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Improvements needed to importChemkinLibrary.py and loadChemkinFile()

Open mliu49 opened this issue 6 years ago • 1 comments

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 readComments argument to importChemkinLibrary.py which can be passed to loadChemkinFile so we ignore comments when loading non-RMG files.

mliu49 avatar Apr 24 '19 15:04 mliu49

Hi @mliu49 , Any updates on this script? Since I also want to import the library using this script but encounter many errors.

NUSCondy avatar Nov 09 '21 13:11 NUSCondy

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.

github-actions[bot] avatar Jun 21 '23 22:06 github-actions[bot]