalarField_fourier,scalarField_real, &      ! input data, output data
                                                                PETSC_COMM_WORLD, FFTW_planner_flag) ! use all processors, planer precision
-  if (.not. C_ASSOCIATED(planScalarBack)) call IO_error(810, ext_msg='planScalarBack')
+  if (.not. C_ASSOCIATED(planScalarBack)) error stop 'FFTW error'
 
 !--------------------------------------------------------------------------------------------------
 ! calculation of discrete angular frequencies, ordered as in FFTW (wrap around)
@@ -603,10 +603,9 @@ real(pReal) function utilities_divergenceRMS()
   enddo; enddo
   if(grid(1) == 1) utilities_divergenceRMS = utilities_divergenceRMS * 0.5_pReal                    ! counted twice in case of grid(1) == 1
   call MPI_Allreduce(MPI_IN_PLACE,utilities_divergenceRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
-  if(ierr /=0) call IO_error(894, ext_msg='utilities_divergenceRMS')
+  if(ierr /=0) error stop 'MPI error'
   utilities_divergenceRMS = sqrt(utilities_divergenceRMS) * wgt                                     ! RMS in real space calculated with Parsevals theorem from Fourier space
 
-
 end function utilities_divergenceRMS
 
 
@@ -664,7 +663,7 @@ real(pReal) function utilities_curlRMS()
   enddo; enddo
 
   call MPI_Allreduce(MPI_IN_PLACE,utilities_curlRMS,1,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
-  if(ierr /=0) call IO_error(894, ext_msg='utilities_curlRMS')
+  if(ierr /=0) error stop 'MPI error'
   utilities_curlRMS = sqrt(utilities_curlRMS) * wgt
   if(grid(1) == 1) utilities_curlRMS = utilities_curlRMS * 0.5_pReal                                ! counted twice in case of grid(1) == 1
 
@@ -713,7 +712,6 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
     allocate(s_reduced,mold = c_reduced)
     call math_invert(s_reduced, errmatinv, c_reduced)                                               ! invert reduced stiffness
     if (any(IEEE_is_NaN(s_reduced))) errmatinv = .true.
-    if (errmatinv) call IO_error(error_ID=400,ext_msg='utilities_maskedCompliance')
 
 !--------------------------------------------------------------------------------------------------
 ! check if inversion was successful
@@ -725,7 +723,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
       write(IO_STDOUT,trim(formatString),advance='no') ' C * S (load) ', &
                                                              transpose(matmul(c_reduced,s_reduced))
       write(IO_STDOUT,trim(formatString),advance='no') ' S (load) ', transpose(s_reduced)
-      if(errmatinv) call IO_error(error_ID=400,ext_msg='utilities_maskedCompliance')
+      if(errmatinv) error stop 'matrix inversion error'
     endif
     temp99_real = reshape(unpack(reshape(s_reduced,[size_reduced**2]),reshape(mask,[81]),0.0_pReal),[9,9])
   else
@@ -857,20 +855,21 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
 
   valueAndRank = [dPdF_norm_max,real(worldrank,pReal)]
   call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MAXLOC, PETSC_COMM_WORLD, ierr)
-  if (ierr /= 0) call IO_error(894, ext_msg='MPI_Allreduce max')
+  if (ierr /= 0) error stop 'MPI error'
   call MPI_Bcast(dPdF_max,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr)
-  if (ierr /= 0) call IO_error(894, ext_msg='MPI_Bcast max')
+  if (ierr /= 0) error stop 'MPI error'
 
   valueAndRank = [dPdF_norm_min,real(worldrank,pReal)]
   call MPI_Allreduce(MPI_IN_PLACE,valueAndRank,1, MPI_2DOUBLE_PRECISION, MPI_MINLOC, PETSC_COMM_WORLD, ierr)
-  if (ierr /= 0) call IO_error(894, ext_msg='MPI_Allreduce min')
+  if (ierr /= 0) error stop 'MPI error'
   call MPI_Bcast(dPdF_min,81,MPI_DOUBLE,int(valueAndRank(2)),PETSC_COMM_WORLD, ierr)
-  if (ierr /= 0) call IO_error(894, ext_msg='MPI_Bcast min')
+  if (ierr /= 0) error stop 'MPI error'
 
   C_minmaxAvg = 0.5_pReal*(dPdF_max + dPdF_min)
 
   C_volAvg = sum(sum(homogenization_dPdF,dim=6),dim=5)
   call MPI_Allreduce(MPI_IN_PLACE,C_volAvg,81,MPI_DOUBLE,MPI_SUM,PETSC_COMM_WORLD,ierr)
+  if (ierr /= 0) error stop 'MPI error'
   C_volAvg = C_volAvg * wgt
 
 
@@ -1035,7 +1034,7 @@ subroutine utilities_updateCoords(F)
  ! average F
   if (grid3Offset == 0) Favg = real(tensorField_fourier(1:3,1:3,1,1,1),pReal)*wgt
   call MPI_Bcast(Favg,9,MPI_DOUBLE,0,PETSC_COMM_WORLD,ierr)
-  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Bcast')
+  if(ierr /=0) error stop 'MPI error'
 
  !--------------------------------------------------------------------------------------------------
  ! pad cell center fluctuations along z-direction (needed when running MPI simulation)
@@ -1046,19 +1045,19 @@ subroutine utilities_updateCoords(F)
 
   ! send bottom layer to process below
   call MPI_Isend(IPfluct_padded(:,:,:,2),      c,MPI_DOUBLE,rank_b,0,PETSC_COMM_WORLD,r,ierr)
-  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Isend')
+  if(ierr /=0) error stop 'MPI error'
   call MPI_Irecv(IPfluct_padded(:,:,:,grid3+2),c,MPI_DOUBLE,rank_t,0,PETSC_COMM_WORLD,r,ierr)
-  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Irecv')
+  if(ierr /=0) error stop 'MPI error'
   call MPI_Wait(r,s,ierr)
-  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Wait')
+  if(ierr /=0) error stop 'MPI error'
 
