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Code to convert RMG mechanism files into KMC input files

Planned KMC Codes to Support

  • Monte Coffee
  • Zacros
  • SPPARKS

TODO

  • Cantera mechanism reader
  • Chemkin mechanism reader
  • Monte Coffee writer
  • Zacros writer
  • identify favored binding sites - use RMG species dictionary to identify which atom is bound to the surface?
  • specify multiple surface facets (to start, assume fcc(111) facet)

Usage

  1. Create a directory with your mechanism file
  2. python rmg2kmc.py input_file.yaml