Merge remote-tracking branch 'origin/development' into internal-restructure

2021-02-23 09:03:57 +01:00 · 2021-02-23 09:03:57 +01:00 · 8d57252a54
parent e249168189 1b2081774a
commit 8d57252a54
20 changed files with 117 additions and 133 deletions
--- a/DAMASK_prerequisites.sh
+++ b/DAMASK_prerequisites.sh
@ -84,7 +84,7 @@ for executable in python python3; do
 done
 secondLevel "Details on $DEFAULT_PYTHON:"
 echo $(ls -la $(which $DEFAULT_PYTHON))
-for module in numpy scipy pandas;do
+for module in numpy scipy pandas matplotlib yaml h5py;do
  thirdLevel $module
  $DEFAULT_PYTHON -c "import $module; \
                      print('Version: {}'.format($module.__version__)); \
@ -94,10 +94,6 @@ thirdLevel vtk
 $DEFAULT_PYTHON -c "import vtk; \
                    print('Version: {}'.format(vtk.vtkVersion.GetVTKVersion())); \
                    print('Location: {}'.format(vtk.__file__))"
-thirdLevel h5py
-$DEFAULT_PYTHON -c "import h5py; \
-                    print('Version: {}'.format(h5py.version.version)); \
-                    print('Location: {}'.format(h5py.__file__))"

 firstLevel "GNU Compiler Collection"
 for executable in gcc g++ gfortran ;do
--- a/2
+++ b/2
@ -1 +1 @@
-Subproject commit 2ed5cd4ba97b44ad9c8b61ced94060aee57a2dd8
+Subproject commit 3efdf7dd9de96fe6c55240ecf6d0d78d9d0e36ec
--- a/2
+++ b/2
@ -1 +1 @@
-v3.0.0-alpha2-469-gcf3084a5c
+v3.0.0-alpha2-503-g8a1c73ebc
--- a/python/damask/_configmaterial.py
+++ b/python/damask/_configmaterial.py
@ -103,7 +103,6 @@ class ConfigMaterial(Config):
        """Check for completeness."""
        ok = True
        for top_level in ['homogenization','phase','material']:
-            # ToDo: With python 3.8 as prerequisite we can shorten with :=
            ok &= top_level in self
            if top_level not in self: print(f'{top_level} entry missing')

@ -203,7 +202,7 @@ class ConfigMaterial(Config):
        """
        dup = self.copy()
        for i,m in enumerate(dup['material']):
-            if ID and i not in ID: continue
+            if ID is not None and i not in ID: continue
            for c in m['constituents']:
                if constituent is not None and c not in constituent: continue
                try:
@ -227,7 +226,7 @@ class ConfigMaterial(Config):
        """
        dup = self.copy()
        for i,m in enumerate(dup['material']):
-            if ID and i not in ID: continue
+            if ID is not None and i not in ID: continue
            try:
                m['homogenization'] = mapping[m['homogenization']]
            except KeyError:
@ -249,7 +248,7 @@ class ConfigMaterial(Config):
        Examples
        --------
        >>> import damask
-        >>> O = damask.Rotation.from_random(3).as_quaternion()
+        >>> O = damask.Rotation.from_random(3)
        >>> phase = ['Aluminum','Steel','Aluminum']
        >>> m = damask.ConfigMaterial().material_add(constituents={'phase':phase,'O':O},
        ...                                          homogenization='SX')
--- a/python/damask/_grid.py
+++ b/python/damask/_grid.py
@ -202,7 +202,7 @@ class Grid:
            Geometry file to read.

        """
-        warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning)
+        warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning,2)
        try:
            f = open(fname)
        except TypeError:
@ -541,7 +541,7 @@ class Grid:
            Compress geometry with 'x of y' and 'a to b'.