   ! send top layer to process above
   call MPI_Isend(IPfluct_padded(:,:,:,grid3+1),c,MPI_DOUBLE,rank_t,0,PETSC_COMM_WORLD,r,ierr)
-  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Isend')
+  if(ierr /=0) error stop 'MPI error'
   call MPI_Irecv(IPfluct_padded(:,:,:,1),      c,MPI_DOUBLE,rank_b,0,PETSC_COMM_WORLD,r,ierr)
-  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Irecv')
+  if(ierr /=0) error stop 'MPI error'
   call MPI_Wait(r,s,ierr)
-  if(ierr /=0) call IO_error(894, ext_msg='update_IPcoords/MPI_Wait')
+  if(ierr /=0) error stop 'MPI error'
 
  !--------------------------------------------------------------------------------------------------
  ! calculate nodal displacements

src/homogenization.f90

@@ -529,7 +529,7 @@ subroutine homogenization_results
     material_homogenization_type => homogenization_type
 
   integer :: p
-  character(len=pStringLen) :: group_base,group
+  character(len=:), allocatable :: group_base,group
 
   !real(pReal), dimension(:,:,:), allocatable :: temp
 

src/kinematics_cleavage_opening.f90

@@ -41,7 +41,6 @@ module function kinematics_cleavage_opening_init(kinematics_length) result(myKin
   class(tNode), pointer :: &
     phases, &
     phase, &
-    pl, &
     kinematics, &
     kinematic_type 
        
@@ -58,8 +57,7 @@ module function kinematics_cleavage_opening_init(kinematics_length) result(myKin
 
   do p = 1, phases%length
     if(any(myKinematics(:,p))) kinematics_cleavage_opening_instance(p) = count(myKinematics(:,1:p))
-    phase => phases%get(p) 
-    pl => phase%get('plasticity')
+    phase => phases%get(p)
     if(count(myKinematics(:,p)) == 0) cycle
     kinematics => phase%get('kinematics')
     do k = 1, kinematics%length

src/kinematics_slipplane_opening.f90

@@ -44,6 +44,7 @@ module function kinematics_slipplane_opening_init(kinematics_length) result(myKi
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl, &
     kinematics, &
     kinematic_type 
@@ -61,8 +62,9 @@ module function kinematics_slipplane_opening_init(kinematics_length) result(myKi
 
   do p = 1, phases%length
     if(any(myKinematics(:,p))) kinematics_slipplane_opening_instance(p) = count(myKinematics(:,1:p))
-    phase => phases%get(p) 
-    pl => phase%get('plasticity')
+    phase => phases%get(p)
+    mech  => phase%get('mech')
+    pl    => mech%get('plasticity')
     if(count(myKinematics(:,p)) == 0) cycle
     kinematics => phase%get('kinematics')
     do k = 1, kinematics%length

src/kinematics_thermal_expansion.f90

@@ -34,7 +34,6 @@ module function kinematics_thermal_expansion_init(kinematics_length) result(myKi
   class(tNode), pointer :: &
     phases, &
     phase, &
-    pl, &
     kinematics, &
     kinematic_type 
  
@@ -52,7 +51,6 @@ module function kinematics_thermal_expansion_init(kinematics_length) result(myKi
   do p = 1, phases%length
     if(any(myKinematics(:,p))) kinematics_thermal_expansion_instance(p) = count(myKinematics(:,1:p))
     phase => phases%get(p) 
-    pl => phase%get('plasticity')
     if(count(myKinematics(:,p)) == 0) cycle
     kinematics => phase%get('kinematics')
     do k = 1, kinematics%length

src/lattice.f90

@@ -455,6 +455,7 @@ subroutine lattice_init
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     elasticity
  
   print'(/,a)', ' <<<+-  lattice init  -+>>>'; flush(IO_STDOUT)
@@ -475,7 +476,8 @@ subroutine lattice_init
 
   do p = 1, phases%length
     phase => phases%get(p)
-    elasticity => phase%get('elasticity')
+    mech  => phase%get('mech')
+    elasticity => mech%get('elasticity')
     lattice_C66(1,1,p) = elasticity%get_asFloat('C_11')
     lattice_C66(1,2,p) = elasticity%get_asFloat('C_12')
 
@@ -586,9 +588,6 @@ function lattice_characteristicShear_Twin(Ntwin,structure,CoverA) result(charact
       4  &
       ],[HEX_NTWIN])                                                                                ! indicator to formulas below
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_characteristicShear_Twin: '//trim(structure))
-
   a = 0
   myFamilies: do f = 1,size(Ntwin,1)
     mySystems: do s = 1,Ntwin(f)
@@ -634,9 +633,6 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
   type(rotation)                        :: R
   integer                               :: i
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_C66_twin: '//trim(structure))
-
   select case(structure)
     case('fcc')
       coordinateSystem = buildCoordinateSystem(Ntwin,FCC_NSLIPSYSTEM,FCC_SYSTEMTWIN,&
@@ -964,9 +960,6 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,structure) resul
   ],shape(BCT_INTERACTIONSLIPSLIP))
 
