Added docs for the main file called test1.py.

src/test1.py

@@ -1,16 +1,20 @@
-
 import sys
 import ase
 import toml
 from neb_wrapper import run_neb_method
 
 
-if __name__ == "__main__":
-    with open(sys.argv[1], 'r') as f:
+def main(config_file: str) -> None:
+    """
+    Run NEB method using the provided configuration file.
+
+    Args:
+        config_file (str): Path to the configuration file.
+    """
+    with open(config_file, 'r') as f:
         inputs = toml.load(f)
 
     input_sets = inputs['input_sets']
-    logdir = inputs['input_paths']['logdir']
 
     for input_set in input_sets:
         optimizer_name = input_set['optimizer']
@@ -28,3 +32,11 @@
             N_intermediate=inputs['geodesic_inputs']['N_intermediate'],
         )
 
+
+if __name__ == "__main__":
+    if len(sys.argv) != 2:
+        print("Usage: python script.py config_file.toml")
+        sys.exit(1)
+
+    config_file = sys.argv[1]
+    main(config_file)