        """
-        warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning)
+        warnings.warn('Support for ASCII-based geom format will be removed in DAMASK 3.1.0', DeprecationWarning,2)
        header =  [f'{len(self.comments)+4} header'] + self.comments \
                + ['grid   a {} b {} c {}'.format(*self.cells),
                   'size   x {} y {} z {}'.format(*self.size),
@ -760,7 +760,7 @@ class Grid:

        """
        if fill is None: fill = np.nanmax(self.material) + 1
-        dtype = float if np.isnan(fill) or int(fill) != fill or self.material.dtype==np.float else int
+        dtype = float if isinstance(fill,float) or self.material.dtype in np.sctypes['float'] else int

        material = self.material
        # These rotations are always applied in the reference coordinate system, i.e. (z,x,z) not (z,x',z'')
--- a/python/damask/_rotation.py
+++ b/python/damask/_rotation.py
@ -125,9 +125,18 @@ class Rotation:
        return np.logical_not(self==other)


+    def __array__(self):
+        """Initializer for numpy."""
+        return self.quaternion
+
+
+    @property
+    def size(self):
+        return self.quaternion[...,0].size
+
    @property
    def shape(self):
-        return self.quaternion.shape[:-1]
+        return self.quaternion[...,0].shape


    def __len__(self):
--- a/python/damask/_vtk.py
+++ b/python/damask/_vtk.py
@ -246,8 +246,8 @@ class VTK:
                raise ValueError('No label defined for numpy.ndarray')

            N_data = data.shape[0]
-            d = np_to_vtk((data.astype(np.float32) if data.dtype in [np.float64, np.float128]
-                      else data).reshape(N_data,-1),deep=True)                               # avoid large files
+            d = np_to_vtk((data.astype(np.single) if data.dtype in [np.double, np.longdouble] else
+                           data).reshape(N_data,-1),deep=True)                                      # avoid large files
            d.SetName(label)

            if   N_data == N_points:
--- a/python/damask/util.py
+++ b/python/damask/util.py
@ -183,7 +183,7 @@ def scale_to_coprime(v):
        # Python 3.9 provides math.lcm, see https://stackoverflow.com/questions/51716916.
        return a * b // np.gcd(a, b)

-    m = (np.array(v) * reduce(lcm, map(lambda x: int(get_square_denominator(x)),v)) ** 0.5).astype(np.int)
+    m = (np.array(v) * reduce(lcm, map(lambda x: int(get_square_denominator(x)),v)) ** 0.5).astype(int)
    m = m//reduce(np.gcd,m)

    with np.errstate(invalid='ignore'):
--- a/python/setup.py
+++ b/python/setup.py
@ -6,28 +6,29 @@ with open(Path(__file__).parent/'damask/VERSION') as f:
  version = re.sub(r'(-([^-]*)).*$',r'.\2',re.sub(r'^v(\d+\.\d+(\.\d+)?)',r'\1',f.readline().strip()))

 setuptools.setup(
-    name="damask",
+    name='damask',
    version=version,
-    author="The DAMASK team",
-    author_email="damask@mpie.de",
-    description="DAMASK library",
-    long_description="Python library for pre and post processing of DAMASK simulations",
-    url="https://damask.mpie.de",
+    author='The DAMASK team',
+    author_email='damask@mpie.de',
+    description='DAMASK library',
+    long_description='Python library for pre and post processing of DAMASK simulations',
+    url='https://damask.mpie.de',
    packages=setuptools.find_packages(),
    include_package_data=True,
+    python_requires = '>=3.6',
    install_requires = [
-        "pandas",                                                                                   # requires numpy
-        "scipy",
-        "h5py",                                                                                     # requires numpy
-        "vtk",
-        "matplotlib",                                                                               # requires numpy, pillow
-        "pyaml"
+        'pandas>=0.24',                                                                             # requires numpy
+        'scipy>=1.2',
+        'h5py>=2.9',                                                                                # requires numpy
+        'vtk>=8.1',
+        'matplotlib>=3.0',                                                                          # requires numpy, pillow
+        'pyaml>=3.12'
    ],
    classifiers = [
-        "Intended Audience :: Science/Research",
-        "Topic :: Scientific/Engineering",
-        "Programming Language :: Python :: 3",
-        "License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)",
-        "Operating System :: OS Independent",
+        'Intended Audience :: Science/Research',
+        'Topic :: Scientific/Engineering',
+        'Programming Language :: Python :: 3',
+        'License :: OSI Approved :: GNU General Public License v3 or later (GPLv3+)',
+        'Operating System :: OS Independent',
    ],
 )
--- a/python/tests/test_Grid.py
+++ b/python/tests/test_Grid.py
@ -347,7 +347,7 @@ class TestGrid:
    @pytest.mark.parametrize('approach',['Laguerre','Voronoi'])
    def test_tessellate_bicrystal(self,approach):
        cells = np.random.randint(5,10,3)*2
-        size  = cells.astype(np.float)
+        size  = cells.astype(float)
        seeds = np.vstack((size*np.array([0.5,0.25,0.5]),size*np.array([0.5,0.75,0.5])))
        material = np.zeros(cells)
        material[:,cells[1]//2:,:] = 1
--- a/python/tests/test_Rotation.py
+++ b/python/tests/test_Rotation.py
@ -689,6 +689,10 @@ class TestRotation:
        with pytest.raises(TypeError):
            Rotation(np.ones(3))

