ReactionMechanismGenerator / RMG-website

A Django-powered website for Reaction Mechanism Generator (RMG)
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Fix kinetic search due to removal of group additivity methods for rates from RMG-Py #270

Closed jonwzheng closed 7 months ago

jonwzheng commented 7 months ago

Issue

See https://github.com/ReactionMechanismGenerator/RMG-Py/issues/2605. Group additivity methods for kinetics were removed from RMG-Py. As a result, many kinetic searches using RMG website fail with ValueError.

It is not clear whether these will return, and I expect there will probably be some discussion about this - but that might take some time. This PR is a temporary (and possibly permanent, if we decide to just permanently retire group additivity methods) workaround that removes any mentions to kinetic group additivity methods from the RMG-website codebase.

How to replicate

See difference between kinetic searches RMG-dev: https://rmg.mit.edu:888/database/kinetics/reaction/reactant1=1%20C%20u0%20p0%20c0%20%7B2,S%7D%20%7B3,S%7D%20%7B4,S%7D%20%7B5,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0A5%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__reactant2=multiplicity%203%0A1%20O%20u1%20p2%20c0%20%7B2,S%7D%0A2%20O%20u1%20p2%20c0%20%7B1,S%7D%0A__product1=multiplicity%202%0A1%20C%20u1%20p0%20c0%20%7B2,S%7D%20%7B3,S%7D%20%7B4,S%7D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__product2=multiplicity%202%0A1%20O%20u0%20p2%20c0%20%7B2,S%7D%20%7B3,S%7D%0A2%20O%20u1%20p2%20c0%20%7B1,S%7D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0A__res=True RMG main: https://rmg.mit.edu/database/kinetics/results/reactant1=1%20C%20u0%20p0%20c0%20%7B2,S%7D%20%7B3,S%7D%20%7B4,S%7D%20%7B5,S%7D%0D%0A2%20H%20u0%20p0%20c0%20%7B1,S%7D%0D%0A3%20H%20u0%20p0%20c0%20%7B1,S%7D%0D%0A4%20H%20u0%20p0%20c0%20%7B1,S%7D%0D%0A5%20H%20u0%20p0%20c0%20%7B1,S%7D__reactant2=multiplicity%203%0D%0A1%20O%20u1%20p2%20c0%20%7B2,S%7D%0D%0A2%20O%20u1%20p2%20c0%20%7B1,S%7D__res=True