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Removed a comment from 2003_Miller kin lib#617

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hwpang merged 1 commit intomainfrom
2003_Miller
Apr 23, 2023
Merged

Removed a comment from 2003_Miller kin lib#617
hwpang merged 1 commit intomainfrom
2003_Miller

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@alongd alongd commented Apr 22, 2023

I got the following trace when simulating an RMG-genrated Chemkin file usng RMG's constant T/P reactor:


  File "rmgpy/chemkin.pyx", line 945, in rmgpy.chemkin.load_chemkin_file
  File "rmgpy/chemkin.pyx", line 972, in rmgpy.chemkin.load_chemkin_file
  File "rmgpy/chemkin.pyx", line 1446, in rmgpy.chemkin.read_reactions_block
  File "rmgpy/chemkin.pyx", line 1440, in rmgpy.chemkin.read_reactions_block
  File "rmgpy/chemkin.pyx", line 716, in rmgpy.chemkin.read_reaction_comments
rmgpy.exceptions.ChemkinError: Unexpected species identifier CBS-QB3 encountered in flux pairs for reaction C6H6(272) <=> B(274).

RMG did not read the flux pair correctly, and for some reason read the following line which was taken from a library comment.

This is the reaction it errored on:

! Reaction index: Chemkin #2097; RMG #2090
! Library reaction: 2003_Miller_Propargyl_Recomb_High_P
! Flux pairs: C6H6(272), B(274); 
! CBS-QB3 calculated
! Ea raised from 172.4 to 187.3 kJ/mol to match endothermicity of reaction.
C6H6(272)=B(274)                                    1.012000e+13 0.100     44.755

I couldn't understand why RMG read two lines instead of one when analyzing the flux pairs. The reaction comment above can be used to debug it. As a quick patch, I'm removing the single comment from the 2003_Miller_Propargyl_Recomb_High_Pkinetic library.

@alongd alongd requested a review from hwpang April 23, 2023 17:58
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hwpang commented Apr 23, 2023

Looks good to me.

@hwpang hwpang merged commit 6c02790 into main Apr 23, 2023
@hwpang hwpang deleted the 2003_Miller branch April 23, 2023 21:12
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@alongd @hwpang