From 3a3e8e755aad2b56ce7ffb8370323eb1a8191fcc Mon Sep 17 00:00:00 2001
From: Rahil Doshi <rahil.doshi@fau.de>
Date: Fri, 28 Mar 2025 13:45:33 +0100
Subject: [PATCH] Update computational methods for specific enthalpy
---
src/pymatlib/core/yaml_parser.py | 19 ++++++++++++-------
1 file changed, 12 insertions(+), 7 deletions(-)
diff --git a/src/pymatlib/core/yaml_parser.py b/src/pymatlib/core/yaml_parser.py
index f137b3c..429c815 100644
--- a/src/pymatlib/core/yaml_parser.py
+++ b/src/pymatlib/core/yaml_parser.py
@@ -80,7 +80,7 @@ class MaterialConfigParser:
self.base_dir = Path(yaml_path).parent
self.config: Dict[str, Any] = self._load_yaml()
self._validate_config()
- self._process_temperature_range(self.config['temperature_range'])
+ self.temperature_array = self._process_temperature_range(self.config['temperature_range'])
# print(self.temperature_array)
def _load_yaml(self) -> Dict[str, Any]:
@@ -210,8 +210,11 @@ class MaterialConfigParser:
temperature_array = self._process_float_step(start, end, step)
else:
temperature_array = self._process_int_step(start, end, int(step))
- self.temperature_array = temperature_array # Store the temperature array
- # print(self.temperature_array)
+ # print(temperature_array)
+ # Ensure temperature array is in ascending order
+ if not np.all(np.diff(temperature_array) >= 0):
+ print("Flipping temperature array")
+ temperature_array = np.flip(temperature_array)
return temperature_array
except ValueError as e:
raise ValueError(f"Invalid temperature array definition \n -> {e}")
@@ -1001,8 +1004,8 @@ class MaterialConfigParser:
if prop_name == 'energy_density' and isinstance(T, sp.Symbol):
self._handle_energy_density(alloy, material_property, T)
- @staticmethod
- def _get_computation_methods(alloy: Alloy, T: Union[float, sp.Symbol]):
+ # @staticmethod
+ def _get_computation_methods(self, alloy: Alloy, T: Union[float, sp.Symbol]):
"""
Get the computation methods for various properties of the alloy.
Args:
@@ -1030,10 +1033,12 @@ class MaterialConfigParser:
'specific_enthalpy': {
'default': lambda: specific_enthalpy_sensible(
T,
+ self.temperature_array,
alloy.heat_capacity
),
'latent_heat_based': lambda: specific_enthalpy_with_latent_heat(
T,
+ self.temperature_array,
alloy.heat_capacity,
alloy.latent_heat_of_fusion
)
@@ -1145,5 +1150,5 @@ def create_alloy_from_yaml(yaml_path: Union[str, Path], T: Union[float, sp.Symbo
print(parser.config['name'])
# print(parser.temperature_array)
alloy = parser.create_alloy(T)
- temp_array = parser.temperature_array
- return alloy, temp_array
+ temperature_array = parser.temperature_array
+ return alloy, temperature_array
--
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