From 177a813211c93c61b889757243a82bb94f1997c7 Mon Sep 17 00:00:00 2001 From: alongd Date: Mon, 11 Mar 2019 14:01:31 -0400 Subject: [PATCH] Copy the frequency output file for a TS into the geometry folder --- arc/processor.py | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/arc/processor.py b/arc/processor.py index fc5c254753..6acae6bef7 100644 --- a/arc/processor.py +++ b/arc/processor.py @@ -210,6 +210,7 @@ def process(self): logging.info('\n\n') species = self.species_dict[rxn.ts_label] # The TS if 'ALL converged' in self.output[species.label]['status'] and rxn.check_ts(): + self.copy_freq_output_for_ts(species.label) success = True rxn_list_for_kinetics_plots.append(rxn) output_file_path = self._generate_arkane_species_file(species) @@ -281,7 +282,7 @@ def process(self): def clean_output_directory(self): """ - A helper function to orginize the output directory + A helper function to organize the output directory - remove redundant rotor.txt files (from kinetics jobs) - move remaining rotor files to the rotor directory - move the Arkane YAML file from the `species` directory to the base directory, and delete `species` @@ -314,3 +315,11 @@ def clean_output_directory(self): shutil.move(src=os.path.join(species_path, 'species', species_yaml_file), dst=os.path.join(species_path, species_yaml_file)) shutil.rmtree(os.path.join(species_path, 'species')) + + def copy_freq_output_for_ts(self, label): + """ + Copy the frequency job output file into the TS geometry folder + """ + calc_path = os.path.join(self.output[label]['freq']) + output_path = os.path.join(self.project_directory, 'output', 'rxns', label, 'geometry', 'frequency.out') + shutil.copyfile(calc_path, output_path)