xiaoruiDong/RMG-tools

A toolbox providing several handy functions to facilitate RMG and ARC related jobs

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README

RMG-tools

A toolbox providing several handy functions to facilitate RMG and ARC related jobs

Current functions:

  • Thermo library:
    1. Remove a specis if it is contained in several thermo library
    2. Combine ARC thermo libraries into a base thermo library
    3. Merge several thermo libraries together
  • Kinetic library:
    1. Convert chemkin file to kinetic library given species dictionary
  • RMG to ARC:
    1. Convert Sensitivity and ROP result to ARC input file

Contributors

xiaoruiDong

Issues