hainm / kugupu

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 instructions

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 .

Example notebooks

cd kugupu/notebooks

jupyter notebook

Copyright

Copyright (c) 2018-2019, Micaela Matta and Richard J Gowers

Acknowledgements

Project based on the Computational Chemistry Python Cookiecutter