kugupu - a molecular network generator to study charge transport pathways in organic materials

kugupu is a package for the postprocessing of molecular dynamics trajectories of organic semiconductors. It is built on MDAnalysis, NetworkX and YAeHMOP.

Installation

Installation is best done using the environment file provided:

git clone https://github.com/kugupu/kugupu.git
cd kugupu
# install requirements into new environment
conda env create -f environment.yml
conda activate kgp
# install the kugupu package
pip install .

Example Notebooks

cd kugupu/notebooks

jupyter notebook

Copyright

Copyright (c) 2018-2025, Micaela Matta and Richard J Gowers

Why Kugupu?

See this Portlandia clip on youtube for context.

Acknowledgements

Project based on the Computational Chemistry Python Cookiecutter