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_interaction_SlipBySlip: '//trim(structure))
-
   select case(structure)
     case('fcc')
       interactionTypes = FCC_INTERACTIONSLIPSLIP
@@ -1068,9 +1061,6 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,structure) resul
       20,20,20,20,20,20,  19,19,19,19,19,19,  18,18,18,18,18,18,  17,17,17,17,17,16  &
       ],shape(HEX_INTERACTIONTWINTWIN))                                                             !< Twin-twin interaction types for hex
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_interaction_TwinByTwin: '//trim(structure))
-
   select case(structure)
     case('fcc')
       interactionTypes = FCC_INTERACTIONTWINTWIN
@@ -1120,9 +1110,6 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,structure) re
       2,2,2,2,2,2,2,2,2,1,1,1  &
       ],shape(FCC_INTERACTIONTRANSTRANS))                                                           !< Trans-trans interaction types for fcc
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_interaction_TransByTrans: '//trim(structure))
-
   if(structure == 'fcc') then
     interactionTypes = FCC_INTERACTIONTRANSTRANS
     NtransMax        = FCC_NTRANSSYSTEM
@@ -1250,9 +1237,6 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,structure)
      !
       ],shape(HEX_INTERACTIONSLIPTWIN))                                                             !< Slip-twin interaction types for hex
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(structure))
-
   select case(structure)
     case('fcc')
       interactionTypes = FCC_INTERACTIONSLIPTWIN
@@ -1314,9 +1298,6 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,structur
       4,4,4,4,4,4,4,4,4,4,4,4  &
       ],shape(FCC_INTERACTIONSLIPTRANS))                                                            !< Slip-trans interaction types for fcc
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(structure))
-
   select case(structure)
     case('fcc')
       interactionTypes = FCC_INTERACTIONSLIPTRANS
@@ -1384,9 +1365,6 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,structure)
        4, 4, 4,   8, 8, 8,  12,12,12,  16,16,16,16,16,16,  20,20,20,20,20,20,20,20,20,20,20,20,  24,24,24,24,24,24  &
       ],shape(HEX_INTERACTIONTWINSLIP))                                                             !< Twin-slip interaction types for hex
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(structure))
-
   select case(structure)
     case('fcc')
       interactionTypes = FCC_INTERACTIONTWINSLIP
@@ -1425,9 +1403,6 @@ function lattice_SchmidMatrix_slip(Nslip,structure,cOverA) result(SchmidMatrix)
   integer,     dimension(:),             allocatable :: NslipMax
   integer                                            :: i
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(structure))
-
   select case(structure)
     case('fcc')
       NslipMax    = FCC_NSLIPSYSTEM
@@ -1478,9 +1453,6 @@ function lattice_SchmidMatrix_twin(Ntwin,structure,cOverA) result(SchmidMatrix)
   integer,     dimension(:),             allocatable :: NtwinMax
   integer                                            :: i
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(structure))
-
   select case(structure)
     case('fcc')
       NtwinMax    = FCC_NTWINSYSTEM
@@ -1558,9 +1530,6 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,structure,cOverA) result(Schmid
   integer,     dimension(:),                 allocatable :: NcleavageMax
   integer                                                :: i
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(structure))
-
   select case(structure)
     case('ort')
       NcleavageMax    = ORT_NCLEAVAGESYSTEM
@@ -1660,9 +1629,6 @@ function lattice_labels_slip(Nslip,structure) result(labels)
   real(pReal),      dimension(:,:), allocatable :: slipSystems
   integer,          dimension(:),   allocatable :: NslipMax
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_labels_slip: '//trim(structure))
-
   select case(structure)
     case('fcc')
       NslipMax    = FCC_NSLIPSYSTEM
@@ -1704,9 +1670,6 @@ function lattice_applyLatticeSymmetry33(T,structure) result(T_sym)
 
   T_sym = 0.0_pReal
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_applyLatticeSymmetry33: '//trim(structure))
-
   select case(structure)
     case('iso','fcc','bcc')
       do k=1,3
@@ -1742,9 +1705,6 @@ function applyLatticeSymmetryC66(C66,structure) result(C66_sym)
 
   C66_sym = 0.0_pReal
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='applyLatticeSymmetryC66: '//trim(structure))
-
   select case(structure)
     case ('iso')
       do k=1,3
@@ -1822,9 +1782,6 @@ function lattice_labels_twin(Ntwin,structure) result(labels)
   real(pReal),      dimension(:,:), allocatable :: twinSystems
   integer,          dimension(:),   allocatable :: NtwinMax
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='lattice_labels_twin: '//trim(structure))
-
   select case(structure)
     case('fcc')
       NtwinMax    = FCC_NTWINSYSTEM
@@ -1911,9 +1868,6 @@ function coordinateSystem_slip(Nslip,structure,cOverA) result(coordinateSystem)
   real(pReal), dimension(:,:), allocatable :: slipSystems
   integer,     dimension(:),   allocatable :: NslipMax
 
-  if (len_trim(structure) /= 3) &
-    call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(structure))
-
   select case(structure)
     case('fcc')
       NslipMax    = FCC_NSLIPSYSTEM
@@ -2255,11 +2209,11 @@ function equivalent_nu(C,assumption) result(nu)
       / 9.0_pReal
   elseif(IO_lc(assumption) == 'reuss') then
     call math_invert(S,error,C)
-    if(error) call IO_error(0)
+    if(error) error stop 'matrix inversion failed'
     K = 1.0_pReal &
       / (S(1,1)+S(2,2)+S(3,3) +2.0_pReal*(S(1,2)+S(2,3)+S(1,3)))
   else
-    call IO_error(0)
+    error stop 'invalid assumption'
     K = 0.0_pReal
   endif
 
@@ -2287,11 +2241,11 @@ function equivalent_mu(C,assumption) result(mu)
        / 15.0_pReal
   elseif(IO_lc(assumption) == 'reuss') then
     call math_invert(S,error,C)
-    if(error) call IO_error(0)
+    if(error) error stop 'matrix inversion failed'
     mu = 15.0_pReal &
        / (4.0_pReal*(S(1,1)+S(2,2)+S(3,3)) -4.0_pReal*(S(1,2)+S(2,3)+S(1,3)) +3.0_pReal*(S(4,4)+S(5,5)+S(6,6)))
   else
-    call IO_error(0)
+    error stop 'invalid assumption'
     mu = 0.0_pReal
   endif
 

src/math.f90

@@ -499,7 +499,7 @@ function math_invSym3333(A)
   call dgetrf(6,6,temp66,6,ipiv6,ierr_i)
   call dgetri(6,temp66,6,ipiv6,work,size(work,1),ierr_f)
   if (ierr_i /= 0 .or. ierr_f /= 0) then
-    call IO_error(400, ext_msg = 'math_invSym3333')
+    error stop 'matrix inversion error'
   else
     math_invSym3333 = math_66toSym3333(temp66)
   endif
@@ -1200,8 +1200,8 @@ subroutine selfTest
 
   if(any(dNeq(math_exp33(math_I3,0),math_I3))) &
     error stop 'math_exp33(math_I3,1)'
-  if(any(dNeq(math_exp33(math_I3,256),exp(1.0_pReal)*math_I3))) &
-    error stop 'math_exp33(math_I3,256)'
+  if(any(dNeq(math_exp33(math_I3,128),exp(1.0_pReal)*math_I3))) &
+    error stop 'math_exp33(math_I3,128)'
 
   call random_number(v9)
   if(any(dNeq(math_33to9(math_9to33(v9)),v9))) &

src/parallelization.f90

@@ -50,10 +50,17 @@ subroutine parallelization_init
   if (threadLevel<MPI_THREAD_FUNNELED)       error stop 'MPI library does not support OpenMP'
 #endif
 
