Helper functions in file

validation/helper.py

+# This file contains some useful helper functions to make the notebooks more readable
+
+import pandas as pd
+import os
+
+
+
+file_location = "../potentials/AlLi.eam.fs"
+
+with open(file_location, "r") as f:
+    lines = f.readlines()
+    
+pot_atomcrex = pd.DataFrame({
+    'Name': ['LiAl_eam'],
+    'Filename': [[os.path.abspath(file_location)]],
+    'Model': ["EAM"],
+    'Species': [['Li', 'Al']],
+    'Config': [['pair_style eam/fs\n', 'pair_coeff * * AlLi.eam.fs Li Al\n']]
+})
+
+
+potentials_list = [pot_atomcrex]
+
+
+def get_clean_project_name(pot):    
+    if isinstance(pot, str):
+        return pot.replace("-", "_").replace(".", "_")
+    elif isinstance(pot, pd.DataFrame):
+        return pot["Name"][0]
+    else:
+        raise ValueError("Invalid potential type")