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Python version of the amazing Reaction Mechanism Generator (RMG).

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Merge pull request #211 from pierrelb/webInpFileWriter

Fixes website input file writer
latest commit 82e60c6b8c
Connie Gao connie authored
Octocat-spinner-32 bin Remove binary symmetry from /bin (and add to .gitignore) May 25, 2012
Octocat-spinner-32 documentation Documentation: Added QM to the RMG API tree April 07, 2014
Octocat-spinner-32 examples 1,3-Hexadiene input file now saves QMfiles in the output directory. April 04, 2014
Octocat-spinner-32 external Add work_in_progress decorator for currently failing Unit Tests April 01, 2014
Octocat-spinner-32 rmgpy Merge pull request #211 from pierrelb/webInpFileWriter April 16, 2014
Octocat-spinner-32 testing Move some of the QM thermo testing scripts June 11, 2013
Octocat-spinner-32 unittest Merge remote-tracking branch 'GreenGroup/master' November 19, 2013
Octocat-spinner-32 .coveragerc Restore 'coverage' config file December 09, 2013
Octocat-spinner-32 .gitignore Updated .gitignore file December 09, 2013
Octocat-spinner-32 .travis.yml Try running eg1 as well as make test in travis testing. April 02, 2014
Octocat-spinner-32 COPYING.txt Added license file to repository root directory. February 04, 2011
Octocat-spinner-32 Makefile Makefile checks that you have PyDAS and PyDQED on your Python path April 01, 2014
Octocat-spinner-32 README.md Tweaks to the README April 02, 2014
Octocat-spinner-32 cantherm.py Log memory use at end of standalone CanTherm job. May 30, 2013
Octocat-spinner-32 convertFAME.py Removing lingering references to LenardJones class December 31, 2013
Octocat-spinner-32 diffModels.py Change 298K to 300K in many places to allow for November 27, 2013
Octocat-spinner-32 generateFluxDiagram.py Fixed bug in flux diagram generation requiring special species name f… June 04, 2013
Octocat-spinner-32 generateReactions.py Remove memory profiling from generateReactions.py February 19, 2014
Octocat-spinner-32 measure.py Created rmgpy.measure.main module for main MEASURE execution function. May 21, 2011
Octocat-spinner-32 mergeModels.py New command-line interface for mergeModels.py script. February 25, 2013
Octocat-spinner-32 pydas.pxd Moved rmgsolver package to rmg.solver. February 04, 2011
Octocat-spinner-32 requirements.txt Updated the requirements.txt file for PIP May 03, 2013
Octocat-spinner-32 rmg.py
Octocat-spinner-32 sensitivity.py Added stand-alone sensitivity analysis module. May 29, 2013
Octocat-spinner-32 setup.py setup.py cythonizes the new liquid reactor November 25, 2013
Octocat-spinner-32 thermoEstimator.py Add stand-alone thermo estimation module, similar to Java's ThermoDat… October 11, 2013
README.md

RMG Py - Reaction Mechanism Generator (Python Version)

This repository contains the Python version of Reaction Mechanism Generator (RMG), a tool for automatically generating kinetic models of chemical reaction mechanisms, and related projects. RMG is developed primarily by researchers in Prof. William Green's research group at the Massachusetts Institute of Technology and Prof. Richard West's research group at Northeastern University.

The most official repository is at https://github.com/GreenGroup/RMG-Py. There are some instructions at http://greengroup.github.com/RMG-Py/ including details on how to install RMG-Py and its numerous dependencies.

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

Details of the (earlier established) Java version of RMG can be found on Sourceforge (although it too is developed here on github).

Please email rmg_dev@mit.edu if you have any questions.

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