-  call PETScInitializeNoArguments(petsc_err)                                                        ! first line in the code according to PETSc manual
+  call PetscInitializeNoArguments(petsc_err)                                                        ! first line in the code according to PETSc manual
   CHKERRQ(petsc_err)
 
-  call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,err)
+#if defined(DEBUG) && defined(__INTEL_COMPILER)
+  call PetscSetFPTrap(PETSC_FP_TRAP_ON,petsc_err)
+#else
+  call PetscSetFPTrap(PETSC_FP_TRAP_OFF,petsc_err)
+#endif
+  CHKERRQ(petsc_err)
+
+call MPI_Comm_rank(PETSC_COMM_WORLD,worldrank,err)
   if (err /= 0)                              error stop 'Could not determine worldrank'
 
   if (worldrank == 0) print'(/,a)',  ' <<<+-  parallelization init  -+>>>'

src/prec.f90

@@ -93,7 +93,8 @@ subroutine prec_init
   print'(a,i19)',   '   Maximum value:        ',huge(0)
   print'(/,a,i3)',  ' Size of float in bit:   ',storage_size(0.0_pReal)
   print'(a,e10.3)', '   Maximum value:        ',huge(0.0_pReal)
-  print'(a,e10.3)', '   Minimum value:        ',tiny(0.0_pReal)
+  print'(a,e10.3)', '   Minimum value:        ',PREAL_MIN
+  print'(a,e10.3)', '   Epsilon value:        ',PREAL_EPSILON
   print'(a,i3)',    '   Decimal precision:    ',precision(0.0_pReal)
 
   call selfTest

src/quit.f90

@@ -23,7 +23,7 @@ subroutine quit(stop_id)
   call h5close_f(error)
   if (error /= 0) write(6,'(a,i5)') ' Error in h5close_f ',error
  
-  call PETScFinalize(ierr)
+  call PetscFinalize(ierr)
   CHKERRQ(ierr)
  
 #ifdef _OPENMP

src/results.f90

@@ -7,6 +7,7 @@
 module results
   use DAMASK_interface
   use parallelization
+  use IO
   use rotations
   use HDF5_utilities
 #ifdef PETSc
@@ -535,33 +536,46 @@ subroutine results_mapping_constituent(phaseAt,memberAtLocal,label)
 
 
   integer(SIZE_T) :: type_size_string, type_size_int
-  integer         :: ierr, i
+  integer         :: hdferr, ierr, i
 
 !---------------------------------------------------------------------------------------------------
 ! compound type: name of phase section + position/index within results array
-  call h5tcopy_f(H5T_NATIVE_CHARACTER, dt_id, ierr)
-  call h5tset_size_f(dt_id, int(len(label(1)),SIZE_T), ierr)
-  call h5tget_size_f(dt_id, type_size_string, ierr)
+  call h5tcopy_f(H5T_NATIVE_CHARACTER, dt_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tset_size_f(dt_id, int(len(label(1)),SIZE_T), hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tget_size_f(dt_id, type_size_string, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tget_size_f(H5T_NATIVE_INTEGER, type_size_int, ierr)
+  call h5tget_size_f(H5T_NATIVE_INTEGER, type_size_int, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tcreate_f(H5T_COMPOUND_F, type_size_string + type_size_int, dtype_id, ierr)
-  call h5tinsert_f(dtype_id, "Name", 0_SIZE_T, dt_id,ierr)
-  call h5tinsert_f(dtype_id, "Position", type_size_string, H5T_NATIVE_INTEGER, ierr)
+  call h5tcreate_f(H5T_COMPOUND_F, type_size_string + type_size_int, dtype_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tinsert_f(dtype_id, "Name", 0_SIZE_T, dt_id,hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tinsert_f(dtype_id, "Position", type_size_string, H5T_NATIVE_INTEGER, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
 ! create memory types for each component of the compound type
-  call h5tcreate_f(H5T_COMPOUND_F, type_size_string, name_id, ierr)
-  call h5tinsert_f(name_id, "Name", 0_SIZE_T, dt_id, ierr)
+  call h5tcreate_f(H5T_COMPOUND_F, type_size_string, name_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tinsert_f(name_id, "Name", 0_SIZE_T, dt_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tcreate_f(H5T_COMPOUND_F, type_size_int, position_id, ierr)
-  call h5tinsert_f(position_id, "Position", 0_SIZE_T, H5T_NATIVE_INTEGER, ierr)
+  call h5tcreate_f(H5T_COMPOUND_F, type_size_int, position_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tinsert_f(position_id, "Position", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tclose_f(dt_id, ierr)
+  call h5tclose_f(dt_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
 ! prepare MPI communication (transparent for non-MPI runs)
-  call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, ierr)
+  call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
   memberOffset = 0
   do i=1, size(label)
     memberOffset(i,worldrank) = count(phaseAt == i)*size(memberAtLocal,2)                                ! number of points/instance of this process
@@ -572,14 +586,14 @@ subroutine results_mapping_constituent(phaseAt,memberAtLocal,label)
 !--------------------------------------------------------------------------------------------------
 ! MPI settings and communication
 #ifdef PETSc
-  call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, ierr)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5pset_dxpl_mpio_f')
+  call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)        ! get output at each process
-  if (ierr /= 0) call IO_error(894,ext_msg='results_mapping_constituent: MPI_allreduce/writeSize')
+  if(ierr /= 0) error stop 'MPI error'
 
   call MPI_allreduce(MPI_IN_PLACE,memberOffset,size(memberOffset),MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)! get offset at each process
-  if (ierr /= 0) call IO_error(894,ext_msg='results_mapping_constituent: MPI_allreduce/memberOffset')
+  if(ierr /= 0) error stop 'MPI error'
 #endif
 
   myShape    = int([size(phaseAt,1),writeSize(worldrank)],  HSIZE_T)
@@ -588,14 +602,14 @@ subroutine results_mapping_constituent(phaseAt,memberAtLocal,label)
 