+    def test_to_numpy(self):
+        r = Rotation.from_random(np.random.randint(0,10,4))
+        assert np.all(r.as_quaternion() == np.array(r))
+
    @pytest.mark.parametrize('degrees',[True,False])
    def test_Eulers(self,set_of_rotations,degrees):
        for rot in set_of_rotations:
@ -804,7 +808,11 @@ class TestRotation:
        r = Rotation.from_random()
        assert r == ~~r

-    @pytest.mark.parametrize('shape',[None,1,(1,),(4,2),(1,1,1)])
+    @pytest.mark.parametrize('shape',[1,(1,),(4,2),(1,1,1),tuple(np.random.randint(0,10,4))])
+    def test_size(self,shape):
+        assert Rotation.from_random(shape).size == np.prod(shape)
+
+    @pytest.mark.parametrize('shape',[None,1,(1,),(4,2),(1,1,1),tuple(np.random.randint(0,10,4))])
    def test_shape(self,shape):
        r = Rotation.from_random(shape=shape)
        assert r.shape == (shape if isinstance(shape,tuple) else (shape,) if shape else ())
--- a/src/CPFEM2.f90
+++ b/src/CPFEM2.f90
@ -75,7 +75,6 @@ end subroutine CPFEM_initAll
 subroutine CPFEM_init

  integer(HID_T) :: fileHandle
-  character(len=pStringLen) :: fileName


  print'(/,a)', ' <<<+-  CPFEM init  -+>>>'; flush(IO_STDOUT)
@ -83,8 +82,8 @@ subroutine CPFEM_init

  if (interface_restartInc > 0) then
    print'(/,a,i0,a)', ' reading restart information of increment from file'; flush(IO_STDOUT)
-    write(fileName,'(a,i0,a)') trim(getSolverJobName())//'_',worldrank,'.hdf5'
-    fileHandle = HDF5_openFile(fileName)
+
+    fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')

    call homogenization_restartRead(fileHandle)
    call phase_restartRead(fileHandle)
@ -101,13 +100,11 @@ end subroutine CPFEM_init
 subroutine CPFEM_restartWrite

  integer(HID_T) :: fileHandle
-  character(len=pStringLen) :: fileName


  print*, ' writing field and constitutive data required for restart to file';flush(IO_STDOUT)

-  write(fileName,'(a,i0,a)') trim(getSolverJobName())//'_',worldrank,'.hdf5'
-  fileHandle = HDF5_openFile(fileName,'a')
+  fileHandle = HDF5_openFile(getSolverJobName()//'_restart.hdf5','a')

  call homogenization_restartWrite(fileHandle)
  call phase_restartWrite(fileHandle)
--- a/src/HDF5_utilities.f90
+++ b/src/HDF5_utilities.f90
@ -71,6 +71,12 @@ module HDF5_utilities
    module procedure HDF5_addAttribute_real_array
  end interface HDF5_addAttribute

+#ifdef PETSc
+  logical, parameter, private :: parallel_default = .true.
+#else
+  logical, parameter, private :: parallel_default = .false.
+#endif
+
 contains


