README

POLARIS: Path of Least Action Recursive Survey

This repository contains the software implementation for our paper POLARIS: path of least action analysis on energy landscapes (Seitz E. and Frank J., doi: 10.1021/acs.jcim.9b01108). It contains tools to apply the discussed methods to energy landscapes.

Installation

1. Install latest version of Anaconda: https://www.anaconda.com/download/

2. Use the .yml file found within the repository to install the environment for your operating system, via either:

   conda env create -f env_linux.yml
   
   conda env create -f env_mac.yml
   

   If any problems emerge, try to continue instead with the following commands:

   2a. Create environment:

   conda create --no-default-packages -n polaris python=3
   

   2b. Open environment first before installing packages inside:

   conda activate polaris
   

   2c. Install packages in environment:

   pip install --upgrade pip
   pip install PyQt5
   pip install matplotlib
   conda install -c anaconda psutil
   

3. If environment not already open, it must be sourced each time before program is run:

   conda activate polaris
   

4. Run program from POLARIS_GUI.py directory via:

   python POLARIS_GUI.py
   

5. When done using program, always exit environment via:

   conda deactivate
   

Attribution:

Please cite E. Seitz and J. Frank (2019); doi: 10.1021/acs.jcim.9b01108 if you find this method useful in your research. If needed, this GitHub repository can additionally be cited via

License:

Copyright 2018-2020 Evan Seitz

For further details, please see the LICENSE file.