diff --git a/src/pymatlib/core/yaml_parser.py b/src/pymatlib/core/yaml_parser.py
index 23fb778dc1791cea396c2dde41a0170ab8c5f443..779b4d89ec9757b24ed3625db6d6fddefca389ee 100644
--- a/src/pymatlib/core/yaml_parser.py
+++ b/src/pymatlib/core/yaml_parser.py
@@ -33,6 +33,7 @@ class MaterialConfigParser:
'latent_heat_of_vaporization',
'specific_enthalpy',
'surface_tension',
+ 'temperature',
'temperature_array',
'thermal_diffusivity',
'thermal_expansion_coefficient',
@@ -259,7 +260,7 @@ class MaterialConfigParser:
prop_array = prop_array * conversion_factors[prop_name]'''
# 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
material_property = interpolate_property(T, temp_array, prop_array)
@@ -270,7 +271,9 @@ class MaterialConfigParser:
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)
+ 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:
raise ValueError(f"Length mismatch in {prop_name}: key and val arrays must have same length")
# 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
material_property = interpolate_property(T, key_array, val_array)
@@ -294,7 +297,9 @@ class MaterialConfigParser:
alloy.energy_density_temperature_array = key_array
alloy.energy_density_array = val_array
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:
"""Process temperature key definition"""
@@ -331,6 +336,36 @@ class MaterialConfigParser:
processed_key.append(float(k))
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]):
@@ -409,48 +444,44 @@ class MaterialConfigParser:
# Get dependencies for selected method
method_dependencies = dependencies[prop_name][method]
- # Process dependencies first if they're marked for computation
- if prop_name == 'energy_density':
- 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 dependencies
+ self._process_dependencies(alloy, prop_name, method_dependencies, T)
- # Process energy_density_temperature_array
- edta = self.config['properties']['energy_density_temperature_array']
- alloy.energy_density_temperature_array = self._process_edta(edta)
+ # Compute property
+ material_property = computation_methods[prop_name][method]()
+ setattr(alloy, prop_name, material_property)
- # Process other dependencies
- for dep in method_dependencies:
- if hasattr(alloy, dep) and getattr(alloy, dep) is None:
+ # Handle special case for energy_density
+ if prop_name == 'energy_density' and isinstance(T, sp.Symbol):
+ 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']:
dep_config = self.config['properties'][dep]
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)
# Verify all dependencies are available
- missing_deps = [dep for dep in method_dependencies
- if not hasattr(alloy, dep) or getattr(alloy, dep) is None]
- # print(f"missing_deps: {missing_deps}")
+ missing_deps = [dep for dep in dependencies if getattr(alloy, dep, None) is None]
if missing_deps:
raise ValueError(f"Cannot compute {prop_name}. Missing dependencies: {missing_deps}")
- # Compute property
- material_property = computation_methods[prop_name][method]()
- setattr(alloy, prop_name, material_property)
-
- # Handle special case for energy_density arrays and phase points
- if prop_name == 'energy_density':
- # Check if any dependency is a MaterialProperty
- deps_to_check = [getattr(alloy, dep) for dep in method_dependencies if hasattr(alloy, dep)]
- if any(isinstance(dep, MaterialProperty) for dep in deps_to_check):
- # if any(isinstance(dep, MaterialProperty) for dep in [alloy.density, alloy.heat_capacity, alloy.latent_heat_of_fusion]):
- if hasattr(alloy, 'energy_density_temperature_array') and len(alloy.energy_density_temperature_array) > 0:
- # alloy.energy_density_temperature_array = alloy.temperature_array
- alloy.energy_density_array = np.array([
- material_property.evalf(T, temp) for temp in alloy.energy_density_temperature_array
- ])
- alloy.energy_density_solidus = material_property.evalf(T, alloy.temperature_solidus)
- alloy.energy_density_liquidus = material_property.evalf(T, alloy.temperature_liquidus)
+ def _handle_energy_density(self, alloy: Alloy, material_property: MaterialProperty, T: sp.Symbol, dependencies: List[str]):
+ if not isinstance(T, sp.Symbol):
+ 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)]
+ if any(isinstance(dep, MaterialProperty) for dep in deps_to_check):
+ 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 with symbolic T")
+ # Process energy_density_temperature_array
+ edta = self.config['properties']['energy_density_temperature_array']
+ alloy.energy_density_temperature_array = self._process_edta(edta)
+ if len(alloy.energy_density_temperature_array) >= 2:
+ alloy.energy_density_array = np.vectorize(lambda temp: material_property.evalf(T, temp))(alloy.energy_density_temperature_array)
+ 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:
"""Process temperature array definition with format (start, end, points/delta)"""
@@ -472,7 +503,7 @@ class MaterialConfigParser:
delta = float(step)
return np.arange(start, end + delta/2, delta) # delta/2 ensures end point inclusion
else:
- # Handle as points (int)
+ # Handle as points (int)
points = int(step)
if points <= 0:
raise ValueError(f"Number of points must be a positive integer, got {points}")