@ -105,16 +111,16 @@ end subroutine HDF5_utilities_init
 !--------------------------------------------------------------------------------------------------
 !> @brief open and initializes HDF5 output file
 !--------------------------------------------------------------------------------------------------
-integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
+integer(HID_T) function HDF5_openFile(fileName,mode)

  character(len=*), intent(in)           :: fileName
  character,        intent(in), optional :: mode
-  logical,          intent(in), optional :: parallel

  character                              :: m
  integer(HID_T)                         :: plist_id
  integer                 :: hdferr

+
  if (present(mode)) then
    m = mode
  else
@ -125,10 +131,8 @@ integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
  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) error stop 'HDF5 error'
-  endif; endif
+  call h5pset_fapl_mpio_f(plist_id, PETSC_COMM_WORLD, MPI_INFO_NULL, hdferr)
+  if(hdferr < 0) error stop 'HDF5 error'
 #endif

  if    (m == 'w') then
@ -547,7 +551,7 @@ subroutine HDF5_read_real1(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@ -587,7 +591,7 @@ subroutine HDF5_read_real2(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@ -627,7 +631,7 @@ subroutine HDF5_read_real3(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@ -667,7 +671,7 @@ subroutine HDF5_read_real4(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@ -707,7 +711,7 @@ subroutine HDF5_read_real5(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@ -747,7 +751,7 @@ subroutine HDF5_read_real6(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@ -787,7 +791,7 @@ subroutine HDF5_read_real7(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_DOUBLE,dataset,totalShape, hdferr,&
@ -829,7 +833,7 @@ subroutine HDF5_read_int1(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@ -869,7 +873,7 @@ subroutine HDF5_read_int2(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@ -909,7 +913,7 @@ subroutine HDF5_read_int3(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
   call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                        myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                        myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@ -949,7 +953,7 @@ subroutine HDF5_read_int4(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@ -989,7 +993,7 @@ subroutine HDF5_read_int5(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@ -1029,7 +1033,7 @@ subroutine HDF5_read_int6(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@ -1069,7 +1073,7 @@ subroutine HDF5_read_int7(loc_id,dataset,datasetName,parallel)
                         myStart, totalShape, loc_id,myShape,datasetName,parallel)
  else
    call initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_id, &
-                         myStart, totalShape, loc_id,myShape,datasetName,.false.)
+                         myStart, totalShape, loc_id,myShape,datasetName,parallel_default)
  endif

  call h5dread_f(dset_id, H5T_NATIVE_INTEGER,dataset,totalShape, hdferr,&
@ -1109,7 +1113,7 @@ subroutine HDF5_write_real1(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape,loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1150,7 +1154,7 @@ subroutine HDF5_write_real2(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1191,7 +1195,7 @@ subroutine HDF5_write_real3(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1232,7 +1236,7 @@ subroutine HDF5_write_real4(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1274,7 +1278,7 @@ subroutine HDF5_write_real5(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1315,7 +1319,7 @@ subroutine HDF5_write_real6(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1356,7 +1360,7 @@ subroutine HDF5_write_real7(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_DOUBLE,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1398,7 +1402,7 @@ subroutine HDF5_write_int1(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1439,7 +1443,7 @@ subroutine HDF5_write_int2(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1480,7 +1484,7 @@ subroutine HDF5_write_int3(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1521,7 +1525,7 @@ subroutine HDF5_write_int4(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1562,7 +1566,7 @@ subroutine HDF5_write_int5(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1603,7 +1607,7 @@ subroutine HDF5_write_int6(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
  endif

  if (product(totalShape) /= 0) then
@ -1644,7 +1648,7 @@ subroutine HDF5_write_int7(loc_id,dataset,datasetName,parallel)
                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel)
  else
    call initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
-                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,.false.)
+                          myStart, totalShape, loc_id,myShape,datasetName,H5T_NATIVE_INTEGER,parallel_default)
  endif

  if (product(totalShape) /= 0) then
--- a/src/grid/DAMASK_grid.f90
+++ b/src/grid/DAMASK_grid.f90
@ -225,8 +225,8 @@ program DAMASK_grid
    loadCases(l)%t         = step_discretization%get_asFloat('t')
    loadCases(l)%N         = step_discretization%get_asInt  ('N')
    loadCases(l)%r         = step_discretization%get_asFloat('r',         defaultVal= 1.0_pReal)
-    loadCases(l)%f_restart = step_discretization%get_asInt  ('f_restart', defaultVal=huge(0))

