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lines changed Original file line number Diff line number Diff line change @@ -98,7 +98,6 @@ def determine_rmg_kinetics(rmgdb: RMGDatabase,
9898 kinetics_list = family .get_kinetics (reaction = deg_rxn , template_labels = deg_rxn .template , degeneracy = deg_rxn .degeneracy )
9999 for kinetics_detailes in kinetics_list :
100100 kinetics = kinetics_detailes [0 ]
101- kinetics .change_rate (deg_rxn .degeneracy )
102101 if hasattr (kinetics , 'to_arrhenius' ):
103102 kinetics = kinetics .to_arrhenius (dh_rxn298 ) # Convert ArrheniusEP to Arrhenius
104103 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:
268267 reaction_libraries = kinetics_libraries ,
269268 kinetics_families = 'default' ,
270269 kinetics_depositories = ['training' ])
270+ for family in rmgdb .kinetics .families .values ():
271+ family .add_rules_from_training (rmgdb )
271272 return rmgdb
272273
273274
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