diff --git a/t3/main.py b/t3/main.py index db3e8d94..a750a7fc 100755 --- a/t3/main.py +++ b/t3/main.py @@ -707,7 +707,8 @@ def determine_species_to_calculate(self) -> bool: if self.t3['options']['all_core_species']: for species in self.rmg_species: if self.species_requires_refinement(species=species): - species_keys.append(self.add_species(species=species, reasons=['All core species'])) + species_keys.append(self.add_species(species=species, + reasons=[f'(i {self.iteration}) All core species'])) else: # 1. SA observables sa_observables_exist = False