From 669fa454dcc54f9310be61d898e756695f6cd911 Mon Sep 17 00:00:00 2001
From: Rahil Doshi <rahil.doshi@fau.de>
Date: Wed, 12 Mar 2025 17:45:41 +0100
Subject: [PATCH] Add new yaml config for testing, update models and parser
---
src/pymatlib/core/models.py | 4 +-
src/pymatlib/core/yaml_parser.py | 2 +-
.../alloys/SS304L/SS304L_comprehensive.yaml | 61 +++++++++++++++++++
3 files changed, 64 insertions(+), 3 deletions(-)
create mode 100644 src/pymatlib/data/alloys/SS304L/SS304L_comprehensive.yaml
diff --git a/src/pymatlib/core/models.py b/src/pymatlib/core/models.py
index 621b0d7..0a0bab2 100644
--- a/src/pymatlib/core/models.py
+++ b/src/pymatlib/core/models.py
@@ -27,8 +27,8 @@ def wrapper(value: Union[sp.Expr, NumericType, ArrayTypes, MaterialProperty]) \
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)
+ # 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:
diff --git a/src/pymatlib/core/yaml_parser.py b/src/pymatlib/core/yaml_parser.py
index 26ae0be..01d2582 100644
--- a/src/pymatlib/core/yaml_parser.py
+++ b/src/pymatlib/core/yaml_parser.py
@@ -217,7 +217,7 @@ class MaterialConfigParser:
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:
+ if isinstance(prop_value, float) and (prop_value < -3e-5 or prop_value > 0.001):
raise ValueError(f"'thermal_expansion_coefficient' value {prop_value} is outside the expected range (-3e-5/K to 0.001/K)")
if prop_name == 'energy_density_temperature_array':
diff --git a/src/pymatlib/data/alloys/SS304L/SS304L_comprehensive.yaml b/src/pymatlib/data/alloys/SS304L/SS304L_comprehensive.yaml
new file mode 100644
index 0000000..1db622c
--- /dev/null
+++ b/src/pymatlib/data/alloys/SS304L/SS304L_comprehensive.yaml
@@ -0,0 +1,61 @@
+name: SS304L_Comprehensive
+
+composition:
+ Fe: 0.675
+ Cr: 0.170
+ Ni: 0.120
+ Mo: 0.025
+ Mn: 0.010
+
+solidus_temperature: 1605
+liquidus_temperature: 1735
+
+properties:
+ # 1. Constant float property
+ density: 7950. # kg/m³
+
+ # 2.1 File-based property (simple format)
+ heat_conductivity: ./heat_conductivity_temperature.txt
+
+ # 2.2 File-based property (advanced format)
+ specific_enthalpy:
+ file: ./304L_Erstarrungsdaten_edited.xlsx
+ temp_col: T (K)
+ prop_col: Enthalpy (J/kg)
+
+ # 3.1 Key-val pair with explicit temperature list
+ heat_capacity:
+ key: [1000, 1200, 1400, 1600, 1800, 2000, 2200, 2400, 2600, 2800]
+ val: [580, 590, 600, 600, 600, 610, 620, 630, 660, 700]
+
+ # 3.2 Key-val pair with references to defined temperatures
+ latent_heat_of_fusion:
+ key: [solidus_temperature, liquidus_temperature]
+ val: [171401, 0]
+
+ # 3.3 Key-val pair with tuple for temperature generation (increment)
+ thermal_expansion_coefficient:
+ key: (300, 100) # Start at 300K and increment by 100K
+ val: [16.3e-6, 16.5e-6, 16.8e-6, 17.0e-6, 17.2e-6]
+
+ # 3.4 Key-val pair with tuple for temperature generation (decrement)
+ dynamic_viscosity:
+ key: (1735, -10) # Start at 1735K and decrement by 10K
+ val: [0.005, 0.006, 0.007, 0.008, 0.009]
+
+ # 4.1 Computed property (simple format)
+ thermal_diffusivity: compute # k/(rho*cp)
+
+ # 4.2 Computed property (advanced format with model selection)
+ energy_density:
+ compute: total_enthalpy
+
+ # Required for energy_density computation (with number of points)
+ # energy_density_temperature_array: (300, 3000, 541)
+
+ # Alternative specification (with temperature increment)
+ energy_density_temperature_array: (300, 3000, 5.0)
+
+ # Properties required for density computation by thermal expansion
+ base_temperature: 2273.
+ base_density: 6.591878918e3
--
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