+    loadCases(l)%f_restart = load_step%get_asInt('f_restart', defaultVal=huge(0))
    loadCases(l)%f_out     = load_step%get_asInt('f_out',     defaultVal=1)
    loadCases(l)%estimate_rate = (load_step%get_asBool('estimate_rate',defaultVal=.true.) .and. & 
                                                       merge(.true.,.false.,l > 1))
--- a/src/grid/discretization_grid.f90
+++ b/src/grid/discretization_grid.f90
@ -68,8 +68,11 @@ subroutine discretization_grid_init(restart)

  print'(/,a)', ' <<<+-  discretization_grid init  -+>>>'; flush(IO_STDOUT)

-  if(worldrank == 0) call readVTR(grid,geomSize,origin,materialAt_global)
-
+  if(worldrank == 0) then
+    call readVTR(grid,geomSize,origin,materialAt_global)
+  else
+    allocate(materialAt_global(0))                                                                  ! needed for IntelMPI
+  endif

  call MPI_Bcast(grid,3,MPI_INTEGER,0,PETSC_COMM_WORLD, ierr)
  if (ierr /= 0) error stop 'MPI error'
--- a/src/grid/grid_mech_FEM.f90
+++ b/src/grid/grid_mech_FEM.f90
@ -108,8 +108,6 @@ subroutine grid_mechanical_FEM_init
    u_current,u_lastInc
  PetscInt, dimension(0:worldsize-1) :: localK
  integer(HID_T) :: fileHandle, groupHandle
-  character(len=pStringLen) :: &
-    fileName
  class(tNode), pointer :: &
    num_grid, &
    debug_grid
@ -234,8 +232,7 @@ subroutine grid_mechanical_FEM_init
  restartRead: if (interface_restartInc > 0) then
    print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'

-    write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
-    fileHandle  = HDF5_openFile(fileName)
+    fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
    groupHandle = HDF5_openGroup(fileHandle,'solver')

    call HDF5_read(groupHandle,P_aim,        'P_aim')
@ -422,7 +419,7 @@ subroutine grid_mechanical_FEM_restartWrite
  PetscErrorCode :: ierr
  integer(HID_T) :: fileHandle, groupHandle
  PetscScalar, dimension(:,:,:,:), pointer :: u_current,u_lastInc
-  character(len=pStringLen) :: fileName
+

  call DMDAVecGetArrayF90(mechanical_grid,solution_current,u_current,ierr)
  CHKERRQ(ierr)
@ -431,8 +428,7 @@ subroutine grid_mechanical_FEM_restartWrite

  print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)

-  write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
-  fileHandle  = HDF5_openFile(fileName,'w')
+  fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
  groupHandle = HDF5_addGroup(fileHandle,'solver')

  call HDF5_write(groupHandle,P_aim,        'P_aim')
--- a/src/grid/grid_mech_spectral_basic.f90
+++ b/src/grid/grid_mech_spectral_basic.f90
@ -99,8 +99,6 @@ subroutine grid_mechanical_spectral_basic_init
  PetscInt, dimension(0:worldsize-1) :: localK
  integer(HID_T) :: fileHandle, groupHandle
  integer        :: fileUnit
-  character(len=pStringLen) :: &
-    fileName
  class (tNode), pointer :: &
    num_grid, &
    debug_grid
@ -182,8 +180,7 @@ subroutine grid_mechanical_spectral_basic_init
  restartRead: if (interface_restartInc > 0) then
    print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'

-    write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
-    fileHandle  = HDF5_openFile(fileName)
+    fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
    groupHandle = HDF5_openGroup(fileHandle,'solver')

    call HDF5_read(groupHandle,P_aim,        'P_aim')
@ -365,14 +362,12 @@ subroutine grid_mechanical_spectral_basic_restartWrite
  PetscErrorCode :: ierr
  integer(HID_T) :: fileHandle, groupHandle
  PetscScalar, dimension(:,:,:,:), pointer :: F
-  character(len=pStringLen) :: fileName

  call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)

  print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)

