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Latest commit be8325b May 19, 2017 @KEHANG KEHANG committed on GitHub Merge pull request #1025 from ReactionMechanismGenerator/mech_analyzer
fix species string parsing typo
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documentation Allow users to input lists of strings for reactionLibraries Apr 18, 2017
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external Remove Symmetry from external folder because it is now an anaconda pa… Jan 22, 2016
ipython update demo example chemkin files for parseSource ipynb Apr 18, 2017
rmgpy fix species string parsing typo May 18, 2017
scripts Add the remaining part of the docstring for diffModels.py May 11, 2017
testing Remove debugging print statements from databaseTest Mar 6, 2017
.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 year range Mar 7, 2017
Makefile add 'scoop' target in Makefile Apr 4, 2016
README.md update version number to 2.1.0 Mar 7, 2017
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 currently we only have muq linux version work Mar 31, 2017
environment_mac.yml currently we only have muq linux version work Mar 31, 2017
environment_windows.yml cairo and cairocffi are available in RMG channel now Apr 7, 2017
meta.yaml Add mock to environment/meta/requirements files Mar 21, 2017
requirements.txt Add mock to environment/meta/requirements files Mar 21, 2017
rmg.py Enables new flag -k to give detailed sources from families Jan 23, 2017
setup.py Add new kekulize module Apr 21, 2017

README.md

Reaction Mechanism Generator (RMG)

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 v2.1.0 Anaconda-Server Badge

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

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