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README.md

Reaction Mechanism Generator (RMG)

Build status Codecov report Codacy report GitHub release Anconda Gitter 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 CanTherm, the package for calculating thermodynamics, high-pressure-limit rate coefficients, and pressure dependent rate coefficients from quantum chemical calculations. CanTherm is compatible with a variety of ab initio quantum chemistry software programs, including but not limited to Gaussian, MOPAC, QChem, and MOLPRO.

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

Alternatively, PDF versions of all the documentation can also be found in the documentation folder of the source code.

How to Contribute

Please see the Contributor Guidelines for details on how to contribute to RMG-Py 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