Fix duplicate degeneracy multiplication and add training rules to kinetics families#803
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Fix duplicate degeneracy multiplication and add training rules to kinetics families#803
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[WIP] Remove duplicate rate multiplication and update RMG database
Fix duplicate degeneracy multiplication and add training rules to kinetics families
Oct 16, 2025
Co-authored-by: calvinp0 <56573970+calvinp0@users.noreply.github.com>
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FWIW, Gemini says the issue is a circular import inside rmgpy.kinetics.model I tried relocating |
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Problem
The
rmg_kinetics.pyscript had two issues affecting the accuracy of kinetic rate coefficient calculations:Double multiplication of the A factor by degeneracy: The code was multiplying the rate coefficient by degeneracy twice - once internally in
family.get_kinetics()(which accepts adegeneracyparameter) and again explicitly viakinetics.change_rate(deg_rxn.degeneracy). This resulted in incorrect rate coefficients.Missing training rules incorporation: When loading the RMG database, training rules were not being added to kinetics families, which could result in incomplete kinetic data.
Changes
1. Removed duplicate degeneracy multiplication (line 101)
2. Added training rules to kinetics families
Impact
Original prompt
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