Metadata-Version: 2.1
Name: pygsm-gaussian
Version: 1.0.0
Summary: Reaction path searching
Home-page: https://github.com/ZimmermanGroup/pyGSM
Author: Cody Aldaz
Author-email: codyaldaz@gmail.com
Description-Content-Type: text/markdown
License-File: LICENSE

# 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. In this release, it can run with Gaussian software.

## 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
