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1 parent 0514aab commit 2c7bbb0Copy full SHA for 2c7bbb0
t3/main.py
@@ -707,7 +707,8 @@ def determine_species_to_calculate(self) -> bool:
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if self.t3['options']['all_core_species']:
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for species in self.rmg_species:
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if self.species_requires_refinement(species=species):
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- species_keys.append(self.add_species(species=species, reasons=['All core species']))
+ species_keys.append(self.add_species(species=species,
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+ reasons=[f'(i {self.iteration}) All core species']))
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else:
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# 1. SA observables
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sa_observables_exist = False
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