kugupu - a molecular network generator to study charge transport pathways in amorphous materials
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 into new environment conda env create -f kgp_env.yml conda activate kgp # 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