No DUPLICATE mark for P-dep and Disproportionation reactions #1624
Labels
abandoned
abandoned issue/PR as determined by actions bot
stale
stale issue/PR as determined by actions bot
Topic: Kinetics
Topic: PDep
Bug Description
When running RMG P-dep jobs, no DUPLICATE marks will be given in the output Chemkim files for same reactions duplicate in P-dep network and disproportionation reactions
How To Reproduce
By running any RMG P-dep jobs
Expected Behavior
RMG should be able to recognize these DUPLICATE reactions and mark them.
Installation Information
Describe your installation method and system information.
Additional Context
Example:
! Reaction index: Chemkin #116; RMG #339
! Template reaction: Disproportionation
! Flux pairs: C3H7(41), C3H6(57); O2(4), HO2(12);
! Matched reaction 15 C3H7-2 + O2 <=> HO2 + C3H6-2 in Disproportionation/training
! This reaction matched rate rule [O2b;C/H2/Nd_Csrad]
! family: Disproportionation
C3H7(41)+O2(4)=HO2(12)+C3H6(57) 1.833000e+13 0.000 14.850
! Reaction index: Chemkin #117; RMG #360
! PDep reaction: PDepNetwork #5
! Flux pairs: C3H7(41), C3H6(57); O2(4), HO2(12);
C3H7(41)+O2(4)=HO2(12)+C3H6(57) 1.000e+00 0.000 0.000
PLOG/ 0.098692 1.293e+12 -0.274 3.725 /
PLOG/ 0.392901 2.401e+12 -0.327 4.664 /
PLOG/ 1.564168 5.567e+11 -0.124 5.313 /
PLOG/ 6.227065 1.119e+10 0.372 5.531 /
PLOG/ 24.790392 2.617e+07 1.117 5.302 /
PLOG/ 98.692327 2.047e+04 1.969 4.761 /
The text was updated successfully, but these errors were encountered: