ReactionMechanismGenerator / ReactionMechanismGenerator/RMG-database
Incorrect labelling with importChemkinLibrary.py script
@kspieks is already working on this.
Since Apr 25, 2020.
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Description
Upon merging 4 models, I wanted to run the merged model further, which required using the importChemkinLibrary.py script to convert the newly created chem.inp into new thermo and kinetics libraries. However, running the rmg input file with the new library fails immediately. Below is an excerpt from output, which shows the failure occurs while attempting to load in the new kinetics library. I had specified the new libraries to be called the dummy name of new_library012345.
Loading kinetics library new_library012345 from ~/RMG-database/input/kinetics/libraries/new_library012345/reactions.py...
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rmgpy.exceptions.DatabaseError: Species [CH3](3) in kinetics library new_library012345 is missing from its dictionary.
I believe the error is due to the kinetics dictionary.txt not using indices, such as [CH3], while the kinetics reaction.py does use indices, such as [CH3](3).
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