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

Merge chemkin parsing changes.

Various changes to the reading and interpretation of chemkin files.
These changes are all from our chemkin importer tool branch, but apply
to code in the master RMG, so I've rebased them here.
Mostly they make things more robust to a variety of weird chemkin
files that are out there in the literature.

Closes pull request #400
latest commit eeab6d4d60
@rwest rwest authored
Failed to load latest commit information.
bin Remove binary symmetry from /bin (and add to .gitignore)
documentation added more cantherm doc
examples Made an example RMG.sh script executable
external Remove outdated gprof2dot from external.
rmgpy Warn when discarding comments from chemkin file being read.
.coveragerc Restore 'coverage' config file
.gitignore Adding solver settings.pxi file to .gitignore and deleting the file i…
.travis.yml Change travis build to point to master PyDAS branch
COPYING.txt Added license file to repository root directory.
Makefile Add --exe flag to nosetests in Makefile to search executable test files
README.md Update README.md with new links to ReactionMechanismGenerator org.
cantherm.py Make psutil import for memory tracking optional in Cantherm
convertFAME.py Removing lingering references to LenardJones class
databaseTest.py Add a unit test to ensure that reaction templates in families are def…
diffModels.py use getSymmetryNumber in species and thermo to use cached results
generateFluxDiagram.py Change sensitivity attribute to sensitiveSpecies attribute in Reactio…
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 Working copy with just DASSL
pydaspk.pxd Add a sensitivity keyword in the Makefile to make RMG-Py with DASPK.
requirements.txt use try..except statement to reduce verbosity of parametrized tests
requirements_cantherm.txt Add a requirements_cantherm.txt file for making Cantherm solo.
rmg.py Report what settings are and where they came from.
sensitivity.py Changing input option `saveConcentrationProfiles` to `saveSimulationP…
setup.py Change 'make cantherm' to make cantherm capable of running using this…
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/ReactionMechanismGenerator/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/ReactionMechanismGenerator/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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