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Commit 4797e6e0 authored by Rahil Doshi's avatar Rahil Doshi
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Refactor and enhance property computation and data processing in yaml_parser.py

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Pipeline #74982 passed
Stage: test
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src/pymatlib/core/yaml_parser.py
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...@@ -33,6 +33,7 @@ class MaterialConfigParser: ...@@ -33,6 +33,7 @@ class MaterialConfigParser:
'latent_heat_of_vaporization', 'latent_heat_of_vaporization',
'specific_enthalpy', 'specific_enthalpy',
'surface_tension', 'surface_tension',
'temperature',
'temperature_array', 'temperature_array',
'thermal_diffusivity', 'thermal_diffusivity',
'thermal_expansion_coefficient', 'thermal_expansion_coefficient',
...@@ -259,7 +260,7 @@ class MaterialConfigParser: ...@@ -259,7 +260,7 @@ class MaterialConfigParser:
prop_array = prop_array * conversion_factors[prop_name]''' prop_array = prop_array * conversion_factors[prop_name]'''
# Store temperature array if not already set # Store temperature array if not already set
if not hasattr(alloy, 'temperature_array') or len(alloy.temperature_array) == 0: '''if not hasattr(alloy, 'temperature_array') or len(alloy.temperature_array) == 0:
alloy.temperature_array = temp_array alloy.temperature_array = temp_array
material_property = interpolate_property(T, temp_array, prop_array) material_property = interpolate_property(T, temp_array, prop_array)
...@@ -270,7 +271,9 @@ class MaterialConfigParser: ...@@ -270,7 +271,9 @@ class MaterialConfigParser:
alloy.energy_density_temperature_array = temp_array alloy.energy_density_temperature_array = temp_array
alloy.energy_density_array = prop_array alloy.energy_density_array = prop_array
alloy.energy_density_solidus = material_property.evalf(T, alloy.temperature_solidus) alloy.energy_density_solidus = material_property.evalf(T, alloy.temperature_solidus)
alloy.energy_density_liquidus = material_property.evalf(T, alloy.temperature_liquidus) alloy.energy_density_liquidus = material_property.evalf(T, alloy.temperature_liquidus)'''
self._process_property_data(alloy, prop_name, T, temp_array, prop_array)
######################################################################################################################## ########################################################################################################################
...@@ -283,7 +286,7 @@ class MaterialConfigParser: ...@@ -283,7 +286,7 @@ class MaterialConfigParser:
raise ValueError(f"Length mismatch in {prop_name}: key and val arrays must have same length") raise ValueError(f"Length mismatch in {prop_name}: key and val arrays must have same length")
# Store temperature array if not already set # Store temperature array if not already set
if not hasattr(alloy, 'temperature_array') or len(alloy.temperature_array) == 0: '''if not hasattr(alloy, 'temperature_array') or len(alloy.temperature_array) == 0:
alloy.temperature_array = key_array alloy.temperature_array = key_array
material_property = interpolate_property(T, key_array, val_array) material_property = interpolate_property(T, key_array, val_array)
...@@ -294,7 +297,9 @@ class MaterialConfigParser: ...@@ -294,7 +297,9 @@ class MaterialConfigParser:
alloy.energy_density_temperature_array = key_array alloy.energy_density_temperature_array = key_array
alloy.energy_density_array = val_array alloy.energy_density_array = val_array
alloy.energy_density_solidus = material_property.evalf(T, alloy.temperature_solidus) alloy.energy_density_solidus = material_property.evalf(T, alloy.temperature_solidus)
alloy.energy_density_liquidus = material_property.evalf(T, alloy.temperature_liquidus) alloy.energy_density_liquidus = material_property.evalf(T, alloy.temperature_liquidus)'''
self._process_property_data(alloy, prop_name, T, key_array, val_array)
def _process_key_definition(self, key_def, val_array, alloy: Alloy) -> np.ndarray: def _process_key_definition(self, key_def, val_array, alloy: Alloy) -> np.ndarray:
"""Process temperature key definition""" """Process temperature key definition"""
...@@ -331,6 +336,36 @@ class MaterialConfigParser: ...@@ -331,6 +336,36 @@ class MaterialConfigParser:
processed_key.append(float(k)) processed_key.append(float(k))
return np.array(processed_key, dtype=float) return np.array(processed_key, dtype=float)
########################################################################################################################
def _process_property_data(self, alloy: Alloy, prop_name: str, T: Union[float, sp.Symbol], temp_array: np.ndarray, prop_array: np.ndarray):
if isinstance(T, sp.Symbol):
# If T is symbolic, store the full temperature array if not already set
if not hasattr(alloy, 'temperature_array') or len(alloy.temperature_array) == 0:
alloy.temperature_array = temp_array
material_property = interpolate_property(T, temp_array, prop_array)
setattr(alloy, prop_name, material_property)
print(f"_process_property_data (sp:symbol): {prop_name}")
# Store additional properties if this is energy_density
if prop_name == 'energy_density':
alloy.energy_density_temperature_array = temp_array
alloy.energy_density_array = prop_array
alloy.energy_density_solidus = material_property.evalf(T, alloy.temperature_solidus)
alloy.energy_density_liquidus = material_property.evalf(T, alloy.temperature_liquidus)
elif isinstance(T, (float, int)):
# If T is a constant, store just that value and interpolate
alloy.temperature = float(T)
material_property = interpolate_property(T, temp_array, prop_array)
setattr(alloy, prop_name, material_property)
print(f"_process_property_data (float): {prop_name}")
else:
raise ValueError(f"Unexpected type for T: {type(T)}")
