diff --git a/t3/main.py b/t3/main.py index ff2341df..a1c82b70 100755 --- a/t3/main.py +++ b/t3/main.py @@ -370,6 +370,7 @@ def set_paths(self, 'chem annotated': os.path.join(iteration_path, 'RMG', 'chemkin', 'chem_annotated.inp'), 'species dict': os.path.join(iteration_path, 'RMG', 'chemkin', 'species_dictionary.txt'), 'SA': os.path.join(iteration_path, 'SA'), + 'SA yaml': os.path.join(iteration_path, 'SA', 'SA.yml'), 'SA solver': os.path.join(iteration_path, 'SA', 'solver'), 'SA input': os.path.join(iteration_path, 'SA', 'input.py'), 'PDep SA': os.path.join(iteration_path, 'PDep_SA'), @@ -730,9 +731,10 @@ def determine_species_and_reactions_to_calculate(self) -> bool: self.logger.info(f'Additional calculations required: {additional_calcs_required}\n') if len(species_keys): - self.logger.log_species_to_calculate(species_keys, self.species) + spc_yml = self.logger.log_species_to_calculate(species_keys, self.species) if len(reaction_keys): - self.logger.log_reactions_to_calculate(reaction_keys, self.reactions) + rxn_yml = self.logger.log_reactions_to_calculate(reaction_keys, self.reactions) + save_yaml_file(path=self.paths['SA yaml'], content={'Species': spc_yml, 'Reactions': rxn_yml}) return additional_calcs_required def determine_species_based_on_sa(self) -> List[int]: