bwvdg / pygsm

pyGSM

=======> Please see LICENCE for licensing and copyright information <=====
============> Zimmerman Group, University of Michigan <==============

Overview

pyGSM (Python + GSM) is a reaction path and photochemistry tool. Key features It combines the powerful tools of python with the Growing String Method to allow for rapid prototyping and improved readability.

Documentation

See https://zimmermangroup.github.io/pyGSM/

Install instructions

Install the code using python setup.py install.
You can also install locally without sudo permissions like: python setup.py install --prefix ~/.local You might need to create the folder ~/.local/lib/ if setup.py complains about the folder not existing.

It's also recommended to do the installation within a conda environment e.g.:

1. conda create -n gsm_env
2. source activate gsm_env
3. python setup.py install --prefix ~/.local

Requirements

Python 3 is preferred
numpy
matplotlib
six
networkx

LICENCE Notifications

This project contains source material from the geomeTRIC package.
Copyright 2016-2019 Regents of the University of California and the Authors
Authors: Lee-Ping Wang, Chenchen Song\ https://github.com/leeping/geomeTRIC/blob/master/LICENSE

Credits:

Cody Aldaz (lead author)
Prof. Paul Zimmerman
Prof. Lee-Ping Wang
Prof. Todd Martinez