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