Skip to content
No description, website, or topics provided.
Python Jupyter Notebook Other
Branch: master
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
.github
bin
devtools First commit of Kugupu Jan 11, 2019
docs
kugupu
notebooks
.codecov.yml
.gitattributes add warning about visualising and memoryreader Mar 1, 2019
.gitignore First commit of Kugupu Jan 11, 2019
.travis.yml
LICENSE
MANIFEST.in add warning about visualising and memoryreader Mar 1, 2019
README.md Update README.md Sep 5, 2019
kgp_env.yml added docopt to requirements Sep 5, 2019
setup.cfg
setup.py
versioneer.py

README.md

Build Status

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 into new environment
conda env create -f kgp_env.yml
conda activate kgp
# 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

You can’t perform that action at this time.