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

added to doc: analyze output

adding more to the documentation as I start using RMG to generate
models.
latest commit eaffebd03d
Enoch Dames enochd authored
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bin Remove binary symmetry from /bin (and add to .gitignore)
documentation added to doc: analyze output
examples Small CanTherm bug fix with a couple updates to documenation
external Remove outdated gprof2dot from external.
rmgpy Perform special check for aromatic isomers to ensure that they are no…
testing/qm Move some of the QM thermo testing scripts
unittest/qm Merge remote-tracking branch 'GreenGroup/master'
.coveragerc Restore 'coverage' config file
.gitignore Updated .gitignore file
.travis.yml Revert "Point travis to my own RDKit fork, temporarily."
COPYING.txt Added license file to repository root directory.
Makefile Remove old coverage files before running nose tests when using 'make …
README.md Give explicit link to official documentaiton in the README.md file.
cantherm.py Log memory use at end of standalone CanTherm job.
convertFAME.py Removing lingering references to LenardJones class
databaseTest.py Add parent child relationship check unit tests for thermo/solvation/s…
diffModels.py Change 298K to 300K in many places to allow for
generateFluxDiagram.py Fixed bug in flux diagram generation requiring special species name f…
generateReactions.py Remove memory profiling from generateReactions.py
measure.py Created rmgpy.measure.main module for main MEASURE execution function.
mergeModels.py New command-line interface for mergeModels.py script.
pydas.pxd Moved rmgsolver package to rmg.solver.
requirements.txt use try..except statement to reduce verbosity of parametrized tests
rmg.py Report what settings are and where they came from.
sensitivity.py Added stand-alone sensitivity analysis module.
setup.py setup.py cythonizes the new liquid reactor
thermoEstimator.py Apply solvation correction if required

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 can be found on github and is located at https://github.com/GreenGroup/RMG-Py. Instructions on how to use RMG can be found in the Documentation 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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