diff --git a/t3/main.py b/t3/main.py index 47d72641..db3e8d94 100755 --- a/t3/main.py +++ b/t3/main.py @@ -729,7 +729,8 @@ def determine_species_to_calculate(self) -> bool: species_keys = list(set([key for key in species_keys if key is not None])) - additional_calcs_required = bool(len(species_keys)) + additional_calcs_required = bool(len(species_keys)) \ + or any(spc['converged'] is None for spc in self.species.values()) self.logger.info(f'Additional calculations required: {additional_calcs_required}\n') if additional_calcs_required: self.logger.log_species_to_calculate(species_keys, self.species) @@ -1042,7 +1043,8 @@ def species_requires_refinement(self, species: Species) -> bool: bool: Whether the species thermochemical properties should be calculated. ``True`` if they should be. """ thermo_comment = species.thermo.comment.split('Solvation')[0] - if self.get_species_key(species=species) is None \ + if (self.get_species_key(species=species) is None + or self.species[self.get_species_key(species=species)]['converged'] is None) \ and ('group additivity' in thermo_comment or '+ radical(' in thermo_comment): return True return False