diff --git a/apps/HeatEquationKernelWithMaterial.py b/apps/HeatEquationKernelWithMaterial.py
index 22a84bc3a7fa286d90eb11c2104f6625a775cde4..9daeff693c63de02f89bdb35b7e5b7e3daf3396e 100644
--- a/apps/HeatEquationKernelWithMaterial.py
+++ b/apps/HeatEquationKernelWithMaterial.py
@@ -21,7 +21,7 @@ with SourceFileGenerator() as sfg:
heat_pde_discretized = discretize(heat_pde)
heat_pde_discretized = heat_pde_discretized.args[1] + heat_pde_discretized.args[0].simplify()
- yaml_path = files('pymatlib.data.alloys.SS316L').joinpath('SS304L.yaml')
+ yaml_path = files('pymatlib.data.alloys.SS304L').joinpath('SS304L.yaml')
mat = create_alloy_from_yaml(yaml_path, u.center())
arr_container = InterpolationArrayContainer.from_material("SS304L", mat)
sfg.generate(arr_container)
diff --git a/src/pymatlib/core/models.py b/src/pymatlib/core/models.py
index 294316d9d18476c004abae58ccba7ed4b20ccf4c..d45512b86e6a005dbe3a285cbe6ef1f0b66dabc1 100644
--- a/src/pymatlib/core/models.py
+++ b/src/pymatlib/core/models.py
@@ -8,7 +8,6 @@ NumericType = TypeVar('NumericType', float, np.float32, np.float64)
# Constants
ABSOLUTE_ZERO = 0.0 # Kelvin
-DEFAULT_TOLERANCE = 1e-10
def sympy_wrapper(value: Union[sp.Expr, NumericType, ArrayTypes, MaterialProperty]) \
@@ -27,8 +26,6 @@ def sympy_wrapper(value: Union[sp.Expr, NumericType, ArrayTypes, MaterialPropert
if isinstance(value, sp.Expr):
return sp.simplify(value)
if isinstance(value, (float, np.int32, np.int64, np.float32, np.float64)): # np.floating
- # if abs(value) < DEFAULT_TOLERANCE:
- # return sp.Float(0.0)
return sp.Float(float(value))
if isinstance(value, ArrayTypes): # Handles lists, tuples, and arrays
try:
@@ -51,26 +48,6 @@ def material_property_wrapper(value: Union[sp.Expr, NumericType, ArrayTypes]) \
return MaterialProperty(wrapped_value)
-def _validate_positive(*values, names=None):
- """Validate that float values are positive."""
- if names is None:
- names = [f"Value {i+1}" for i in range(len(values))]
-
- for value, name in zip(values, names):
- if isinstance(value, float) and value <= 0:
- raise ValueError(f"{name} must be positive, got {value}")
-
-
-def _validate_non_negative(*values, names=None):
- """Validate that float values are non-negative."""
- if names is None:
- names = [f"Value {i+1}" for i in range(len(values))]
-
- for value, name in zip(values, names):
- if isinstance(value, float) and value < 0:
- raise ValueError(f"{name} cannot be negative, got {value}")
-
-
def _prepare_material_expressions(*properties):
"""Prepare expressions and collect assignments from material properties."""
