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Duplicate family reaction #1336
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This is extremely odd. From what I can tell, these two reactions are completely identical. I thought that we should only have duplicate reactions from libraries or families with different templates. I will try to debug this. |
Do you upload your input file? I can't reproduce it just by running generateReactions. |
I couldn't replicate this behaviour on master. I'm closing the issue for now. |
I'm reopening the issue, just had this problem again. In the attached chemkin file, I relocated the problematic reactions to the top of the reactions block. Here they are:
Both have the same template. The rates are the same per reaction as the value the RMG website says under kinetics search. |
I ran your input file on current master of both py and database and got a different model.
The reaction you mentioned is not duplicated. The job crashed when generating the cantera file due to a different unmarked duplicate:
I think this may have a separate cause though, unrelated to the reaction you posted. What commits were you running on? |
I am getting duplicate H abstraction reactions. Cantera is giving
Sure enough
and
Not sure why the reactants are listed the other way, but it's the same reaction. They first showed up in a chemkin file when adding HNOO(1050) to the core, step 168. In the Cantera file
In the RMG log for that step
only one reaction is listed. The other reaction
The first reaction For what it's worth, I was running with Possible duplicate of #1823. Not sure which issue should be used for further discussion. |
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).
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. |
I got the two following identical duplicate H_Abstraction reactions:
As @mjohnson541 noted correctly, the reverse direction has a degeneracy of 2, but it's unclear to me why RMG duplicated this reaction.
@goldmanm and @mliu49, could you take a look and tell me what you think?
(
SO
is isoelectronic withO2
- both are birads,HSO
has two resonance structures with SLIMESS[O]
and[SH]=O
)The text was updated successfully, but these errors were encountered: