Python version of the amazing Reaction Mechanism Generator (RMG).
Python Jupyter Notebook Other
Latest commit 5e2965c Oct 19, 2016 @goldmanm goldmanm removed guppy dependency
removed guppy dependency from the requirements files and the
commented out guppy code as well.
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documentation PDF documentation for release 2.0.0 has been updated Sep 16, 2016
examples Added the keepIrreversible option. Sep 15, 2016
external Remove Symmetry from external folder because it is now an anaconda pa… Jan 22, 2016
ipython Add global uncertainty notebook which uses classes from Aug 24, 2016
rmgpy Fix and speed up test_liquidInputReading Oct 14, 2016
scripts Delete empty python file scripts/ Aug 4, 2016
testing described unused method Oct 11, 2016
.coveragerc Restore 'coverage' config file Dec 10, 2013
.gitignore Add ipython folder to gitignore except for .ipynb files Jun 16, 2016
.travis.yml Update Travis conda environment to use environment_linux.yml Jun 30, 2016
COPYING.txt change copyright time stamp for new year Sep 16, 2016
Makefile add 'scoop' target in Makefile Apr 4, 2016 change RMG-Py version number from 1.0.4 to 2.0.0 Sep 16, 2016
bld.bat Save external packages to site-packages/external folder for windows b… Jan 22, 2016 Make anaconda build use official __version__ number Oct 18, 2015 memory logging is fixed Jul 24, 2016 correct if..then..else conditional in deploy bash script May 18, 2016
deploy_key.enc re-upload encrypted deploy key Feb 22, 2016
environment_linux.yml removed guppy dependency Oct 19, 2016
environment_mac.yml removed guppy dependency Oct 19, 2016
environment_windows.yml removed guppy dependency Oct 19, 2016
meta.yaml removed guppy dependency Oct 19, 2016
requirements.txt removed guppy dependency Oct 19, 2016 removed guppy dependency Oct 19, 2016 Modify so you can do eg. "build_ext main solver". Mar 16, 2016

Reaction Mechanism Generator (RMG)

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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

Latest Stable Release

RMG v2.0.0

View the Release Notes.

How to Install

View the Download and Install page.


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


How to Give Feedback

Please post any issues you may have to the issues page or email 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

Continuous Integration

We have a continuous integration build test suite which you can access at The current build status is Build Status