sub_assignments = []
@@ -82,7 +59,6 @@ def _prepare_material_expressions(*properties):
expressions.append(prop.expr)
else:
expressions.append(sympy_wrapper(prop))
-
return expressions, sub_assignments
@@ -111,13 +87,6 @@ def density_by_thermal_expansion(
raise ValueError(f"Temperature cannot be below absolute zero ({ABSOLUTE_ZERO}K)")
if isinstance(temperature, ArrayTypes):
raise TypeError(f"Incompatible input type for temperature. Expected float or sp.Expr, got {type(temperature)}")
- if temperature_base < ABSOLUTE_ZERO:
- raise ValueError(f"Base temperature cannot be below absolute zero ({ABSOLUTE_ZERO}K)")
- if density_base <= 0:
- raise ValueError("Base density must be positive")
- if isinstance(thermal_expansion_coefficient, float) and (thermal_expansion_coefficient < -3e-5 or thermal_expansion_coefficient > 0.001):
- raise ValueError(f"Thermal expansion coefficient must be between -3e-5 and 0.001, got {thermal_expansion_coefficient}")
-
try:
tec_expr = thermal_expansion_coefficient.expr if isinstance(thermal_expansion_coefficient, MaterialProperty) else sympy_wrapper(thermal_expansion_coefficient)
sub_assignments = thermal_expansion_coefficient.assignments if isinstance(thermal_expansion_coefficient, MaterialProperty) else []
@@ -145,11 +114,8 @@ def thermal_diffusivity_by_heat_conductivity(
TypeError: If incompatible input data types are provided.
ValueError: If physically impossible values are used.
"""
- _validate_positive(heat_conductivity, density, heat_capacity, names=["Heat conductivity", "Density", "Heat capacity"])
-
(k_expr, rho_expr, cp_expr), sub_assignments \
= _prepare_material_expressions(heat_conductivity, density, heat_capacity)
-
try:
thermal_diffusivity = k_expr / (rho_expr * cp_expr)
return MaterialProperty(thermal_diffusivity, sub_assignments)
@@ -164,14 +130,6 @@ def energy_density_standard(
latent_heat: Union[float, MaterialProperty]) \
-> MaterialProperty:
- # Input validation to check for incompatible data types
- if isinstance(temperature, float) and temperature < ABSOLUTE_ZERO:
- raise ValueError(f"Temperature cannot be below absolute zero ({ABSOLUTE_ZERO}K)")
-
- _validate_positive(density, heat_capacity, names=['Density', 'Heat capacity'])
-
- _validate_non_negative(latent_heat, names=['Latent heat'])
-
(density_expr, heat_capacity_expr, latent_heat_expr), sub_assignments \
= _prepare_material_expressions(density, heat_capacity, latent_heat)
@@ -193,9 +151,6 @@ def energy_density_enthalpy_based(
latent_heat: Union[float, MaterialProperty]) \
-> MaterialProperty:
- _validate_positive(density, specific_enthalpy, names=["Density", "Specific enthalpy"])
- _validate_non_negative(latent_heat, names=["Latent heat"])
-
(density_expr, specific_enthalpy_expr, latent_heat_expr), sub_assignments \
= _prepare_material_expressions(density, specific_enthalpy, latent_heat)
@@ -208,8 +163,6 @@ def energy_density_total_enthalpy(
specific_enthalpy: Union[float, MaterialProperty]) \
-> MaterialProperty:
- _validate_positive(density, specific_enthalpy, names=["Density", "Specific enthalpy"])
-
(density_expr, specific_enthalpy_expr), sub_assignments \
= _prepare_material_expressions(density, specific_enthalpy)
diff --git a/src/pymatlib/core/yaml_parser.py b/src/pymatlib/core/yaml_parser.py
index 60dcb51b42135b4c825736561b589377ba8ec69e..c00efd123322f3e68e8f41f4e58172ae827922c0 100644
--- a/src/pymatlib/core/yaml_parser.py
+++ b/src/pymatlib/core/yaml_parser.py
@@ -155,40 +155,6 @@ class MaterialConfigParser:
if missing_fields:
raise ValueError(f"Missing required fields: {', '.join(missing_fields)}")
- @staticmethod
- def _validate_property_values(properties: Dict[str, Any]) -> None:
- """
- Validate property values for type and range constraints.
- Args:
- properties (Dict[str, Any]): Dictionary of properties to validate.
- Raises:
- ValueError: If any property value is invalid.
