Reaction path searching
Project description
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.:
conda create -n gsm_env
source activate gsm_env
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
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