ramirjos / rmg-py

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

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 Arkane, the package for calculating thermodynamics, high-pressure-limit rate coefficients, and pressure dependent rate coefficients from quantum chemical calculations. Arkane is compatible with a variety of ab initio quantum chemistry software programs: Gaussian, MOPAC, QChem, and MOLPRO.

Source Code Repository

• RMG Github Repository: contains the latest source code for RMG
• RMG-database Github Repository: contains source code for the latest version of the database

How to Install

You can either download the source from GitHub and compile yourself, or download the binaries from Anaconda. Please see the Download and Install page for detailed instructions.

Documentation

• RMG Documentation (PDF version)
• Arkane Documentation (PDF version)
• RMG API Reference (PDF version)

How to Contribute

Please see the Contributor Guidelines for details on how to contribute to RMG-Py or RMG-database.

How to Give Feedback

Please post any issues you may have to the issues page or drop in to the chat room or email [email protected] 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

Credits

• Professor William H. Green's research group at the Massachusetts Institute of Technology
• Professor Richard H. West's research group at Northeastern University.