- """
- for prop_name, prop_value in properties.items():
- BASE_PROPERTIES = {'base_temperature', 'base_density'}
- POSITIVE_PROPERTIES = {'density', 'heat_capacity', 'heat_conductivity', 'specific_enthalpy'}
- NON_NEGATIVE_PROPERTIES = {'latent_heat'}
- if prop_value is None or (isinstance(prop_value, str) and prop_value.strip() == ''):
- raise ValueError(f"Property '{prop_name}' has an empty or undefined value")
- if prop_name in BASE_PROPERTIES:
- if not isinstance(prop_value, float) or prop_value <= 0:
- raise ValueError(f"'{prop_name}' must be a positive number of type float, "
- f"got {prop_value} of type {type(prop_value).__name__}")
- if prop_name in POSITIVE_PROPERTIES:
- if isinstance(prop_value, float) and prop_value <= 0:
- raise ValueError(f"'{prop_name}' must be positive, got {prop_value}")
- if prop_name in NON_NEGATIVE_PROPERTIES:
- if isinstance(prop_value, float) and prop_value < 0:
- raise ValueError(f"'{prop_name}' cannot be negative, got {prop_value}")
- if prop_name == 'thermal_expansion_coefficient':
- if isinstance(prop_value, float) and (prop_value < -3e-5 or prop_value > 0.001):
- raise ValueError(f"'{prop_name}' value {prop_value} is outside the expected range (-3e-5/K to 0.001/K)")
- if prop_name == 'energy_density_temperature_array':
- if not (isinstance(prop_value, str) and prop_value.startswith('(') and prop_value.endswith(')')):
- raise ValueError(f"'{prop_name}' must be a tuple of three comma-separated values representing (start, end, points/step)")
- if prop_name in ['energy_density_solidus', 'energy_density_liquidus']:
- raise ValueError(f"{prop_name} cannot be set directly. It is computed from other properties")
-
@staticmethod
def _validate_property_value(prop: str, value: Union[float, np.ndarray]) -> None:
"""
@@ -212,20 +178,26 @@ class MaterialConfigParser:
# Property-specific range constraints
PROPERTY_RANGES = {
'base_temperature': (0, 5000), # K
- 'temperature': (0, 5000), # K
- 'base_density': (800, 22000), # kg/m³
- 'density': (800, 22000), # kg/m³
+ 'base_density': (-100, 22000), # kg/m³
+ 'density': (100, 22000), # kg/m³
+ 'dynamic_viscosity': (1e-4, 1e5), # Pa·s
+ 'energy_density': (0, 1e8), # J/m³
+ 'energy_density_solidus': (0, 1e8), # J/m³
+ 'energy_density_liquidus': (0, 1e8), # J/m³
+ 'energy_density_temperature_array': (0, 5000), # K
+ 'energy_density_array': (0, 1e8), # J/m³
'heat_capacity': (100, 10000), # J/(kg·K)
'heat_conductivity': (1, 600), # W/(m·K)
- 'thermal_expansion_coefficient': (-5e-5, 3e-5), # 1/K
- 'dynamic_viscosity': (1e-4, 1e5), # Pa·s
'kinematic_viscosity': (1e-8, 1e-3), # m²/s
- 'thermal_diffusivity': (1e-8, 1e-3), # m²/s
- 'surface_tension': (0.1, 3.0), # N/m
'latent_heat_of_fusion': (0, 600000), # J/kg
'latent_heat_of_vaporization': (50000, 12000000), # J/kg
+ 'specific_enthalpy': (0, 15000000), # J/kg
+ 'surface_tension': (0.1, 3.0), # N/m
+ 'temperature': (0, 5000), # K
+ 'temperature_array': (0, 5000), # K
+ 'thermal_diffusivity': (1e-8, 1e-3), # m²/s
+ 'thermal_expansion_coefficient': (-3e-5, 3e-5), # 1/K
}
-
try:
# Handle arrays (from file or key-val properties)
if isinstance(value, np.ndarray):
@@ -234,7 +206,6 @@ class MaterialConfigParser:
raise ValueError(f"Property '{prop}' contains NaN values.")
if np.isinf(value).any():
raise ValueError(f"Property '{prop}' contains infinite values.")
