Merge branch '250-configmaterial-material_add-simplifications' into 'development'
several improvements to ConfigMaterial and Config Closes #250 See merge request damask/DAMASK!714
This commit is contained in:
Daniel Otto de Mentock
commit
4ae3274ac4
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@ -2,6 +2,7 @@ import copy
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from io import StringIO
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from collections.abc import Iterable
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import abc
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import platform
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from typing import Optional, Union, Dict, Any, Type, TypeVar
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import numpy as np
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@ -69,13 +70,30 @@ class Config(dict):
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**kwargs: arbitray keyword-value pairs, optional
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Top level entries of the configuration.
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"""
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if isinstance(config,str):
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kwargs.update(yaml.load(config, Loader=SafeLoader))
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elif isinstance(config,dict):
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kwargs.update(config)
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Notes
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-----
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Values given as keyword-value pairs take precedence
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over entries with the same keyword in 'config'.
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"""
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if int(platform.python_version_tuple()[1]) >= 9:
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if isinstance(config,str):
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kwargs = yaml.load(config, Loader=SafeLoader) | kwargs
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elif isinstance(config,dict):
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kwargs = config | kwargs # type: ignore
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super().__init__(**kwargs)
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else:
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if isinstance(config,str):
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c = yaml.load(config, Loader=SafeLoader)
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elif isinstance(config,dict):
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c = config.copy()
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else:
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c = {}
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c.update(kwargs)
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super().__init__(**c)
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super().__init__(**kwargs)
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def __repr__(self) -> str:
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"""
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@ -1,4 +1,4 @@
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from typing import Optional, Union, Sequence, Dict, Any, Collection
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from typing import Optional, Union, Sequence, Dict, Any, List
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import numpy as np
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import h5py
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@ -8,6 +8,7 @@ from . import Config
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from . import Rotation
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from . import Orientation
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from . import util
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from . import tensor
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from . import Table
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@ -23,8 +24,10 @@ class ConfigMaterial(Config):
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"""
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def __init__(self,
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config: Optional[Dict[str, Any]] = None,
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**kwargs):
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config: Optional[Union[str,Dict[str,Any]]] = None,*,
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homogenization: Optional[Dict[str,Dict]] = None,
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phase: Optional[Dict[str,Dict]] = None,
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material: Optional[List[Dict[str,Any]]] = None):
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"""
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New material configuration.
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@ -32,16 +35,23 @@ class ConfigMaterial(Config):
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----------
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config : dict or str, optional
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Material configuration. String needs to be valid YAML.
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Defaults to None, in which case empty entries for
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any missing material, homogenization, and phase entry are created.
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kwargs : key=value pairs, optional
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Initial content specified as pairs of key=value.
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homogenization : dict, optional
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Homogenization configuration.
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Defaults to an empty dict if 'config' is not given.
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phase : dict, optional
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Phase configuration.
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Defaults to an empty dict if 'config' is not given.
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material : dict, optional
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Materialpoint configuration.
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Defaults to an empty list if 'config' is not given.
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"""
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default: Collection
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if config is None:
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for section, default in {'material':[],'homogenization':{},'phase':{}}.items():
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if section not in kwargs: kwargs.update({section:default})
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kwargs: Dict[str,Union[Dict[str,Dict],List[Dict[str,Any]]]] = {}
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for arg,value in zip(['homogenization','phase','material'],[homogenization,phase,material]):
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if value is None and config is None:
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kwargs[arg] = [] if arg == 'material' else {}
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elif value is not None:
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kwargs[arg] = value
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super().__init__(config,**kwargs)
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@ -170,8 +180,12 @@ class ConfigMaterial(Config):
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@staticmethod
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def from_table(table: Table,
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**kwargs) -> 'ConfigMaterial':
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def from_table(table: Table,*,
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homogenization: Optional[Union[str,StrSequence]] = None,
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phase: Optional[Union[str,StrSequence]] = None,
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v: Optional[Union[str,FloatSequence]] = None,
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O: Optional[Union[str,FloatSequence]] = None,
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V_e: Optional[Union[str,FloatSequence]] = None) -> 'ConfigMaterial':
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"""
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Generate from an ASCII table.
