From 60a6f9fed1e92e38325ad90077e737a4188c3ee6 Mon Sep 17 00:00:00 2001
From: Rahil Doshi <rahil.doshi@fau.de>
Date: Tue, 18 Mar 2025 17:22:38 +0100
Subject: [PATCH] Update property value validation in yaml parser, remove
checks from models.py
---
src/pymatlib/core/models.py | 38 ++++++++++++++++----------------
src/pymatlib/core/yaml_parser.py | 21 ++++++++++++------
2 files changed, 33 insertions(+), 26 deletions(-)
diff --git a/src/pymatlib/core/models.py b/src/pymatlib/core/models.py
index 4a76560..ab85451 100644
--- a/src/pymatlib/core/models.py
+++ b/src/pymatlib/core/models.py
@@ -8,7 +8,7 @@ NumericType = TypeVar('NumericType', float, np.float32, np.float64)
# Constants
ABSOLUTE_ZERO = 0.0 # Kelvin
-DEFAULT_TOLERANCE = 1e-10
+# DEFAULT_TOLERANCE = 1e-10
def sympy_wrapper(value: Union[sp.Expr, NumericType, ArrayTypes, MaterialProperty]) \
@@ -51,24 +51,24 @@ def material_property_wrapper(value: Union[sp.Expr, NumericType, ArrayTypes]) \
return MaterialProperty(wrapped_value)
-def _validate_positive(*values, names=None):
+'''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}")
+ raise ValueError(f"{name} must be positive, got {value}")'''
-def _validate_non_negative(*values, names=None):
+'''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}")
+ raise ValueError(f"{name} cannot be negative, got {value}")'''
def _prepare_material_expressions(*properties):
@@ -111,12 +111,12 @@ 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}")
+ # 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)
@@ -145,7 +145,7 @@ 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"])
+ # _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)
@@ -165,16 +165,16 @@ def energy_density_standard(
-> 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)")
+ # if isinstance(temperature, float) and temperature < ABSOLUTE_ZERO:
+ # raise ValueError(f"Temperature cannot be below absolute zero ({ABSOLUTE_ZERO}K)")
'''if isinstance(density, float) and density <= 0:
raise ValueError(f"Density must be positive, got {density}")
if isinstance(heat_capacity, float) and heat_capacity <= 0:
raise ValueError(f"Heat capacity must be positive, got {heat_capacity}")'''
- _validate_positive(density, heat_capacity, names=['Density', 'Heat capacity'])
+ # _validate_positive(density, heat_capacity, names=['Density', 'Heat capacity'])
'''if isinstance(latent_heat, float) and latent_heat < 0:
raise ValueError(f"Latent heat cannot be negative (should be zero or positive), got {latent_heat}")'''
- _validate_non_negative(latent_heat, names=['Latent heat'])
+ # _validate_non_negative(latent_heat, names=['Latent heat'])
'''sub_assignments = [
assignment for prop in [density, heat_capacity, latent_heat]
@@ -203,8 +203,8 @@ 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"])
+ # _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)
@@ -218,7 +218,7 @@ def energy_density_total_enthalpy(
specific_enthalpy: Union[float, MaterialProperty]) \
-> MaterialProperty:
- _validate_positive(density, specific_enthalpy, names=["Density", "Specific enthalpy"])
+ # _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 8d4ff00..7b19550 100644
--- a/src/pymatlib/core/yaml_parser.py
+++ b/src/pymatlib/core/yaml_parser.py
@@ -229,18 +229,25 @@ 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:
--
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