diff --git a/analysis/Python_scripts/utils.py b/analysis/Python_scripts/utils.py index 37a9695..7c6d7b3 100644 --- a/analysis/Python_scripts/utils.py +++ b/analysis/Python_scripts/utils.py @@ -175,4 +175,4 @@ def load_spectra_metadata(file_path, metadata_column_name): spectra_metadata = pd.DataFrame.from_dict([x.metadata for x in spectra]) spectra_metadata.rename(columns={'compound_name': metadata_column_name}, inplace=True) spectra_names = spectra_metadata[metadata_column_name].to_list() - return spectra, spectra_metadata, spectra_names \ No newline at end of file + return spectra, spectra_metadata, spectra_names diff --git a/codes/extract_coords_into_inp_xyz.py b/codes/extract_coords_into_inp_xyz.py index d94ef7f..db335e3 100644 --- a/codes/extract_coords_into_inp_xyz.py +++ b/codes/extract_coords_into_inp_xyz.py @@ -241,5 +241,3 @@ def write_summary_log(project_dirname, count_abn, count_inp, count_xyz): print(f"LOG file does not exist:{Path(gamess_log).parent}") write_summary_log(args.project_dirname, count_abn, count_inp, count_xyz) - - diff --git a/codes/write_dirs_files_for_gamess_qcxms.py b/codes/write_dirs_files_for_gamess_qcxms.py index 1616d7d..ec7d1d6 100644 --- a/codes/write_dirs_files_for_gamess_qcxms.py +++ b/codes/write_dirs_files_for_gamess_qcxms.py @@ -263,4 +263,4 @@ def write_gamess_input(multiplicity, mol, molname, mol_input_path): pbs_template = load_template("templates", "optimization_gamess_template.pbs") if not Path(mol_pbs_path).exists(): pbs_params = read_parameters(args.params_filename, ["WALLTIME", "NCPUS", "MEM", "SCRATCH_LOCAL", "USER_EMAIL"]) - write_from_template(parameters={"MOLNAME": inchikey, **pbs_params}, template=pbs_template, file=mol_pbs_path) \ No newline at end of file + write_from_template(parameters={"MOLNAME": inchikey, **pbs_params}, template=pbs_template, file=mol_pbs_path)