Skip to content

ReactionMechanismGenerator/RMG-Py

Folders and files

NameName
Last commit message
Last commit date

Latest commit

a132d89 · Dec 1, 2024
Mar 6, 2024
Nov 27, 2024
Dec 1, 2024
Nov 24, 2024
Nov 21, 2024
Nov 21, 2024
Nov 24, 2024
Mar 6, 2024
Dec 1, 2024
Aug 9, 2023
Aug 2, 2023
Apr 23, 2023
Sep 8, 2017
Oct 26, 2024
Aug 2, 2023
Jun 15, 2024
Apr 12, 2023
Oct 11, 2024
Aug 10, 2023
Aug 2, 2023
Aug 2, 2023
May 24, 2023

Repository files navigation

Reaction Mechanism Generator (RMG)

Codecov report GitHub release Anconda RMG Website

Description

This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatically generating chemical reaction mechanisms for modeling reaction systems including pyrolysis, combustion, atmospheric science, and more.

It also includes Arkane, the package for calculating thermodynamics, high-pressure-limit rate coefficients, and pressure dependent rate coefficients from quantum chemical calculations. Arkane is compatible with a variety of ab initio quantum chemistry software programs: Gaussian, Q-Chem, Molpro, Orca, Psi4, and TeraChem.

Source Code Repository

How to Install

You can either download the source from GitHub and compile yourself, or download the binaries from Anaconda. Please see the Download and Install page for detailed instructions.

Documentation

How to Contribute

Please see the Contributor Guidelines for details on how to contribute to RMG-Py, Arkane, or RMG-database.

How to Give Feedback

Please post any issues you may have to the issues page or drop in to the chat room or email rmg_dev@mit.edu if you have questions.

Useful Links

  • Interactive Website: Visit this site to visualize RMG-generated models, view the databases, and perform thermodynamics and kinetics searches
  • Wiki: a wiki for developer notes
  • Issues Page: view current issues and feature requests

Credits

Resources and References

The resources and relevant publications are listed here on the RMG-website. Please at least cite our latest publication on Reaction Mechanism Generator v3.0 and other relevant publications when publishing the results using our software.

How to cite

Please include the following citations if RMG, RMG-database, and/or Arkane were used for an academic study:

License Information

RMG is a free, open-source software package (distributed under the MIT/X11 license).