From c6233b0fdab10fcd48293b89d25b4e5bf09cac63 Mon Sep 17 00:00:00 2001
From: Rahil Doshi <rahil.doshi@fau.de>
Date: Mon, 24 Mar 2025 17:11:25 +0100
Subject: [PATCH] Update yaml config

---
 src/pymatlib/data/alloys/SS304L/SS304L.yaml   |  8 +++++---
 src/pymatlib/data/alloys/SS304L/SS304L_1.yaml | 20 +++++++++++--------
 .../alloys/SS304L/SS304L_comprehensive.yaml   | 20 ++++++++++---------
 3 files changed, 28 insertions(+), 20 deletions(-)

diff --git a/src/pymatlib/data/alloys/SS304L/SS304L.yaml b/src/pymatlib/data/alloys/SS304L/SS304L.yaml
index 904e0b9..6b0e2e8 100644
--- a/src/pymatlib/data/alloys/SS304L/SS304L.yaml
+++ b/src/pymatlib/data/alloys/SS304L/SS304L.yaml
@@ -128,6 +128,9 @@ composition:
 solidus_temperature: 1605.
 liquidus_temperature: 1735.
 
+# temperature_range: [300, 3000, 541]  # 541 (int) -> points
+#OR
+temperature_range: [3000, 300, -5.0]  # 5.0 (float) -> increment
 
 properties:
   # energy_density:
@@ -136,10 +139,9 @@ properties:
   #OR
   # energy_density: compute
   #OR
-  energy_density:
-    compute: total_enthalpy  # Explicit model selection
+  energy_density: compute
   # User can specify either:
-  energy_density_temperature_array: (300, 3000, 541)  # int for number of points
+  # energy_density_temperature_array: (300, 3000, 541)  # int for number of points
   # OR
   #energy_density_temperature_array: (300, 3000, 5.0)   # float for delta (increment)
   # save the energy_density and temperature as arrays always.
diff --git a/src/pymatlib/data/alloys/SS304L/SS304L_1.yaml b/src/pymatlib/data/alloys/SS304L/SS304L_1.yaml
index 32d73be..0aaa940 100644
--- a/src/pymatlib/data/alloys/SS304L/SS304L_1.yaml
+++ b/src/pymatlib/data/alloys/SS304L/SS304L_1.yaml
@@ -13,6 +13,9 @@ composition:
 solidus_temperature: 1605.
 liquidus_temperature: 1735.
 
+# temperature_range: [300, 3000, 541]  # 541 (int) -> points
+#OR
+temperature_range: [300, 3000, 5.0]  # 5.0 (float) -> increment
 
 properties:
   # energy_density:
@@ -20,17 +23,12 @@ properties:
     # val: [...]
   #OR
   energy_density: compute
-  # User can specify either:
-  energy_density_temperature_array: (300, 3000, 540)    # int for number of points
-  # OR
-  #energy_density_temperature_array: (300, 3000, 5.0)   # float for delta (increment)
-  # save the energy_density and temperature as arrays always.
 
 
-  density: 7950
+  density: 7950.
   #OR
   #density: compute  # computed by thermal expansion coefficient, should be acceptable even if TEC is defined later in the file
-  #base_temperature: 2273
+  #base_temperature: 2273.
   #base_density: 6.591878918e3
   #OR
   # density: density_temperature_edited.txt
@@ -38,6 +36,12 @@ properties:
   thermal_expansion_coefficient: 1e-6
 
 
+  specific_enthalpy:
+    file: ./304L_Erstarrungsdaten_edited.xlsx
+    temp_col: T (K)
+    prop_col: Enthalpy (J/kg)
+
+
   latent_heat_of_fusion:
     key: [solidus_temperature, liquidus_temperature]
     val: [171401, 0]
@@ -54,7 +58,7 @@ properties:
     # val: [600, 800]
   #OR
   heat_capacity:
-    key: (1000, 200)  # generates equidistant values starting 1000 with an increment of 200 until the length of val
+    key: (1000, 150)  # generates equidistant values starting 1000 with an increment of 200 until the length of val
     # [1000, 1200, 1400, 1600, 1800, 2000, 2200, 2400, 2600, 2800, 3000, 3200]
     val: [580, 590, 600, 600, 600, 610, 620, 630, 660, 700, 750, 750]
   #OR
diff --git a/src/pymatlib/data/alloys/SS304L/SS304L_comprehensive.yaml b/src/pymatlib/data/alloys/SS304L/SS304L_comprehensive.yaml
index 7d2278a..9e579c5 100644
--- a/src/pymatlib/data/alloys/SS304L/SS304L_comprehensive.yaml
+++ b/src/pymatlib/data/alloys/SS304L/SS304L_comprehensive.yaml
@@ -10,12 +10,16 @@ composition:
 solidus_temperature: 1605.
 liquidus_temperature: 1735.
 
+# temperature_range: [300, 3000, 541]  # 541 (int) -> points
+#OR
+temperature_range: [300, 3000, 5.0]  # 5.0 (float) -> increment
+
 properties:
   # 1. Constant float property
   density: compute  # kg/m³
 
   # 2.1 File-based property (simple format)
-  heat_conductivity: ./heat_conductivity_temperature.txt
+  # heat_conductivity: ./heat_conductivity_temperature.txt
 
   # 2.2 File-based property (advanced format)
   specific_enthalpy:
@@ -23,6 +27,11 @@ properties:
     temp_col: T (K)
     prop_col: Enthalpy (J/kg)
 
+  heat_conductivity:
+    file: ./304L_Erstarrungsdaten_edited.xlsx
+    temp_col: T (K)
+    prop_col: Thermal conductivity (W/(m*K))-TOTAL-10000.0(K/s)
+
   # 3.1 Key-val pair with explicit temperature list
   heat_capacity:
     key: [1000, 1200, 1400, 1600, 1800, 2000, 2200, 2400, 2600, 2800]
@@ -47,14 +56,7 @@ properties:
   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)
+  energy_density: compute
 
   # Properties required for density computation by thermal expansion
   base_temperature: 2273.
-- 
GitLab