 !--------------------------------------------------------------------------------------------------
 ! create dataspace in memory (local shape = hyperslab) and in file (global shape)
-  call h5screate_simple_f(2,myShape,memspace_id,ierr,myShape)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5screate_simple_f/memspace_id')
+  call h5screate_simple_f(2,myShape,memspace_id,hdferr,myShape)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5screate_simple_f(2,totalShape,filespace_id,ierr,totalShape)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5screate_simple_f/filespace_id')
+  call h5screate_simple_f(2,totalShape,filespace_id,hdferr,totalShape)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5sselect_hyperslab_f(filespace_id, H5S_SELECT_SET_F, myOffset, myShape, ierr)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5sselect_hyperslab_f')
+  call h5sselect_hyperslab_f(filespace_id, H5S_SELECT_SET_F, myOffset, myShape, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !---------------------------------------------------------------------------------------------------
 ! expand phaseAt to consider IPs (is not stored per IP)
@@ -611,29 +625,36 @@ subroutine results_mapping_constituent(phaseAt,memberAtLocal,label)
 
 !--------------------------------------------------------------------------------------------------
 ! write the components of the compound type individually
-  call h5pset_preserve_f(plist_id, .TRUE., ierr)
+  call h5pset_preserve_f(plist_id, .TRUE., hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
   loc_id = results_openGroup('/mapping')
-  call h5dcreate_f(loc_id, 'phase', dtype_id, filespace_id, dset_id, ierr)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5dcreate_f')
+  call h5dcreate_f(loc_id, 'phase', dtype_id, filespace_id, dset_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call h5dwrite_f(dset_id, name_id, reshape(label(pack(phaseAtMaterialpoint,.true.)),myShape), &
-                  myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5dwrite_f/name_id')
+                  myShape, hdferr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5dwrite_f(dset_id, position_id, reshape(pack(memberAtGlobal,.true.),myShape), &
-                  myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_constituent: h5dwrite_f/position_id')
+                  myShape, hdferr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
 ! close all
   call HDF5_closeGroup(loc_id)
-  call h5pclose_f(plist_id, ierr)
-  call h5sclose_f(filespace_id, ierr)
-  call h5sclose_f(memspace_id, ierr)
-  call h5dclose_f(dset_id, ierr)
-  call h5tclose_f(dtype_id, ierr)
-  call h5tclose_f(name_id, ierr)
-  call h5tclose_f(position_id, ierr)
+  call h5pclose_f(plist_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5sclose_f(filespace_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5sclose_f(memspace_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5dclose_f(dset_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tclose_f(dtype_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tclose_f(name_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tclose_f(position_id, hdferr)
 
   ! for backward compatibility
   call results_setLink('/mapping/phase','/mapping/cellResults/constituent')
@@ -673,51 +694,64 @@ subroutine results_mapping_homogenization(homogenizationAt,memberAtLocal,label)
 
 
   integer(SIZE_T) :: type_size_string, type_size_int
-  integer         :: ierr, i
+  integer         :: hdferr, ierr, i
 
 !---------------------------------------------------------------------------------------------------
 ! compound type: name of phase section + position/index within results array
-  call h5tcopy_f(H5T_NATIVE_CHARACTER, dt_id, ierr)
-  call h5tset_size_f(dt_id, int(len(label(1)),SIZE_T), ierr)
-  call h5tget_size_f(dt_id, type_size_string, ierr)
+  call h5tcopy_f(H5T_NATIVE_CHARACTER, dt_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tset_size_f(dt_id, int(len(label(1)),SIZE_T), hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tget_size_f(dt_id, type_size_string, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tget_size_f(H5T_NATIVE_INTEGER, type_size_int, ierr)
+  call h5tget_size_f(H5T_NATIVE_INTEGER, type_size_int, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tcreate_f(H5T_COMPOUND_F, type_size_string + type_size_int, dtype_id, ierr)
-  call h5tinsert_f(dtype_id, "Name", 0_SIZE_T, dt_id,ierr)
-  call h5tinsert_f(dtype_id, "Position", type_size_string, H5T_NATIVE_INTEGER, ierr)
+  call h5tcreate_f(H5T_COMPOUND_F, type_size_string + type_size_int, dtype_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tinsert_f(dtype_id, "Name", 0_SIZE_T, dt_id,hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tinsert_f(dtype_id, "Position", type_size_string, H5T_NATIVE_INTEGER, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
 ! create memory types for each component of the compound type
-  call h5tcreate_f(H5T_COMPOUND_F, type_size_string, name_id, ierr)
-  call h5tinsert_f(name_id, "Name", 0_SIZE_T, dt_id, ierr)
+  call h5tcreate_f(H5T_COMPOUND_F, type_size_string, name_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tinsert_f(name_id, "Name", 0_SIZE_T, dt_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tcreate_f(H5T_COMPOUND_F, type_size_int, position_id, ierr)
-  call h5tinsert_f(position_id, "Position", 0_SIZE_T, H5T_NATIVE_INTEGER, ierr)
+  call h5tcreate_f(H5T_COMPOUND_F, type_size_int, position_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tinsert_f(position_id, "Position", 0_SIZE_T, H5T_NATIVE_INTEGER, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5tclose_f(dt_id, ierr)
+  call h5tclose_f(dt_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
 ! prepare MPI communication (transparent for non-MPI runs)
-  call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, ierr)
+  call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
   memberOffset = 0
   do i=1, size(label)
-    memberOffset(i,worldrank) = count(homogenizationAt == i)*size(memberAtLocal,1)                       ! number of points/instance of this process
+    memberOffset(i,worldrank) = count(homogenizationAt == i)*size(memberAtLocal,1)                  ! number of points/instance of this process
   enddo
   writeSize = 0
-  writeSize(worldrank) = size(memberAtLocal)                                                             ! total number of points by this process
+  writeSize(worldrank) = size(memberAtLocal)                                                        ! total number of points by this process
 
 !--------------------------------------------------------------------------------------------------
 ! MPI settings and communication
 #ifdef PETSc
-  call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, ierr)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_homogenization: h5pset_dxpl_mpio_f')
+  call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call MPI_allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)        ! get output at each process
-  if (ierr /= 0) call IO_error(894,ext_msg='results_mapping_homogenization: MPI_allreduce/writeSize')
+  if(ierr /= 0) error stop 'MPI error'
 
   call MPI_allreduce(MPI_IN_PLACE,memberOffset,size(memberOffset),MPI_INT,MPI_SUM,PETSC_COMM_WORLD,ierr)! get offset at each process
-  if (ierr /= 0) call IO_error(894,ext_msg='results_mapping_homogenization: MPI_allreduce/memberOffset')
+  if(ierr /= 0) error stop 'MPI error'
 #endif
 
   myShape    = int([writeSize(worldrank)],          HSIZE_T)
@@ -726,14 +760,14 @@ subroutine results_mapping_homogenization(homogenizationAt,memberAtLocal,label)
 