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@ -179,16 +193,33 @@ class ConfigMaterial(Config):
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----------
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table : damask.Table
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Table that contains material information.
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**kwargs
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Keyword arguments where the key is the property name and
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the value specifies either the label of the data column in the table
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or a constant value.
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homogenization: (array-like) of str, optional
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Homogenization label.
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phase: (array-like) of str, optional
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Phase label (per constituent).
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v: (array-like) of float or str, optional
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Constituent volume fraction (per constituent).
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Defaults to 1/N_constituent.
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O: (array-like) of damask.Rotation or np.array/list of shape(4) or str, optional
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Orientation as unit quaternion (per constituent).
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V_e: (array-like) of np.array/list of shape(3,3) or str, optional
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Left elastic stretch (per constituent).
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Returns
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-------
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new : damask.ConfigMaterial
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Material configuration from values in table.
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Notes
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-----
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If the value of an argument is a string that is a column label,
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data from the table is used to fill the corresponding entry in
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the material configuration. Otherwise, the value is used directly.
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First index of array-like values that are defined per constituent
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runs over materials, whereas second index runs over constituents.
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Examples
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--------
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>>> import damask
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@ -230,15 +261,16 @@ class ConfigMaterial(Config):
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phase: {Aluminum: null, Steel: null}
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"""
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kwargs_ = {k:table.get(v) if v in table.labels else np.atleast_2d([v]*len(table)).T for k,v in kwargs.items()}
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kwargs = {}
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for arg,val in zip(['homogenization','phase','v','O','V_e'],[homogenization,phase,v,O,V_e]):
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if val is not None:
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kwargs[arg] = table.get(val) if val in table.labels else np.atleast_2d([val]*len(table)).T # type: ignore
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_,idx = np.unique(np.hstack(list(kwargs_.values())),return_index=True,axis=0)
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_,idx = np.unique(np.hstack(list(kwargs.values())),return_index=True,axis=0)
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idx = np.sort(idx)
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kwargs_ = {k:np.atleast_1d(v[idx].squeeze()) for k,v in kwargs_.items()}
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for what in ['phase','homogenization']:
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if what not in kwargs_: kwargs_[what] = what+'_label'
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kwargs = {k:np.atleast_1d(v[idx].squeeze()) for k,v in kwargs.items()}
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return ConfigMaterial().material_add(**kwargs_)
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return ConfigMaterial().material_add(**kwargs)
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@property
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@ -434,7 +466,7 @@ class ConfigMaterial(Config):
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Phase label (per constituent).
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v: (array-like) of float, optional
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Constituent volume fraction (per constituent).
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Defaults to 1/N_constituents
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Defaults to 1/N_constituent.
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O: (array-like) of damask.Rotation or np.array/list of shape(4), optional
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Orientation as unit quaternion (per constituent).
