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Generating an unmarked duplicate Disproportionation reactions #1823
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There was one other duplicate pair in the same model (ck2cti only reports them one at a time)
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I think #1336 is related. |
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
All recent examples of this have either the reactants or the products in a different order. The After fixing this, there's a residual problem. The function REMOVES duplicate flags if it thinks they don't belong, but they might belong for a different reason than the one being checked. Attempts to fix these are in PR #1856 |
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
Hopefully fixes ReactionMechanismGenerator#1823 and ReactionMechanismGenerator#1336 This whole procedure is probably a bit slow and could probably be optimized, or done less often. If it matters (don't do it before profiling).
This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days. |
Bug Description
When converting a chemkin file generated by RMG into cantera using ck2cti I got this error:
Looking at the annotated chemkin file, sure enough these reactions are unmarked duplicates:
They even have exactly the same rate rules.
The reactants are listed in a different order, however.
How To Reproduce
The species in question are
So hopefully putting the two reactants in an input file will reproduce.
Expected Behavior
Duplicates would be eliminated, merged, or marked as DUPLICATE in the chemkin output.
Installation Information
Describe your installation method and system information.
Possible links
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