pygsm-gaussian 1.0.1

Reaction path searching

pyGSM

pyGSM (Python + GSM) is a reaction path and photochemistry tool. It combines the powerful tools of python with the Growing String Method to allow for rapid prototyping and improved readability. This forked repo is from https://github.com/ZimmermanGroup/pyGSM. This repo was modified so it can run with Gaussian software. This package has been published in PyPi so you can easily download it.

Documentation

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

Install instructions

Option 1: Installing from PyPi

1. conda create -n gsm_env python=3.8
2. conda activate gsm_env
3. conda install -c conda-forge xtb-python
4. conda install -c conda-forge cclib=1.7.1
5. conda install -c conda-forge ase=3.22.1
6. conda install xtb=6.4.1
7. pip install pygsm-gaussian

Option 2: Installing from source

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

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