######################################################################################################################## ########################################################################################################################
def _process_computed_property(self, alloy: Alloy, prop_name: str, T: Union[float, sp.Symbol]): def _process_computed_property(self, alloy: Alloy, prop_name: str, T: Union[float, sp.Symbol]):
...@@ -409,48 +444,44 @@ class MaterialConfigParser: ...@@ -409,48 +444,44 @@ class MaterialConfigParser:
# Get dependencies for selected method # Get dependencies for selected method
method_dependencies = dependencies[prop_name][method] method_dependencies = dependencies[prop_name][method]
# Process dependencies first if they're marked for computation # Process dependencies
if prop_name == 'energy_density': self._process_dependencies(alloy, prop_name, method_dependencies, T)
if 'energy_density_temperature_array' not in self.config['properties']:
raise ValueError(f"energy_density_temperature_array must be defined when energy_density is computed")
# Process energy_density_temperature_array # Compute property
edta = self.config['properties']['energy_density_temperature_array'] material_property = computation_methods[prop_name][method]()
alloy.energy_density_temperature_array = self._process_edta(edta) setattr(alloy, prop_name, material_property)
# Process other dependencies # Handle special case for energy_density
for dep in method_dependencies: if prop_name == 'energy_density' and isinstance(T, sp.Symbol):
if hasattr(alloy, dep) and getattr(alloy, dep) is None: self._handle_energy_density(alloy, material_property, T, method_dependencies)
def _process_dependencies(self, alloy: Alloy, prop_name: str, dependencies: List[str], T: Union[float, sp.Symbol]):
for dep in dependencies:
if getattr(alloy, dep, None) is None:
if dep in self.config['properties']: if dep in self.config['properties']:
dep_config = self.config['properties'][dep] dep_config = self.config['properties'][dep]
if dep_config == 'compute' or (isinstance(dep_config, dict) and 'compute' in dep_config): if dep_config == 'compute' or (isinstance(dep_config, dict) and 'compute' in dep_config):
print(f"prop_name, dependencies[prop_name], dep: {prop_name, dependencies[prop_name], dep}")
self._process_computed_property(alloy, dep, T) self._process_computed_property(alloy, dep, T)
# Verify all dependencies are available # Verify all dependencies are available
missing_deps = [dep for dep in method_dependencies missing_deps = [dep for dep in dependencies if getattr(alloy, dep, None) is None]
if not hasattr(alloy, dep) or getattr(alloy, dep) is None]
# print(f"missing_deps: {missing_deps}")
if missing_deps: if missing_deps:
raise ValueError(f"Cannot compute {prop_name}. Missing dependencies: {missing_deps}") raise ValueError(f"Cannot compute {prop_name}. Missing dependencies: {missing_deps}")
# Compute property def _handle_energy_density(self, alloy: Alloy, material_property: MaterialProperty, T: sp.Symbol, dependencies: List[str]):
material_property = computation_methods[prop_name][method]() if not isinstance(T, sp.Symbol):
setattr(alloy, prop_name, material_property) raise ValueError("_handle_energy_density should only be called with symbolic T")
deps_to_check = [getattr(alloy, dep) for dep in dependencies if hasattr(alloy, dep)]
# Handle special case for energy_density arrays and phase points if any(isinstance(dep, MaterialProperty) for dep in deps_to_check):
if prop_name == 'energy_density': if 'energy_density_temperature_array' not in self.config['properties']:
# Check if any dependency is a MaterialProperty raise ValueError(f"energy_density_temperature_array must be defined when energy_density is computed with symbolic T")
deps_to_check = [getattr(alloy, dep) for dep in method_dependencies if hasattr(alloy, dep)] # Process energy_density_temperature_array
if any(isinstance(dep, MaterialProperty) for dep in deps_to_check): edta = self.config['properties']['energy_density_temperature_array']
# if any(isinstance(dep, MaterialProperty) for dep in [alloy.density, alloy.heat_capacity, alloy.latent_heat_of_fusion]): alloy.energy_density_temperature_array = self._process_edta(edta)
if hasattr(alloy, 'energy_density_temperature_array') and len(alloy.energy_density_temperature_array) > 0: if len(alloy.energy_density_temperature_array) >= 2:
# alloy.energy_density_temperature_array = alloy.temperature_array alloy.energy_density_array = np.vectorize(lambda temp: material_property.evalf(T, temp))(alloy.energy_density_temperature_array)
alloy.energy_density_array = np.array([ alloy.energy_density_solidus = material_property.evalf(T, alloy.temperature_solidus)
material_property.evalf(T, temp) for temp in alloy.energy_density_temperature_array alloy.energy_density_liquidus = material_property.evalf(T, alloy.temperature_liquidus)
])
alloy.energy_density_solidus = material_property.evalf(T, alloy.temperature_solidus)
alloy.energy_density_liquidus = material_property.evalf(T, alloy.temperature_liquidus)
def _process_edta(self, array_def: str) -> np.ndarray: def _process_edta(self, array_def: str) -> np.ndarray:
"""Process temperature array definition with format (start, end, points/delta)""" """Process temperature array definition with format (start, end, points/delta)"""
...@@ -472,7 +503,7 @@ class MaterialConfigParser: ...@@ -472,7 +503,7 @@ class MaterialConfigParser:
delta = float(step) delta = float(step)
return np.arange(start, end + delta/2, delta) # delta/2 ensures end point inclusion return np.arange(start, end + delta/2, delta) # delta/2 ensures end point inclusion
else: else:
# Handle as points (int) # Handle as points (int)
points = int(step) points = int(step)
if points <= 0: if points <= 0:
raise ValueError(f"Number of points must be a positive integer, got {points}") raise ValueError(f"Number of points must be a positive integer, got {points}")
......
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