RMG-Py
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Improvements needed to importChemkinLibrary.py and loadChemkinFile()
As highlighted by #1581 and #1582, there are a number of improvement which should be made to importChemkinLibary.py and the Chemkin file parser. Note that importChemkinLibrary.py is located in RMG-database/scripts, but I thought I would post the issue here for visibility.
- [ ] Check for and ignore comment lines when searching for the main input sections (code location)
- [ ] Check that species in the Chemkin file have adjacency lists provided in the dictionary (this could be implemented in
chemkin.pyx, or we could catch the error and provide a helpful message here) - [ ] Don't append the source library to the long description in the kinetics library entry if reaction.library is "Unclassified" (code location)
- [ ] Add
readCommentsargument toimportChemkinLibrary.pywhich can be passed toloadChemkinFileso we ignore comments when loading non-RMG files.
Hi @mliu49 , Any updates on this script? Since I also want to import the library using this script but encounter many errors.
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