Python version of the amazing Reaction Mechanism Generator (RMG).
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fix polycyclic test non-deterministic behavior
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rmgpy fix polycyclic test non-deterministic behavior Aug 26, 2016
scripts Delete empty python file scripts/simulateCantera.py Aug 4, 2016
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.coveragerc Restore 'coverage' config file Dec 10, 2013
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.travis.yml Update Travis conda environment to use environment_linux.yml Jun 30, 2016
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build.sh Make anaconda build use official __version__ number Oct 18, 2015
cantherm.py memory logging is fixed Jul 24, 2016
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meta.yaml added ffmpeg to meta.yml for binnary build Aug 23, 2016
requirements.txt add pyzmq to requirements.txt (SCOOP dependency) Dec 1, 2015
rmg.py remove inputFile, outputDir parameters from rmg.initialize() May 18, 2016
setup.py Modify setup.py so you can do eg. "build_ext main solver". Mar 16, 2016

README.md

Reaction Mechanism Generator (RMG)

Join the chat at https://gitter.im/ReactionMechanismGenerator/RMG-Py

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

Latest Stable Release

RMG v1.0.3

View the Release Notes.

How to Install

View the Download and Install page.

Documentation

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

Credits

How to Give Feedback

Please post any issues you may have to the issues page 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

Continuous Integration

We have a continuous integration build test suite which you can access at https://travis-ci.org/ReactionMechanismGenerator/RMG-Py The current build status is Build Status