Merge branch 'general-config' into 'development'

General config

See merge request damask/DAMASK!245

python/damask/__init__.py

@@ -18,7 +18,8 @@ from ._lattice     import Symmetry, Lattice# noqa
 from ._orientation     import Orientation      # noqa
 from ._result          import Result           # noqa
 from ._geom            import Geom             # noqa
-from ._material    import Material         # noqa
+from ._config          import Config           # noqa
+from ._configmaterial  import ConfigMaterial   # noqa
 from .                 import solver           # noqa
 from .                 import util             # noqa
 from .                 import seeds            # noqa

python/damask/_config.py

@@ -0,0 +1,80 @@
+from io import StringIO
+import abc
+
+import yaml
+
+class NiceDumper(yaml.SafeDumper):
+    """Make YAML readable for humans."""
+
+    def write_line_break(self, data=None):
+        super().write_line_break(data)
+
+        if len(self.indents) == 1:
+            super().write_line_break()
+
+    def increase_indent(self, flow=False, indentless=False):
+        return super().increase_indent(flow, False)
+
+
+class Config(dict):
+    """YAML-based configuration."""
+
+    def __repr__(self):
+        """Show as in file."""
+        output = StringIO()
+        self.save(output)
+        output.seek(0)
+        return ''.join(output.readlines())
+
+    @classmethod
+    def load(cls,fname):
+        """
+        Load from yaml file.
+
+        Parameters
+        ----------
+        fname : file, str, or pathlib.Path
+            Filename or file for writing.
+
+        """
+        try:
+            fhandle = open(fname)
+        except TypeError:
+            fhandle = fname
+        return cls(yaml.safe_load(fhandle))
+
+    def save(self,fname,**kwargs):
+        """
+        Save to yaml file.
+
+        Parameters
+        ----------
+        fname : file, str, or pathlib.Path
+            Filename or file for writing.
+        **kwargs : dict
+            Keyword arguments parsed to yaml.dump.
+
+        """
+        try:
+            fhandle = open(fname,'w')
+        except TypeError:
+            fhandle = fname
+
+        if 'width' not in kwargs:
+            kwargs['width'] = 256
+        if 'default_flow_style' not in kwargs:
+            kwargs['default_flow_style'] = None
+        fhandle.write(yaml.dump(dict(self),Dumper=NiceDumper,**kwargs))
+
+
+    @property
+    @abc.abstractmethod
+    def is_complete(self):
+        """Check for completeness."""
+        pass
+
+    @property
+    @abc.abstractmethod
+    def is_valid(self):
+        """Check for valid file layout."""
+        pass

python/damask/_configmaterial.py

@@ -1,93 +1,60 @@
-from io import StringIO
 import copy
 
-import yaml
 import numpy as np
 
+from . import Config
 from . import Lattice
 from . import Rotation
 
-class NiceDumper(yaml.SafeDumper):
+class ConfigMaterial(Config):
-    """Make YAML readable for humans."""
-
-    def write_line_break(self, data=None):
-        super().write_line_break(data)
-
-        if len(self.indents) == 1:
-            super().write_line_break()
-
-    def increase_indent(self, flow=False, indentless=False):
-        return super().increase_indent(flow, False)
-
-
-class Material(dict):
     """Material configuration."""
 
-    def __repr__(self):
+    def save(self,fname='material.yaml',**kwargs):
-        """Show as in file."""
-        output = StringIO()
-        self.save(output)
-        output.seek(0)
-        return ''.join(output.readlines())
-
-    @staticmethod
-    def load(fname):
-        """Load from yaml file."""
-        try:
-            fhandle = open(fname)
-        except TypeError:
-            fhandle = fname
-        return Material(yaml.safe_load(fhandle))
-
-    def save(self,fname='material.yaml'):
         """
         Save to yaml file.
 
         Parameters
         ----------
-        fname : file, str, or pathlib.Path
+        fname : file, str, or pathlib.Path, optional
-            Filename or file for reading.
+            Filename or file for writing. Defaults to 'material.yaml'.
+        **kwargs : dict
+            Keyword arguments parsed to yaml.dump.
 