 !--------------------------------------------------------------------------------------------------
 ! create dataspace in memory (local shape = hyperslab) and in file (global shape)
-  call h5screate_simple_f(1,myShape,memspace_id,ierr,myShape)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_homogenization: h5screate_simple_f/memspace_id')
+  call h5screate_simple_f(1,myShape,memspace_id,hdferr,myShape)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5screate_simple_f(1,totalShape,filespace_id,ierr,totalShape)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_homogenization: h5screate_simple_f/filespace_id')
+  call h5screate_simple_f(1,totalShape,filespace_id,hdferr,totalShape)
+  if(hdferr < 0) error stop 'HDF5 error'
 
-  call h5sselect_hyperslab_f(filespace_id, H5S_SELECT_SET_F, myOffset, myShape, ierr)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_homogenization: h5sselect_hyperslab_f')
+  call h5sselect_hyperslab_f(filespace_id, H5S_SELECT_SET_F, myOffset, myShape, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !---------------------------------------------------------------------------------------------------
 ! expand phaseAt to consider IPs (is not stored per IP)
@@ -749,29 +783,36 @@ subroutine results_mapping_homogenization(homogenizationAt,memberAtLocal,label)
 
 !--------------------------------------------------------------------------------------------------
 ! write the components of the compound type individually
-  call h5pset_preserve_f(plist_id, .TRUE., ierr)
+  call h5pset_preserve_f(plist_id, .TRUE., hdferr)
 
   loc_id = results_openGroup('/mapping')
-  call h5dcreate_f(loc_id, 'homogenization', dtype_id, filespace_id, dset_id, ierr)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_homogenization: h5dcreate_f')
+  call h5dcreate_f(loc_id, 'homogenization', dtype_id, filespace_id, dset_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
   call h5dwrite_f(dset_id, name_id, reshape(label(pack(homogenizationAtMaterialpoint,.true.)),myShape), &
-                  myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_homogenization: h5dwrite_f/name_id')
+                  myShape, hdferr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+  if(hdferr < 0) error stop 'HDF5 error'
   call h5dwrite_f(dset_id, position_id, reshape(pack(memberAtGlobal,.true.),myShape), &
-                  myShape, ierr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
-  if (ierr < 0) call IO_error(1,ext_msg='results_mapping_homogenization: h5dwrite_f/position_id')
+                  myShape, hdferr, file_space_id = filespace_id, mem_space_id = memspace_id, xfer_prp = plist_id)
+  if(hdferr < 0) error stop 'HDF5 error'
 
 !--------------------------------------------------------------------------------------------------
 ! close all
   call HDF5_closeGroup(loc_id)
-  call h5pclose_f(plist_id, ierr)
-  call h5sclose_f(filespace_id, ierr)
-  call h5sclose_f(memspace_id, ierr)
-  call h5dclose_f(dset_id, ierr)
-  call h5tclose_f(dtype_id, ierr)
-  call h5tclose_f(name_id, ierr)
-  call h5tclose_f(position_id, ierr)
+  call h5pclose_f(plist_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5sclose_f(filespace_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5sclose_f(memspace_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5dclose_f(dset_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tclose_f(dtype_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tclose_f(name_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
+  call h5tclose_f(position_id, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 
   ! for backward compatibility
   call results_setLink('/mapping/homogenization','/mapping/cellResults/materialpoint')
@@ -793,263 +834,4 @@ character(len=24) function now()
 
