diff --git a/t3/logger.py b/t3/logger.py index c8c5df07..91a1d0de 100644 --- a/t3/logger.py +++ b/t3/logger.py @@ -177,11 +177,8 @@ def log_species_to_calculate(self, Args: species_keys (List[int]): Entries are T3 species indices. species_dict (dict): The T3 species dictionary. - - Todo: - Log the reasons one by one with line breaks and enumerate """ - if len(species_keys): + if len(species_keys) and any(spc_dict['compute_thermo'] for spc_dict in species_dict.values()): self.info('\n\nSpecies to calculate thermodynamic data for:') max_label_length = max([len(spc_dict['QM label']) for key, spc_dict in species_dict.items() if key in species_keys]) @@ -193,6 +190,8 @@ def log_species_to_calculate(self, self.info(f'-----{space1} ------{space2} -----------------------------') for key in species_keys: spc_dict = species_dict[key] + if not spc_dict['compute_thermo']: + continue smiles = spc_dict['object'].molecule[0].to_smiles() space1 = ' ' * (max_label_length - len(spc_dict['QM label']) + 1) space2 = ' ' * (max_smiles_length - len(smiles) + 1)