From a338e98bb12a85c04673a483eb213f22168f37a6 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Fri, 8 Jan 2021 14:00:03 +0200 Subject: [PATCH] Specify the iteration number in reason even for "All core species" So it's easier to track the calculation folder of species --- t3/main.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) 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