 end function now
 
-
-!!--------------------------------------------------------------------------------------------------
-!!> @brief adds the backward mapping from spatial position and constituent ID to results
-!!--------------------------------------------------------------------------------------------------
-!subroutine HDF5_backwardMappingPhase(material_phase,phasememberat,phase_name,dataspace_size,mpiOffset,mpiOffset_phase)
-
-! integer(pInt),    intent(in), dimension(:,:,:) :: material_phase, phasememberat
-! character(len=*), intent(in), dimension(:)     :: phase_name
-! integer(pInt),    intent(in), dimension(:)     :: dataspace_size, mpiOffset_phase
-! integer(pInt),    intent(in)                   :: mpiOffset
-
-! integer(pInt)   :: hdferr, NmatPoints, Nconstituents, i, j
-! integer(HID_T)  :: mapping_id, dtype_id, dset_id, space_id, position_id, plist_id, memspace
-! integer(SIZE_T) :: type_size
-
-! integer(pInt), dimension(:,:), allocatable :: arr
-
-! integer(HSIZE_T),  dimension(1) :: counter
-! integer(HSSIZE_T), dimension(1) :: fileOffset
-
-! character(len=64) :: phaseID
-
-! Nconstituents = size(phasememberat,1)
-! NmatPoints = count(material_phase /=0)/Nconstituents
-
-! allocate(arr(2,NmatPoints*Nconstituents))
-
-! do i=1, NmatPoints
-!   do j=Nconstituents-1, 0, -1
-!     arr(1,Nconstituents*i-j) = i-1
-!   enddo
-! enddo
-! arr(2,:) = pack(material_phase,material_phase/=0)
-
-! do i=1, size(phase_name)
-!   write(phaseID, '(i0)') i
-!   mapping_ID = results_openGroup('/current/constitutive/'//trim(phaseID)//'_'//phase_name(i))
-!   NmatPoints = count(material_phase == i)
-
-!!--------------------------------------------------------------------------------------------------
-!  ! create dataspace
-!   call h5screate_simple_f(1, int([dataspace_size(i)],HSIZE_T), space_id, hdferr, &
-!                              int([dataspace_size(i)],HSIZE_T))
-!   if (hdferr < 0) call IO_error(1,ext_msg='HDF5_writeBackwardMapping')
-
-!!--------------------------------------------------------------------------------------------------
-!  ! compound type
-!   call h5tget_size_f(H5T_STD_I32LE, type_size, hdferr)
-!   call h5tcreate_f(H5T_COMPOUND_F, type_size, dtype_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='HDF5_writeBackwardMapping: h5tcreate_f dtype_id')
-
-!   call h5tinsert_f(dtype_id, "Position",          0_SIZE_T, H5T_STD_I32LE, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5tinsert_f 0')
-
-!!--------------------------------------------------------------------------------------------------
-!  ! create Dataset
-!   call h5dcreate_f(mapping_id, 'mapGeometry', dtype_id, space_id, dset_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase')
-
-!!--------------------------------------------------------------------------------------------------
-!  ! Create memory types (one compound datatype for each member)
-!   call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), position_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5tcreate_f position_id')
-!   call h5tinsert_f(position_id, "Position", 0_SIZE_T, H5T_STD_I32LE, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5tinsert_f position_id')
-
-!!--------------------------------------------------------------------------------------------------
-!  ! Define and select hyperslabs
-!   counter = NmatPoints                       ! how big i am
-!   fileOffset = mpiOffset_phase(i)            ! where i start to write my data
-
-!   call h5screate_simple_f(1, counter, memspace, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5screate_simple_f')
-!   call h5dget_space_f(dset_id, space_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5dget_space_f')
-!   call h5sselect_hyperslab_f(space_id, H5S_SELECT_SET_F, fileOffset, counter, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5sselect_hyperslab_f')
-
-!!--------------------------------------------------------------------------------------------------
-! ! Create property list for collective dataset write
-!#ifdef PETSc
-!   call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5pcreate_f')
-!   call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5pset_dxpl_mpio_f')
-!#endif
-
-!!--------------------------------------------------------------------------------------------------
-!  ! write data by fields in the datatype. Fields order is not important.
-!   call h5dwrite_f(dset_id, position_id, pack(arr(1,:),arr(2,:)==i)+mpiOffset, int([dataspace_size(i)],HSIZE_T),&
-!                              hdferr, file_space_id = space_id, mem_space_id = memspace, xfer_prp = plist_id)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5dwrite_f instance_id')
-
-!!--------------------------------------------------------------------------------------------------
-!  !close types, dataspaces
-!   call h5tclose_f(dtype_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5tclose_f dtype_id')
-!   call h5tclose_f(position_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5tclose_f position_id')
-!   call h5dclose_f(dset_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5dclose_f')
-!   call h5sclose_f(space_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5sclose_f space_id')
-!   call h5sclose_f(memspace, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5sclose_f memspace')
-!   call h5pclose_f(plist_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingPhase: h5pclose_f')
-!   call HDF5_closeGroup(mapping_ID)
-
-! enddo
-
-!end subroutine HDF5_backwardMappingPhase
-
-
-!!--------------------------------------------------------------------------------------------------
-!!> @brief adds the backward mapping from spatial position and constituent ID to results
-!!--------------------------------------------------------------------------------------------------
-!subroutine HDF5_backwardMappingHomog(material_homog,homogmemberat,homogenization_name,dataspace_size,mpiOffset,mpiOffset_homog)
-
-! integer(pInt),    intent(in), dimension(:,:) :: material_homog, homogmemberat
-! character(len=*), intent(in), dimension(:)   :: homogenization_name
-! integer(pInt),    intent(in), dimension(:)   :: dataspace_size, mpiOffset_homog
-! integer(pInt),    intent(in)                 :: mpiOffset
-
-! integer(pInt)   :: hdferr, NmatPoints, i
-! integer(HID_T)  :: mapping_id, dtype_id, dset_id, space_id, position_id, plist_id, memspace
-! integer(SIZE_T) :: type_size
-
-! integer(pInt),     dimension(:,:), allocatable :: arr
-
-! integer(HSIZE_T),  dimension(1) :: counter
-! integer(HSSIZE_T), dimension(1) :: fileOffset
-
-! character(len=64) :: homogID
-
-! NmatPoints = count(material_homog /=0)
-! allocate(arr(2,NmatPoints))
-
-! arr(1,:) = (/(i, i=0,NmatPoints-1)/)
-! arr(2,:) = pack(material_homog,material_homog/=0)
-
-! do i=1, size(homogenization_name)
-!   write(homogID, '(i0)') i
-!   mapping_ID = results_openGroup('/current/homogenization/'//trim(homogID)//'_'//homogenization_name(i))
-
-!!--------------------------------------------------------------------------------------------------
-!  ! create dataspace
-!   call h5screate_simple_f(1, int([dataspace_size(i)],HSIZE_T), space_id, hdferr, &
-!                              int([dataspace_size(i)],HSIZE_T))
-!   if (hdferr < 0) call IO_error(1,ext_msg='HDF5_writeBackwardMapping')
-
-!!--------------------------------------------------------------------------------------------------
-!  ! compound type
-!   call h5tget_size_f(H5T_STD_I32LE, type_size, hdferr)
-!   call h5tcreate_f(H5T_COMPOUND_F, type_size, dtype_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='HDF5_writeBackwardMapping: h5tcreate_f dtype_id')
-
-!   call h5tinsert_f(dtype_id, "Position",          0_SIZE_T, H5T_STD_I32LE, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5tinsert_f 0')
-
-!!--------------------------------------------------------------------------------------------------
-!  ! create Dataset
-!   call h5dcreate_f(mapping_id, 'mapGeometry', dtype_id, space_id, dset_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog')
-
-!!--------------------------------------------------------------------------------------------------
-!  ! Create memory types (one compound datatype for each member)
-!   call h5tcreate_f(H5T_COMPOUND_F, int(pInt,SIZE_T), position_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5tcreate_f position_id')
-!   call h5tinsert_f(position_id, "Position", 0_SIZE_T, H5T_STD_I32LE, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5tinsert_f position_id')
-
-!!--------------------------------------------------------------------------------------------------
-!  ! Define and select hyperslabs
-!   counter = NmatPoints                           ! how big i am
-!   fileOffset = mpiOffset_homog(i)                ! where i start to write my data
-
-!   call h5screate_simple_f(1, counter, memspace, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5screate_simple_f')
-!   call h5dget_space_f(dset_id, space_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5dget_space_f')
-!   call h5sselect_hyperslab_f(space_id, H5S_SELECT_SET_F, fileOffset, counter, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5sselect_hyperslab_f')
-
-!!--------------------------------------------------------------------------------------------------
-! ! Create property list for collective dataset write
-!#ifdef PETSc
-!   call h5pcreate_f(H5P_DATASET_XFER_F, plist_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5pcreate_f')
-!   call h5pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5pset_dxpl_mpio_f')
-!#endif
-
-!!--------------------------------------------------------------------------------------------------
-!  ! write data by fields in the datatype. Fields order is not important.
-!   call h5dwrite_f(dset_id, position_id, pack(arr(1,:),arr(2,:)==i)+mpiOffset,int([dataspace_size(i)],HSIZE_T),&
-!                   hdferr, file_space_id = space_id, mem_space_id = memspace, xfer_prp = plist_id)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5dwrite_f instance_id')
-
-!!--------------------------------------------------------------------------------------------------
-!  !close types, dataspaces
-!   call h5tclose_f(dtype_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5tclose_f dtype_id')
-!   call h5tclose_f(position_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5tclose_f position_id')
-!   call h5dclose_f(dset_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5dclose_f')
-!   call h5sclose_f(space_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5sclose_f space_id')
-!   call h5sclose_f(memspace, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5sclose_f memspace')
-!   call h5pclose_f(plist_id, hdferr)
-!   if (hdferr < 0) call IO_error(1,ext_msg='IO_backwardMappingHomog: h5pclose_f')
-!   call HDF5_closeGroup(mapping_ID)
-
-! enddo
-
-!end subroutine HDF5_backwardMappingHomog
-
-
-!!--------------------------------------------------------------------------------------------------
-!!> @brief adds the unique cell to node mapping
-!!--------------------------------------------------------------------------------------------------
-!subroutine HDF5_mappingCells(mapping)
-
-! integer(pInt), intent(in), dimension(:) :: mapping
-
-! integer        :: hdferr, Nnodes
-! integer(HID_T) :: mapping_id, dset_id, space_id
-
-! Nnodes=size(mapping)
-! mapping_ID = results_openGroup("mapping")
-
-!!--------------------------------------------------------------------------------------------------
-!! create dataspace
-! call h5screate_simple_f(1, int([Nnodes],HSIZE_T), space_id, hdferr, &
-!                            int([Nnodes],HSIZE_T))
-! if (hdferr < 0) call IO_error(1,ext_msg='IO_mappingCells: h5screate_simple_f')
-
-!!--------------------------------------------------------------------------------------------------
-!! create Dataset
-! call h5dcreate_f(mapping_id, "Cell",H5T_NATIVE_INTEGER, space_id, dset_id, hdferr)
-! if (hdferr < 0) call IO_error(1,ext_msg='IO_mappingCells')
-
-!!--------------------------------------------------------------------------------------------------
-!! write data by fields in the datatype. Fields order is not important.
-! call h5dwrite_f(dset_id, H5T_NATIVE_INTEGER, mapping, int([Nnodes],HSIZE_T), hdferr)
-! if (hdferr < 0) call IO_error(1,ext_msg='IO_mappingCells: h5dwrite_f instance_id')
-
-!!--------------------------------------------------------------------------------------------------
-!!close types, dataspaces
-! call h5dclose_f(dset_id, hdferr)
-! if (hdferr < 0) call IO_error(1,ext_msg='IO_mappingConstitutive: h5dclose_f')
-! call h5sclose_f(space_id, hdferr)
-! if (hdferr < 0) call IO_error(1,ext_msg='IO_mappingConstitutive: h5sclose_f')
-! call HDF5_closeGroup(mapping_ID)
-
-!end subroutine HDF5_mappingCells
-
 end module results

