jahn-teller-dynamics 0.1.0__py3-none-any.whl

jahn_teller_dynamics/Exe.py

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+#!/usr/bin/env python3
+"""
+Wrapper for the original Exe.py functionality.
+This makes the Exe.py logic available as an importable module.
+"""
+
+import sys
+import jahn_teller_dynamics.io.JT_config_file_parsing as  JT_cfg
+import jahn_teller_dynamics.io.user_workflow as uw
+
+
+def main():
+    """Main function that replicates the original Exe.py behavior."""
+    arguments = sys.argv[1:]
+    
+    if not arguments:
+        print("Error: No configuration file specified.")
+        print("Usage: Exe <config_file>")
+        sys.exit(1)
+    
+    config_file_name = arguments[0]
+    
+    try:
+        JT_config_parser = JT_cfg.Jahn_Teller_config_parser(config_file_name)
+        print('Run an Exe calculation')
+        if JT_config_parser.is_ZPL_calculation():
+            uw.ZPL_procedure(JT_config_parser)
+        elif JT_config_parser.is_single_case():
+            section_to_look_for = JT_cfg.single_case_section
+            uw.spin_orbit_JT_procedure_general(JT_config_parser, section_to_look_for, complex_trf=True)
+        else:
+            print("Error: Could not determine calculation type from config file.")
+            sys.exit(1)
+            
+    except FileNotFoundError:
+        print(f"Error: Configuration file '{config_file_name}' not found.")
+        sys.exit(1)
+    except Exception as e:
+        print(f"Error: {e}")
+        sys.exit(1)
+
+
+if __name__ == "__main__":
+    main() 

jahn_teller_dynamics/__init__.py

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+