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

Fix issues with solvation thermo for C#O.

Added a new unit test for C#O and changed how we change lone pairs into
 bi-radicals to saturate.
latest commit 5a3ac97d53
@bslakman bslakman authored connie committed
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bin Remove binary symmetry from /bin (and add to .gitignore)
documentation Add a comment about the HBI method changes in the documentation.
examples Made an example RMG.sh script executable
external Remove outdated gprof2dot from external.
rmgpy Fix issues with solvation thermo for C#O.
.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 Give explicit link to official documentaiton in the README.md file.
cantherm.py Make psutil import for memory tracking optional in Cantherm
convertFAME.py Removing lingering references to LenardJones class
databaseTest.py Add parent child relationship check unit tests for thermo/solvation/s…
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/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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