diff --git a/arc/scripts/rmg_kinetics.py b/arc/scripts/rmg_kinetics.py index 84fe651347..716355430e 100644 --- a/arc/scripts/rmg_kinetics.py +++ b/arc/scripts/rmg_kinetics.py @@ -98,7 +98,6 @@ def determine_rmg_kinetics(rmgdb: RMGDatabase, kinetics_list = family.get_kinetics(reaction=deg_rxn, template_labels=deg_rxn.template, degeneracy=deg_rxn.degeneracy) for kinetics_detailes in kinetics_list: kinetics = kinetics_detailes[0] - kinetics.change_rate(deg_rxn.degeneracy) if hasattr(kinetics, 'to_arrhenius'): kinetics = kinetics.to_arrhenius(dh_rxn298) # Convert ArrheniusEP to Arrhenius kinetics.A.value_si = kinetics.A.value_si * (1e6 if A_units == "cm^3/(mol*s)" else 1) @@ -268,6 +267,8 @@ def load_rmg_database() -> RMGDatabase: reaction_libraries=kinetics_libraries, kinetics_families='default', kinetics_depositories=['training']) + for family in rmgdb.kinetics.families.values(): + family.add_rules_from_training(rmgdb) return rmgdb