-
# Property-specific validations for arrays
if prop in POSITIVE_PROPERTIES:
if (value <= 0).any():
@@ -242,14 +213,12 @@ class MaterialConfigParser:
bad_values = value[value <= 0]
raise ValueError(f"All '{prop}' values must be positive. Found {len(bad_indices)} invalid values "
f"at indices {bad_indices}: {bad_values}.")
-
if prop in NON_NEGATIVE_PROPERTIES or prop in ARRAY_PROPERTIES:
if (value < 0).any():
bad_indices = np.where(value < 0)[0]
bad_values = value[value < 0]
raise ValueError(f"All '{prop}' values must be non-negative. Found {len(bad_indices)} invalid values "
f"at indices {bad_indices}: {bad_values}.")
-
# Check range constraints if applicable
if prop in PROPERTY_RANGES:
min_val, max_val = PROPERTY_RANGES[prop]
@@ -258,35 +227,29 @@ class MaterialConfigParser:
out_values = value[out_of_range]
raise ValueError(f"'{prop}' contains values outside expected range ({min_val} to {max_val}) "
f"\n -> Found {len(out_of_range)} out-of-range values at indices {out_of_range}: {out_values}")
-
- # Handle single values (from constant or computed properties)
+ # Handle single values (from constant properties)
else:
# Check for NaN or infinite values
if np.isnan(value):
raise ValueError(f"Property '{prop}' is NaN.")
if np.isinf(value):
raise ValueError(f"Property '{prop}' is infinite.")
-
# Type checking
if not isinstance(value, float):
raise TypeError(f"Property '{prop}' must be a float, got {type(value).__name__}. "
f"\n -> Please use decimal notation (e.g., 1.0 instead of 1) or scientific notation.")
-
# Property-specific validations for single values
if prop in BASE_PROPERTIES or prop in POSITIVE_PROPERTIES:
if value <= 0:
raise ValueError(f"Property '{prop}' must be positive, got {value}.")
-
if prop in NON_NEGATIVE_PROPERTIES:
if value < 0:
raise ValueError(f"Property '{prop}' must be non-negative, got {value}.")
-
# Check range constraints if applicable
if prop in PROPERTY_RANGES:
min_val, max_val = PROPERTY_RANGES[prop]
if value < min_val or value > max_val:
raise ValueError(f"Property '{prop}' value {value} is outside expected range ({min_val} to {max_val}).")
-
except Exception as e:
raise ValueError(f"Failed to validate property value \n -> {e}")
diff --git a/src/pymatlib/data/constants.py b/src/pymatlib/data/constants.py
index c819919155129ba629a05c01d386f326eda2f023..897e370c5ceec4918a00120b396413f87f22d053 100644
--- a/src/pymatlib/data/constants.py
+++ b/src/pymatlib/data/constants.py
@@ -9,12 +9,12 @@ class Constants:
Attributes:
temperature_room (float): Room temperature in Kelvin.
N_a (float): Avogadro's number, the number of constituent particles (usually atoms or molecules) in one mole of a given substance.
- u (float): Atomic mass unit in kilograms.
+ amu (float): Atomic mass unit in kilograms.
e (float): Elementary charge, the electric charge carried by a single proton or the magnitude of the electric charge carried by a single electron.
speed_of_light (float): Speed of light in vacuum in meters per second.