         """
-        try:
+        super().save(fname,**kwargs)
-            fhandle = open(fname,'w')
-        except TypeError:
-            fhandle = fname
-        fhandle.write(yaml.dump(dict(self),width=256,default_flow_style=None,Dumper=NiceDumper))
-
 
     @property
     def is_complete(self):
         """Check for completeness."""
         ok = True
-        for top_level in ['homogenization','phase','microstructure']:
+        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')
 
         if ok:
-           ok &= len(self['microstructure']) > 0
+           ok &= len(self['material']) > 0
-           if len(self['microstructure']) < 1: print('Incomplete microstructure definition')
+           if len(self['material']) < 1: print('Incomplete material definition')
 
         if ok:
             homogenization = set()
             phase          = set()
-            for i,v in enumerate(self['microstructure']):
+            for i,v in enumerate(self['material']):
                 if 'homogenization' in v:
                     homogenization.add(v['homogenization'])
                 else:
-                    print(f'No homogenization specified in microstructure {i}')
+                    print(f'No homogenization specified in material {i}')
                     ok = False
 
                 if 'constituents' in v:
                     for ii,vv in enumerate(v['constituents']):
-                        if 'orientation' not in vv:
+                        if 'O' not in vv:
-                            print('No orientation specified in constituent {ii} of microstructure {i}')
+                            print('No orientation specified in constituent {ii} of material {i}')
                             ok = False
                         if 'phase' in vv:
                             phase.add(vv['phase'])
                         else:
-                            print(f'No phase specified in constituent {ii} of microstructure {i}')
+                            print(f'No phase specified in constituent {ii} of material {i}')
                             ok = False
 
             for k,v in self['phase'].items():
@@ -125,42 +92,42 @@ class Material(dict):
                         print(f"Invalid lattice: '{s}' in phase '{k}'")
                         ok = False
 
-        if 'microstructure' in self:
+        if 'material' in self:
-            for i,v in enumerate(self['microstructure']):
+            for i,v in enumerate(self['material']):
                 if 'constituents' in v:
                     f = 0.0
                     for c in v['constituents']:
                         f+= float(c['fraction'])
-                        if 'orientation' in c:
+                        if 'O' in c:
                             try:
-                                Rotation.from_quaternion(c['orientation'])
+                                Rotation.from_quaternion(c['O'])
                             except ValueError:
-                                o = c['orientation']
+                                o = c['O']
-                                print(f"Invalid orientation: '{o}' in microstructure '{i}'")
+                                print(f"Invalid orientation: '{o}' in material '{i}'")
                                 ok = False
                     if not np.isclose(f,1.0):
-                        print(f"Invalid total fraction '{f}' in microstructure '{i}'")
+                        print(f"Invalid total fraction '{f}' in material '{i}'")
                         ok = False
 
         return ok
 
 
-    def microstructure_rename_phase(self,mapping,ID=None,constituent=None):
+    def material_rename_phase(self,mapping,ID=None,constituent=None):
         """
-        Change phase name in microstructure.
+        Change phase name in material.
 
         Parameters
         ----------
         mapping: dictionary
             Mapping from old name to new name
         ID: list of ints, optional
-            Limit renaming to selected microstructure IDs.
+            Limit renaming to selected material IDs.
         constituent: list of ints, optional
             Limit renaming to selected constituents.
 
         """
         dup = copy.deepcopy(self)
-        for i,m in enumerate(dup['microstructure']):
+        for i,m in enumerate(dup['material']):
             if ID and i not in ID: continue
             for c in m['constituents']:
                 if constituent is not None and c not in constituent: continue
@@ -171,9 +138,9 @@ class Material(dict):
         return dup
 
 
-    def microstructure_rename_homogenization(self,mapping,ID=None):
+    def material_rename_homogenization(self,mapping,ID=None):
         """
-        Change homogenization name in microstructure.
+        Change homogenization name in material.
 
