kgp is a package for the postprocessing of molecular dynamics trajectories of organic semiconductors. It is built on MDAnalysis, NetworkX and YAeHMOP.
Installation is best done using the conda env file
git clone https://github.com/kugupu/kugupu.git
cd kugupu
# install requirements
conda env create -f kgp_env.yml
# install the kugupu package
pip install .cd kugupu/notebooks
jupyter notebook
Copyright (c) 2018-2019, Micaela Matta and Richard J Gowers
Project based on the Computational Chemistry Python Cookiecutter