This repository contains generic Python materials science tools build around the Atomic Simulation Environment (ASE).
Sphinx-generated documentation for the project can be found here.
The package requires
- numpy - http://www.numpy.org/
- scipy (optional) - http://www.scipy.org/
- ASE - https://wiki.fysik.dtu.dk/ase/
Some functionality relies on the following interatomic modeling toolkits
- quippy - http://www.jrkermode.co.uk/quippy/
- atomistica - https://www.github.com/pastewka/atomistica/