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V_e: (array-like) of np.array/list of shape(3,3), optional
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@ -527,49 +559,48 @@ class ConfigMaterial(Config):
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phase: {Austenite: null, Ferrite: null}
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"""
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kwargs = {}
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for keyword,value in zip(['homogenization','phase','v','O','V_e'],[homogenization,phase,v,O,V_e]):
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if value is not None: kwargs[keyword] = value
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_constituent_properties = ['phase','O','v','V_e']
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_dim = {'O':(4,),'V_e':(3,3,)}
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_ex = dict((k, -len(v)) for k, v in _dim.items())
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dim = {'O':(4,),'V_e':(3,3,)}
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ex = dict((keyword, -len(val)) for keyword,val in dim.items())
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N_materials,N_constituents = 1,1
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shaped : Dict[str, Union[None,np.ndarray]] = \
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{'v': None,
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'phase': None,
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'homogenization': None,
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}
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for arg,value in kwargs.items():
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shaped[arg] = np.array(value)
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s = shaped[arg].shape[:_ex.get(arg,None)] # type: ignore
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shape = {}
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for arg,val in zip(['homogenization','phase','v','O','V_e'],[homogenization,phase,v,O,V_e]):
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if val is None: continue
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shape[arg] = np.array(val)
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s = shape[arg].shape[:ex.get(arg,None)] # type: ignore
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N_materials = max(N_materials,s[0]) if len(s)>0 else N_materials
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N_constituents = max(N_constituents,s[1]) if len(s)>1 else N_constituents
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shaped['v'] = np.array(1./N_constituents) if shaped['v'] is None else shaped['v']
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shape['v'] = np.array(shape.get('v',1./N_constituents),float)
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mat: Sequence[dict] = [{'constituents':[{} for _ in range(N_constituents)]} for _ in range(N_materials)]
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for k,v in shaped.items():
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target = (N_materials,N_constituents) + _dim.get(k,())
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obj = np.broadcast_to(np.array(v).reshape(util.shapeshifter(() if v is None else v.shape,
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target,
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mode = 'right')),
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target)
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for k,v in shape.items():
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target = (N_materials,N_constituents) + dim.get(k,())
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broadcasted = np.broadcast_to(np.array(v).reshape(util.shapeshifter(np.array(v).shape,target,'right')),target)
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if k == 'v':
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if np.min(broadcasted) < 0 or np.max(broadcasted) > 1:
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raise ValueError('volume fraction "v" out of range')
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if len(np.atleast_1d(broadcasted)) > 1:
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total = np.sum(broadcasted,axis=-1)
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if np.min(total) < 0 or np.max(total) > 1:
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raise ValueError('volume fraction "v" out of range')
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if k == 'O' and not np.allclose(1.0,np.linalg.norm(broadcasted,axis=-1)):
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raise ValueError('orientation "O" is not a unit quaterion')
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elif k == 'V_e' and not np.allclose(broadcasted,tensor.symmetric(broadcasted)):
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raise ValueError('elastic stretch "V_e" is not symmetric')
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for i in range(N_materials):
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if k in _constituent_properties:
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for j in range(N_constituents):
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mat[i]['constituents'][j][k] = obj[i,j].item() if isinstance(obj[i,j],np.generic) else obj[i,j]
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if k == 'homogenization':
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mat[i][k] = broadcasted[i,0]
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else:
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mat[i][k] = obj[i,0].item() if isinstance(obj[i,0],np.generic) else obj[i,0]
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for j in range(N_constituents):
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mat[i]['constituents'][j][k] = broadcasted[i,j]
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dup = self.copy()
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dup['material'] = dup['material'] + mat if 'material' in dup else mat
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for what in [item for item in ['phase','homogenization'] if shaped[item] is not None]:
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for k in np.unique(shaped[what]): # type: ignore
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for what in [item for item in ['phase','homogenization'] if item in shape]:
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for k in np.unique(shape[what]): # type: ignore
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if k not in dup[what]: dup[what][str(k)] = None
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return dup
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@ -7,6 +7,17 @@ from damask import Orientation
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class TestConfig:
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def test_init_keyword(self):
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assert Config(p=4)['p'] == 4
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@pytest.mark.parametrize('config',[{'p':1},'{p: 1}'])
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def test_init_config(self,config):
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assert Config(config)['p'] == 1
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@pytest.mark.parametrize('config',[{'p':1},'{p: 1}'])
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def test_init_both(self,config):
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assert Config(config,p=2)['p'] == 2
