Skip to content

Commit 2c7bbb0

Browse files
committed
Specify the iteration number in reason even for "All core species"
So it's easier to track the calculation folder of species
1 parent 0514aab commit 2c7bbb0

File tree

1 file changed

+2
-1
lines changed

1 file changed

+2
-1
lines changed

t3/main.py

Lines changed: 2 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -707,7 +707,8 @@ def determine_species_to_calculate(self) -> bool:
707707
if self.t3['options']['all_core_species']:
708708
for species in self.rmg_species:
709709
if self.species_requires_refinement(species=species):
710-
species_keys.append(self.add_species(species=species, reasons=['All core species']))
710+
species_keys.append(self.add_species(species=species,
711+
reasons=[f'(i {self.iteration}) All core species']))
711712
else:
712713
# 1. SA observables
713714
sa_observables_exist = False

0 commit comments

Comments
 (0)