-  write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
-  fileHandle  = HDF5_openFile(fileName,'w')
+  fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
  groupHandle = HDF5_addGroup(fileHandle,'solver')

  call HDF5_write(groupHandle,P_aim,        'P_aim')
--- a/src/grid/grid_mech_spectral_polarisation.f90
+++ b/src/grid/grid_mech_spectral_polarisation.f90
@ -112,8 +112,6 @@ subroutine grid_mechanical_spectral_polarisation_init
  PetscInt, dimension(0:worldsize-1) :: localK
  integer(HID_T) :: fileHandle, groupHandle
  integer        :: fileUnit
-  character(len=pStringLen) :: &
-    fileName
  class (tNode), pointer :: &
    num_grid, &
    debug_grid
@ -204,8 +202,7 @@ subroutine grid_mechanical_spectral_polarisation_init
  restartRead: if (interface_restartInc > 0) then
    print'(/,a,i0,a)', ' reading restart data of increment ', interface_restartInc, ' from file'

-    write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
-    fileHandle  = HDF5_openFile(fileName)
+    fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','r')
    groupHandle = HDF5_openGroup(fileHandle,'solver')

    call HDF5_read(groupHandle,P_aim,        'P_aim')
@ -419,7 +416,6 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
  PetscErrorCode :: ierr
  integer(HID_T) :: fileHandle, groupHandle
  PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau
-  character(len=pStringLen) :: fileName

  call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
  F     => FandF_tau(0: 8,:,:,:)
@ -427,8 +423,7 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite

  print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)

-  write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
-  fileHandle  = HDF5_openFile(fileName,'w')
+  fileHandle  = HDF5_openFile(getSolverJobName()//'_restart.hdf5','w')
  groupHandle = HDF5_addGroup(fileHandle,'solver')

  call HDF5_write(groupHandle,F_aim,        'P_aim')
--- a/src/homogenization.f90
+++ b/src/homogenization.f90
@ -451,7 +451,7 @@ subroutine homogenization_restartWrite(fileHandle)

    groupHandle(2) = HDF5_addGroup(groupHandle(1),material_name_homogenization(ho))

-    call HDF5_read(groupHandle(2),homogState(ho)%state,'omega') ! ToDo: should be done by mech
+    call HDF5_write(groupHandle(2),homogState(ho)%state,'omega') ! ToDo: should be done by mech

    call HDF5_closeGroup(groupHandle(2))

@ -478,7 +478,7 @@ subroutine homogenization_restartRead(fileHandle)

    groupHandle(2) = HDF5_openGroup(groupHandle(1),material_name_homogenization(ho))

-    call HDF5_write(groupHandle(2),homogState(ho)%state,'omega') ! ToDo: should be done by mech
+    call HDF5_read(groupHandle(2),homogState(ho)%state,'omega') ! ToDo: should be done by mech

    call HDF5_closeGroup(groupHandle(2))

--- a/src/results.f90
+++ b/src/results.f90
@ -65,7 +65,7 @@ subroutine results_init(restart)
  print*, 'https://doi.org/10.1007/s40192-017-0084-5'//IO_EOL

  if(.not. restart) then
-    resultsFile = HDF5_openFile(trim(getSolverJobName())//'.hdf5','w',.true.)
+    resultsFile = HDF5_openFile(getSolverJobName()//'.hdf5','w')
    call results_addAttribute('DADF5_version_major',0)
    call results_addAttribute('DADF5_version_minor',11)
    call results_addAttribute('DAMASK_version',DAMASKVERSION)
@ -83,7 +83,7 @@ end subroutine results_init
 !--------------------------------------------------------------------------------------------------
 subroutine results_openJobFile

-  resultsFile = HDF5_openFile(trim(getSolverJobName())//'.hdf5','a',.true.)
+  resultsFile = HDF5_openFile(getSolverJobName()//'.hdf5','a')

 end subroutine results_openJobFile

@ -289,11 +289,7 @@ subroutine results_writeScalarDataset_real(group,dataset,label,description,SIuni

  groupHandle = results_openGroup(group)