         Parameters
         ----------
@@ -184,7 +151,7 @@ class Material(dict):
 
         """
         dup = copy.deepcopy(self)
-        for i,m in enumerate(dup['microstructure']):
+        for i,m in enumerate(dup['material']):
             if ID and i not in ID: continue
             try:
                 m['homogenization'] = mapping[m['homogenization']]

python/tests/reference/ConfigMaterial/material.yaml

@@ -2,32 +2,32 @@ homogenization:
   SX:
     mech: {type: none}
   Taylor:
-    mech: {type: isostrain, N_constituents: 2}
+    mech: {N_constituents: 2, type: isostrain}
 
-microstructure:
+material:
   - constituents:
       - fraction: 1.0
-        orientation: [1.0, 0.0, 0.0, 0.0]
+        O: [1.0, 0.0, 0.0, 0.0]
         phase: Aluminum
     homogenization: SX
   - constituents:
       - fraction: 1.0
-        orientation: [0.7936696712125002, -0.28765777461664166, -0.3436487135089419, 0.4113964260949434]
+        O: [0.7936696712125002, -0.28765777461664166, -0.3436487135089419, 0.4113964260949434]
         phase: Aluminum
     homogenization: SX
   - constituents:
       - fraction: 1.0
-        orientation: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
+        O: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
         phase: Aluminum
     homogenization: SX
-  - homogenization: Taylor
+  - constituents:
-    constituents:
+      - fraction: 0.5
-      - fraction: .5
+        O: [0.28645844315788244, -0.022571491243423537, -0.467933059311115, -0.8357456192708106]
-        orientation: [0.28645844315788244, -0.022571491243423537, -0.467933059311115, -0.8357456192708106]
         phase: Aluminum
-      - fraction: .5
+      - fraction: 0.5
-        orientation: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
+        O: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
         phase: Steel
+    homogenization: Taylor
 
 phase:
   Aluminum:

python/tests/test_Config.py

@@ -0,0 +1,37 @@
+import pytest
+
+from damask import Config
+
+class TestConfig:
+
+    @pytest.mark.parametrize('flow_style',[None,True,False])
+    def test_load_save_str(self,tmp_path,flow_style):
+        config = Config()
+        config['A'] = 1
+        config['B'] = [2,3]
+        config.save(tmp_path/'config.yaml',default_flow_style=flow_style)
+        assert Config.load(tmp_path/'config.yaml') == config
+
+    def test_load_save_file(self,tmp_path):
+        config = Config()
+        config['A'] = 1
+        config['B'] = [2,3]
+        with open(tmp_path/'config.yaml','w') as f:
+            config.save(f)
+        with open(tmp_path/'config.yaml') as f:
+            assert Config.load(f) == config
+
+    def test_repr(self,tmp_path):
+        config = Config()
+        config['A'] = 1
+        config['B'] = [2,3]
+        with open(tmp_path/'config.yaml','w') as f:
+            f.write(config.__repr__())
+        assert Config.load(tmp_path/'config.yaml') == config
+
+
+    def test_abstract_is_valid(self):
+        assert Config().is_valid is None
+
+    def test_abstract_is_complete(self):
+        assert Config().is_complete is None