src/rotations.f90

@@ -640,13 +640,13 @@ function om2ax(om) result(ax)
     ax(1:3) = [ 0.0_pReal, 0.0_pReal, 1.0_pReal ]
   else
     call dgeev('N','V',3,om_,3,Wr,Wi,devNull,3,VR,3,work,size(work,1),ierr)
-    if (ierr /= 0) call IO_error(401,ext_msg='Error in om2ax: DGEEV return not zero')
+    if (ierr /= 0) error stop 'LAPACK error'
 #if defined(__GFORTRAN__) &&  __GNUC__<9 || defined(__INTEL_COMPILER) && INTEL_COMPILER<1800 || defined(__PGI)
     i = maxloc(merge(1,0,cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal)),dim=1)
 #else
     i = findloc(cEq(cmplx(Wr,Wi,pReal),cmplx(1.0_pReal,0.0_pReal,pReal),tol=1.0e-14_pReal),.true.,dim=1) !find eigenvalue (1,0)
 #endif
-    if (i == 0) call IO_error(401,ext_msg='Error in om2ax Real: eigenvalue not found')
+    if (i == 0) error stop 'om2ax conversion failed'
     ax(1:3) = VR(1:3,i)
     where (                dNeq0([om(2,3)-om(3,2), om(3,1)-om(1,3), om(1,2)-om(2,1)])) &
       ax(1:3) = sign(ax(1:3),-P *[om(2,3)-om(3,2), om(3,1)-om(1,3), om(1,2)-om(2,1)])

src/source_damage_anisoDuctile.f90

@@ -36,6 +36,7 @@ module function source_damage_anisoDuctile_init(source_length) result(mySources)
   class(tNode), pointer :: &
     phases, &
     phase, &
+    mech, &
     pl, &
     sources, &
     src
@@ -56,11 +57,12 @@ module function source_damage_anisoDuctile_init(source_length) result(mySources)
   allocate(source_damage_anisoDuctile_instance(phases%length), source=0)
 
   do p = 1, phases%length
-    phase => phases%get(p) 
+    phase => phases%get(p)
     if(any(mySources(:,p))) source_damage_anisoDuctile_instance(p) = count(mySources(:,1:p))
     if(count(mySources(:,p)) == 0) cycle
+    mech  => phase%get('mech')
+    pl    => mech%get('plasticity')
     sources => phase%get('source')
-    pl => phase%get('plasticity')
     do sourceOffset = 1, sources%length
       if(mySources(sourceOffset,p)) then
         source_damage_anisoDuctile_offset(p) = sourceOffset