Python version of the amazing Reaction Mechanism Generator (RMG).
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Latest commit 7b4de65 Dec 8, 2016 @nyee nyee committed on GitHub Merge pull request #836 from ReactionMechanismGenerator/clar_typo_fix
Fix typo in ClarTest.testPhenalene
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documentation Added another entry to the FAQ for issue #817 Nov 14, 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
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rmgpy Fix typo in ClarTest.testPhenalene Dec 7, 2016
scripts Delete empty python file scripts/simulateCantera.py 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 change to stable miniconda Oct 27, 2016
COPYING.txt change copyright time stamp for new year Sep 16, 2016
Makefile add 'scoop' target in Makefile Apr 4, 2016
README.md Added chat room suggestion to feedback section of readme Nov 14, 2016
bld.bat Save external packages to site-packages/external folder for windows b… Jan 22, 2016
build.sh Make anaconda build use official __version__ number Oct 18, 2015
cantherm.py memory logging is fixed Jul 24, 2016
deploy.sh make standard last commit msg for RMG-tests Oct 27, 2016
deploy_key.enc re-upload encrypted deploy key Feb 22, 2016
environment_linux.yml Add lpsolve55 to environment files and meta.yaml Dec 7, 2016
environment_mac.yml Add lpsolve55 to environment files and meta.yaml Dec 7, 2016
environment_windows.yml Add lpsolve55 to environment files and meta.yaml Dec 7, 2016
meta.yaml Add lpsolve55 to environment files and meta.yaml Dec 7, 2016
requirements.txt removed guppy dependency Oct 19, 2016
rmg.py removed guppy dependency Oct 19, 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 v2.0.0

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 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

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