python/tests/test_ConfigMaterial.py

@@ -0,0 +1,76 @@
+import os
+
+import pytest
+
+from damask import ConfigMaterial
+
+@pytest.fixture
+def reference_dir(reference_dir_base):
+    """Directory containing reference results."""
+    return reference_dir_base/'ConfigMaterial'
+
+
+class TestConfigMaterial:
+
+    @pytest.mark.parametrize('fname',[None,'test.yaml'])
+    def test_load_save(self,reference_dir,tmp_path,fname):
+        reference = ConfigMaterial.load(reference_dir/'material.yaml')
+        os.chdir(tmp_path)
+        if fname is None:
+            reference.save()
+            new = ConfigMaterial.load('material.yaml')
+        else:
+            reference.save(fname)
+            new = ConfigMaterial.load(fname)
+        assert reference == new
+
+    def test_valid_complete(self,reference_dir):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        assert material_config.is_valid and material_config.is_complete
+
+    def test_invalid_lattice(self,reference_dir):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        material_config['phase']['Aluminum']['lattice']='fxc'
+        assert not material_config.is_valid
+
+    def test_invalid_orientation(self,reference_dir):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        material_config['material'][0]['constituents'][0]['O']=[0,0,0,0]
+        assert not material_config.is_valid
+
+    def test_invalid_fraction(self,reference_dir):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        material_config['material'][0]['constituents'][0]['fraction']=.9
+        assert not material_config.is_valid
+
+    @pytest.mark.parametrize('item',['homogenization','phase','material'])
+    def test_incomplete_missing(self,reference_dir,item):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        del material_config[item]
+        assert not material_config.is_complete
+
+    @pytest.mark.parametrize('item',['O','phase'])
+    def test_incomplete_material_constituent(self,reference_dir,item):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        del material_config['material'][0]['constituents'][0][item]
+        assert not material_config.is_complete
+
+    def test_incomplete_material_homogenization(self,reference_dir):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        del material_config['material'][0]['homogenization']
+        assert not material_config.is_complete
+
+    def test_incomplete_phase_lattice(self,reference_dir):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        del material_config['phase']['Aluminum']['lattice']
+        assert not material_config.is_complete
+
+    def test_incomplete_wrong_phase(self,reference_dir):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        new = material_config.material_rename_phase({'Steel':'FeNbC'})
+        assert not new.is_complete
+
+    def test_incomplete_wrong_homogenization(self,reference_dir):
+        material_config = ConfigMaterial.load(reference_dir/'material.yaml')
+        new = material_config.material_rename_homogenization({'Taylor':'isostrain'})
+        assert not new.is_complete

python/tests/test_Material.py

@@ -1,61 +0,0 @@
-import os
-
-import pytest
-
-from damask import Material
-
-@pytest.fixture
-def reference_dir(reference_dir_base):
-    """Directory containing reference results."""
-    return reference_dir_base/'Material'
-
-
-class TestMaterial:
-    
-    @pytest.mark.parametrize('fname',[None,'test.yaml'])
-    def test_load_save(self,reference_dir,tmp_path,fname):
-        reference = Material.load(reference_dir/'material.yaml')
-        os.chdir(tmp_path)
-        if fname is None:
-            reference.save()
-            new = Material.load('material.yaml')
-        else:
-            reference.save(fname)
-            new = Material.load(fname)
-        assert reference == new
-
-    def test_valid_complete(self,reference_dir):
-        material_config = Material.load(reference_dir/'material.yaml')
-        assert material_config.is_valid and material_config.is_complete
-
-    def test_invalid_lattice(self,reference_dir):
-        material_config = Material.load(reference_dir/'material.yaml')
-        material_config['phase']['Aluminum']['lattice']='fxc'
-        assert not material_config.is_valid
-    
-    def test_invalid_orientation(self,reference_dir):
-        material_config = Material.load(reference_dir/'material.yaml')
-        material_config['microstructure'][0]['constituents'][0]['orientation']=[0,0,0,0]
-        assert not material_config.is_valid
-    
-    def test_invalid_fraction(self,reference_dir):
-        material_config = Material.load(reference_dir/'material.yaml')
-        material_config['microstructure'][0]['constituents'][0]['fraction']=.9
-        assert not material_config.is_valid
-    
-
-    @pytest.mark.parametrize('item',['homogenization','phase','microstructure'])
-    def test_incomplete_missing(self,reference_dir,item):
-        material_config = Material.load(reference_dir/'material.yaml')
-        del material_config[item]
-        assert not material_config.is_complete
-    
-    def test_incomplete_wrong_phase(self,reference_dir):
-        material_config = Material.load(reference_dir/'material.yaml')
-        new = material_config.microstructure_rename_phase({'Steel':'FeNbC'})
-        assert not new.is_complete
-    
-    def test_incomplete_wrong_homogenization(self,reference_dir):
-        material_config = Material.load(reference_dir/'material.yaml')
-        new = material_config.microstructure_rename_homogenization({'Taylor':'isostrain'})
-        assert not new.is_complete