Python version of the amazing Reaction Mechanism Generator (RMG).
Python Other
Latest commit 3211415 Jul 26, 2016 @connie connie committed on GitHub Merge pull request #713 from ReactionMechanismGenerator/fix_tree_aver…
…aging

Very big change to the tree averaging in RMG kinetics: now we generate all combinations of cross-level rules and fill them with averages containing distance-1 rules only.  When estimating kinetics, we now choose the best match rate rule based off of Euclidean distance, rather than Manhattan distance.
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documentation Add additional details on how the 'reactive' flag for species works Jul 19, 2016
examples Creates a wallTime specified in the input file after which the Jul 21, 2016
external Remove Symmetry from external folder because it is now an anaconda pa… Jan 22, 2016
ipython Add a generate reaction ipython notebook Jul 6, 2016
rmgpy Select the rate rules to average based on the norm distance Jul 26, 2016
scripts temporarily deactivate writing thermo library in thermoEstimator Jul 18, 2016
testing Avoid ERROR for nodes with no parents when testing database. Jul 5, 2016
.coveragerc Restore 'coverage' config file Dec 9, 2013
.gitignore Add ipython folder to gitignore except for .ipynb files Jun 16, 2016
.travis.yml Update Travis conda environment to use environment_linux.yml Jun 30, 2016
COPYING.txt Edit main copyright stamps to reflect year change. Jul 17, 2015
Makefile add 'scoop' target in Makefile Apr 4, 2016
README.md Update to version 1.0.3 Feb 4, 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 correct if..then..else conditional in deploy bash script May 18, 2016
deploy_key.enc re-upload encrypted deploy key Feb 22, 2016
environment_linux.yml Add ffmpeg to environment.yml Jul 13, 2016
environment_mac.yml Add ffmpeg to environment.yml Jul 13, 2016
environment_windows.yml Add ffmpeg to environment.yml Jul 13, 2016
meta.yaml Add version requirement for pydot 1.2.2 Jul 12, 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)

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