-#ifdef PETSc
-  call HDF5_write(groupHandle,dataset,label,.true.)
-#else
-  call HDF5_write(groupHandle,dataset,label,.false.)
-#endif
+  call HDF5_write(groupHandle,dataset,label)

  if (HDF5_objectExists(groupHandle,label)) &
    call HDF5_addAttribute(groupHandle,'Description',description,label)
@ -320,11 +316,7 @@ subroutine results_writeVectorDataset_real(group,dataset,label,description,SIuni

  groupHandle = results_openGroup(group)

-#ifdef PETSc
-  call HDF5_write(groupHandle,dataset,label,.true.)
-#else
-  call HDF5_write(groupHandle,dataset,label,.false.)
-#endif
+  call HDF5_write(groupHandle,dataset,label)

  if (HDF5_objectExists(groupHandle,label)) &
    call HDF5_addAttribute(groupHandle,'Description',description,label)
@ -362,7 +354,7 @@ subroutine results_writeTensorDataset_real(group,dataset,label,description,SIuni
  endif

  if(transposed_) then
-    if(size(dataset,1) /= size(dataset,2)) call IO_error(0,ext_msg='transpose non-symmetric tensor')
+    if(size(dataset,1) /= size(dataset,2)) error stop 'transpose non-symmetric tensor'
    allocate(dataset_transposed,mold=dataset)
    do i=1,size(dataset_transposed,3)
      dataset_transposed(:,:,i) = transpose(dataset(:,:,i))
@ -373,11 +365,7 @@ subroutine results_writeTensorDataset_real(group,dataset,label,description,SIuni

  groupHandle = results_openGroup(group)

-#ifdef PETSc
-  call HDF5_write(groupHandle,dataset_transposed,label,.true.)
-#else
-  call HDF5_write(groupHandle,dataset_transposed,label,.false.)
-#endif
+  call HDF5_write(groupHandle,dataset_transposed,label)

  if (HDF5_objectExists(groupHandle,label)) &
    call HDF5_addAttribute(groupHandle,'Description',description,label)
@ -405,11 +393,7 @@ subroutine results_writeVectorDataset_int(group,dataset,label,description,SIunit

  groupHandle = results_openGroup(group)

-#ifdef PETSc
-  call HDF5_write(groupHandle,dataset,label,.true.)
-#else
-  call HDF5_write(groupHandle,dataset,label,.false.)
-#endif
+  call HDF5_write(groupHandle,dataset,label)

  if (HDF5_objectExists(groupHandle,label)) &
    call HDF5_addAttribute(groupHandle,'Description',description,label)
@ -437,11 +421,7 @@ subroutine results_writeTensorDataset_int(group,dataset,label,description,SIunit

  groupHandle = results_openGroup(group)

-#ifdef PETSc
-  call HDF5_write(groupHandle,dataset,label,.true.)
-#else
-  call HDF5_write(groupHandle,dataset,label,.false.)
-#endif
+  call HDF5_write(groupHandle,dataset,label)

  if (HDF5_objectExists(groupHandle,label)) &
    call HDF5_addAttribute(groupHandle,'Description',description,label)
@ -577,7 +557,7 @@ subroutine results_mapping_phase(phaseAt,memberAtLocal,label)

 !--------------------------------------------------------------------------------------------------
 ! write the components of the compound type individually
-  call h5pset_preserve_f(plist_id, .TRUE., hdferr)
+  call h5pset_preserve_f(plist_id, .true., hdferr)
  if(hdferr < 0) error stop 'HDF5 error'

  loc_id = results_openGroup('/mapping')
@ -733,7 +713,8 @@ subroutine results_mapping_homogenization(homogenizationAt,memberAtLocal,label)

 !--------------------------------------------------------------------------------------------------
 ! write the components of the compound type individually
-  call h5pset_preserve_f(plist_id, .TRUE., hdferr)
+  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, 'homogenization', dtype_id, filespace_id, dset_id, hdferr)