diff --git a/src/check_neb_results.py b/src/check_neb_results.py index 1300e71..33707fc 100644 --- a/src/check_neb_results.py +++ b/src/check_neb_results.py @@ -64,6 +64,7 @@ def process_file(i): except Exception as e: return f'Error processing file {i}: {str(e)}' + if __name__ == '__main__': logdir = '/global/scratch/users/kumaranu/saved_files/neb_nn_inputs'