theochem/cellcutoff

Library for periodic boundary conditions and real-space cutoff calculations

CellCutoff is a library for periodic boundary conditions and real-space cutoff calculations.

Installation

When you are interested in using cellcutoff (without needing to modify it), you can install cellcutoff with conda. After installing and activating a miniconda environment, run:

conda install -c theochem cellcutoff python-cellcutoff

If you are interesed in working on the development of cellcutoff, you first need to check out the latest version from the git repository

git clone git@github.com:theochem/cellcutoff.git
cd cellcutoff

Then install Roberto and run it in the root of the repository:

pip install --user --upgrade 'roberto<2.0.0'
rob quality

This will build cellcutoff in-place and run all tests. More details for potential contributors are given in CONTRIBUTING.rst.