From d8b15ff02b8c2b7b80546bc356623dc949a4542f Mon Sep 17 00:00:00 2001 From: "copilot-swe-agent[bot]" <198982749+Copilot@users.noreply.github.com> Date: Thu, 16 Oct 2025 06:55:41 +0000 Subject: [PATCH] Remove duplicate degeneracy multiplication and add rules from training Co-authored-by: calvinp0 <56573970+calvinp0@users.noreply.github.com> --- arc/scripts/rmg_kinetics.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) 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