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@pytest.mark.parametrize('flow_style',[None,True,False])
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def test_load_save_str(self,tmp_path,flow_style):
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config = Config()
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@ -36,7 +47,6 @@ class TestConfig:
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assert (config | Config(dummy)).delete({ 'hello':1,'foo':2 }) == config
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assert (config | Config(dummy)).delete(Config({'hello':1 })) == config | {'foo':'bar'}
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def test_repr(self,tmp_path):
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config = Config()
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config['A'] = 1
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@ -16,6 +16,27 @@ def ref_path(ref_path_base):
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class TestConfigMaterial:
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def test_init_empty(self):
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c = ConfigMaterial()
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assert len(c) == 3
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assert c['homogenization'] == {}
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assert c['phase'] == {}
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assert c['material'] == []
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def test_init_d(self):
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c = ConfigMaterial(config={'phase':4})
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assert len(c) == 1
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assert c['phase'] == 4
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@pytest.mark.parametrize('kwargs',[{'homogenization':{'SX':{}}},
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{'phase':{'Aluminum':{}}},
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{'material':[{'A':1},{'B':2}]}])
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def test_init_some(self,kwargs):
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c = ConfigMaterial(**kwargs)
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assert len(c) == 3
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for k,v in kwargs.items():
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if k in kwargs: assert v == kwargs[k]
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@pytest.mark.parametrize('fname',[None,'test.yaml'])
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def test_load_save(self,ref_path,tmp_path,fname):
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reference = ConfigMaterial.load(ref_path/'material.yaml')
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@ -88,14 +109,14 @@ class TestConfigMaterial:
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def test_from_table(self):
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N = np.random.randint(3,10)
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a = np.vstack((np.hstack((np.arange(N),np.arange(N)[::-1])),
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np.ones(N*2),np.zeros(N*2),np.ones(N*2),np.ones(N*2),
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np.zeros(N*2),np.ones(N*2),np.zeros(N*2),np.zeros(N*2),
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np.ones(N*2),
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)).T
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t = Table({'varying':1,'constant':4,'ones':1},a)
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c = ConfigMaterial.from_table(t,**{'phase':'varying','O':'constant','homogenization':'ones'})
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assert len(c['material']) == N
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for i,m in enumerate(c['material']):
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assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all()
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assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [0,1,0,0]).all()
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def test_updated_dicts(self,ref_path):
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m1 = ConfigMaterial().material_add(phase=['Aluminum'],O=[1.0,0.0,0.0,0.0],homogenization='SX')
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@ -109,14 +130,14 @@ class TestConfigMaterial:
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def test_from_table_with_constant(self):
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N = np.random.randint(3,10)
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a = np.vstack((np.hstack((np.arange(N),np.arange(N)[::-1])),
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np.ones(N*2),np.zeros(N*2),np.ones(N*2),np.ones(N*2),
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np.zeros(N*2),np.ones(N*2),np.zeros(N*2),np.zeros(N*2),
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np.ones(N*2),
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)).T
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t = Table({'varying':1,'constant':4,'ones':1},a)
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c = ConfigMaterial.from_table(t,**{'phase':'varying','O':'constant','homogenization':1})
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assert len(c['material']) == N
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for i,m in enumerate(c['material']):
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assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [1,0,1,1]).all()
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assert m['homogenization'] == 1 and (m['constituents'][0]['O'] == [0,1,0,0]).all()
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@pytest.mark.parametrize('N,n,kw',[
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(1,1,{'phase':'Gold',
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@ -137,6 +158,19 @@ class TestConfigMaterial:
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assert len(m['material']) == N
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assert len(m['material'][0]['constituents']) == n
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@pytest.mark.parametrize('shape',[(),(4,),(5,2)])
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@pytest.mark.parametrize('kw',[{'V_e':np.random.rand(3,3)},
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{'O':np.random.rand(4)},
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{'v':np.array(2)}])
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def test_material_add_invalid(self,kw,shape):
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kw = {arg:np.broadcast_to(val,shape+val.shape) for arg,val in kw.items()}
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with pytest.raises(ValueError):
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ConfigMaterial().material_add(**kw)
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@pytest.mark.parametrize('v',[2,np.ones(3)*2,np.ones((2,2))])
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def test_material_add_invalid_v(self,v):
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with pytest.raises(ValueError):
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ConfigMaterial().material_add(v=v)
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@pytest.mark.parametrize('cell_ensemble_data',[None,'CellEnsembleData'])
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def test_load_DREAM3D(self,ref_path,cell_ensemble_data):
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