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RECETOX · Nov 13, 2023 · 1992e49 · 1992e49
1 parent 8b34ca5
commit 1992e49
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Showing 3 changed files with 2 additions and 4 deletions.
diff --git 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
+    return spectra, spectra_metadata, spectra_names
diff --git 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
@@ -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)
+            write_from_template(parameters={"MOLNAME": inchikey, **pbs_params}, template=pbs_template, file=mol_pbs_path)
Original file line number	Diff line number	Diff line change
Expand Up		@@ -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)