"""
temperature_room: float = 298.15 # Room temperature in Kelvin
N_a: float = 6.022141e23 # Avogadro's number, /mol
- u: float = 1.660538e-27 # Atomic mass unit, kg
+ amu: float = 1.660538e-27 # Atomic mass unit, kg
e: float = 1.60217657e-19 # Elementary charge, C
speed_of_light: float = 0.299792458e9 # Speed of light, m/s
diff --git a/src/pymatlib/data/element_data.py b/src/pymatlib/data/element_data.py
index ae0b94a2c0cb627277ddd94520a92592170b5ac9..6389b17a1edae9851df68051a97ed68c24a48678 100644
--- a/src/pymatlib/data/element_data.py
+++ b/src/pymatlib/data/element_data.py
@@ -8,7 +8,7 @@ from pymatlib.core.elements import ChemicalElement
C = ChemicalElement(
name="Carbon",
atomic_number=6,
- atomic_mass=12.0107 * Constants.u,
+ atomic_mass=12.0107 * Constants.amu,
temperature_melt=3915, # Melting temperature = 3915 K
temperature_boil=4300, # Boiling temperature = 4300 K
latent_heat_of_fusion=117000, # Latent heat of fusion = 117 kJ/mol
@@ -18,7 +18,7 @@ C = ChemicalElement(
N = ChemicalElement(
name="Nitrogen",
atomic_number=7,
- atomic_mass=14.0067 * Constants.u,
+ atomic_mass=14.0067 * Constants.amu,
temperature_melt=63.15, # Melting temperature = 63.15 K
temperature_boil=77.36, # Boiling temperature = 77.36 K
latent_heat_of_fusion=720, # Latent heat of fusion = 0.72 kJ/mol
@@ -28,7 +28,7 @@ N = ChemicalElement(
Al = ChemicalElement(
name="Aluminium",
atomic_number=13, # Atomic number = 13 / Source: Periodic Table
- atomic_mass=26.9815384 * Constants.u, # Atomic mass = 26.9815384 u / Source: NIST
+ atomic_mass=26.9815384 * Constants.amu, # Atomic mass = 26.9815384 amu / Source: NIST
temperature_melt=933.35, # Melting temperature = 933.35 K / Source: RSC
temperature_boil=2743, # Boiling temperature = 2743 K / Source: RSC
latent_heat_of_fusion=10700, # Latent heat of fusion = 10700 J/kg / Source: CRC
@@ -38,7 +38,7 @@ Al = ChemicalElement(
Si = ChemicalElement(
name="Silicon",
atomic_number=14,
- atomic_mass=28.0855 * Constants.u,
+ atomic_mass=28.0855 * Constants.amu,
temperature_melt=1687, # Melting temperature = 1687 K
temperature_boil=3538, # Boiling temperature = 3538 K
latent_heat_of_fusion=50200, # Latent heat of fusion = 50.2 kJ/mol
@@ -48,7 +48,7 @@ Si = ChemicalElement(
P = ChemicalElement(
name="Phosphorus",
atomic_number=15,
- atomic_mass=30.973762 * Constants.u,
+ atomic_mass=30.973762 * Constants.amu,
temperature_melt=317.3, # Melting temperature = 317.3 K
temperature_boil=553.7, # Boiling temperature = 553.7 K
latent_heat_of_fusion=2510, # Latent heat of fusion = 2.51 kJ/mol
@@ -58,7 +58,7 @@ P = ChemicalElement(
S = ChemicalElement(
name="Sulfur",
atomic_number=16,
- atomic_mass=32.065 * Constants.u,
+ atomic_mass=32.065 * Constants.amu,
temperature_melt=388.36, # Melting temperature = 388.36 K
temperature_boil=717.8, # Boiling temperature = 717.8 K
latent_heat_of_fusion=1730, # Latent heat of fusion = 1.73 kJ/mol
@@ -68,7 +68,7 @@ S = ChemicalElement(
Ti = ChemicalElement(
name="Titanium",
atomic_number=22, # Atomic number = 22 / Source: Periodic Table
- atomic_mass=47.867 * Constants.u, # Atomic mass = 47.867 u / Source: NIST
+ atomic_mass=47.867 * Constants.amu, # Atomic mass = 47.867 amu / Source: NIST
