kugupu is a package for the postprocessing of molecular dynamics trajectories of organic semi 8C39 conductors. It is built on MDAnalysis, NetworkX and YAeHMOP.
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 .cd kugupu/notebooks
jupyter notebook
Copyright (c) 2018-2025, Micaela Matta and Richard J Gowers
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Project based on the Computational Chemistry Python Cookiecutter