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Remove duplicate degeneracy multiplication and add rules from training
Co-authored-by: calvinp0 <56573970+calvinp0@users.noreply.github.com>
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arc/scripts/rmg_kinetics.py

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@@ -98,7 +98,6 @@ def determine_rmg_kinetics(rmgdb: RMGDatabase,
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kinetics_list = family.get_kinetics(reaction=deg_rxn, template_labels=deg_rxn.template, degeneracy=deg_rxn.degeneracy)
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for kinetics_detailes in kinetics_list:
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kinetics = kinetics_detailes[0]
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kinetics.change_rate(deg_rxn.degeneracy)
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if hasattr(kinetics, 'to_arrhenius'):
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kinetics = kinetics.to_arrhenius(dh_rxn298) # Convert ArrheniusEP to Arrhenius
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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:
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reaction_libraries=kinetics_libraries,
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kinetics_families='default',
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kinetics_depositories=['training'])
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for family in rmgdb.kinetics.families.values():
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family.add_rules_from_training(rmgdb)
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return rmgdb
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