No DUPLICATE mark for P-dep and Disproportionation reactions

[jimchu10]

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.

• OS: Ubuntu 18
• Installation method: (e.g. installation from binary or source, with or without anaconda)
• RMG version information: 2.3.0
  • RMG-Py: 8ce334d
  • RMG-database: bcfb15f

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 /

[rwest]

Are you sure Chemkin (I assume that's the goal) requires DUPLICATE tags? One of them is pressure-depnedent and one is not, and often that means they are not considered duplicates by Chemkin.

RMG-Py/rmgpy/chemkin.pyx

Line 1815 in 85c81ea

# Reactions with mixed pressure dependence do not need to be marked duplicate in Chemkin

However, both are written without an (+M), so it's definitely a confusing example. Can you try it in a few versions of Chemkin?

(How to deal with Cantera is another issue...)

[github-actions]

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.