temperature_melt=1941, # Melting temperature = 1941 K / Source: RSC
temperature_boil=3560, # Boiling temperature = 3560 K / Source: RSC
latent_heat_of_fusion=18700, # Latent heat of fusion = 18700 J/kg / Source: CRC
@@ -78,7 +78,7 @@ Ti = ChemicalElement(
V = ChemicalElement(
name="Vanadium",
atomic_number=23, # Atomic number = 23 / Source: Periodic Table
- atomic_mass=50.9415 * Constants.u, # Atomic mass = 50.9415 u / Source: NIST
+ atomic_mass=50.9415 * Constants.amu, # Atomic mass = 50.9415 amu / Source: NIST
temperature_melt=2183, # Melting temperature = 2183 K / Source: RSC
temperature_boil=3680, # Boiling temperature = 3680 K / Source: RSC
latent_heat_of_fusion=21500, # Latent heat of fusion = 21500 J/kg / Source: CRC
@@ -88,7 +88,7 @@ V = ChemicalElement(
Cr = ChemicalElement(
name="Chromium",
atomic_number=24, # Atomic number = 24 / Source: Periodic Table
- atomic_mass=51.9961 * Constants.u, # Atomic mass = 51.9961 u / Source: NIST
+ atomic_mass=51.9961 * Constants.amu, # Atomic mass = 51.9961 amu / Source: NIST
temperature_melt=2180, # Melting temperature = 2180 K / Source: RSC
temperature_boil=2944, # Boiling temperature = 2944 K / Source: RSC
latent_heat_of_fusion=16500, # Latent heat of fusion = 16500 J/kg / Source: CRC
@@ -98,7 +98,7 @@ Cr = ChemicalElement(
Mn = ChemicalElement(
name="Manganese",
atomic_number=25, # Atomic number = 25 / Source: Periodic Table
- atomic_mass=54.938045 * Constants.u, # Atomic mass = 54.938045 u / Source: NIST
+ atomic_mass=54.938045 * Constants.amu, # Atomic mass = 54.938045 amu / Source: NIST
temperature_melt=1519, # Melting temperature = 1519 K / Source: RSC
temperature_boil=2334, # Boiling temperature = 2334 K / Source: RSC
latent_heat_of_fusion=12500, # Latent heat of fusion = 12500 J/kg / Source: CRC
@@ -108,7 +108,7 @@ Mn = ChemicalElement(
Fe = ChemicalElement(
name="Iron",
atomic_number=26, # Atomic number = 26 / Source: Periodic Table
- atomic_mass=55.845 * Constants.u, # Atomic mass = 55.845 u / Source: NIST
+ atomic_mass=55.845 * Constants.amu, # Atomic mass = 55.845 amu / Source: NIST
temperature_melt=1809, # Melting temperature = 1809 K / Source: RSC
temperature_boil=3134, # Boiling temperature = 3134 K / Source: RSC
latent_heat_of_fusion=13800, # Latent heat of fusion = 13800 J/kg / Source: CRC
@@ -118,7 +118,7 @@ Fe = ChemicalElement(
Ni = ChemicalElement(
name="Nickel",
atomic_number=28, # Atomic number = 28 / Source: Periodic Table
- atomic_mass=58.6934 * Constants.u, # Atomic mass = 58.6934 u / Source: NIST
+ atomic_mass=58.6934 * Constants.amu, # Atomic mass = 58.6934 amu / Source: NIST
temperature_melt=1728, # Melting temperature = 1728 K / Source: RSC
temperature_boil=3186, # Boiling temperature = 3186 K / Source: RSC
latent_heat_of_fusion=17200, # Latent heat of fusion = 17200 J/kg / Source: CRC
@@ -128,7 +128,7 @@ Ni = ChemicalElement(
Mo = ChemicalElement(
name="Molybdenum",
atomic_number=42,
- atomic_mass=95.96 * Constants.u,
+ atomic_mass=95.96 * Constants.amu,
temperature_melt=2896, # Melting temperature = 2896K (2623°C)
temperature_boil=4912, # Boiling temperature = 4912K (4639°C)
latent_heat_of_fusion=37480, # Latent heat of fusion = 37.48 kJ/mol