seatonullberg/matscipy

Materials science with Python at the atomic-scale

Matscipy

This repository contains generic Python materials science tools built around the Atomic Simulation Environment (ASE).

Build status

Compilation/installation follows the standard distutils route:

python setup.py build
python setup.py install

If building on Mac OS X, we recommend you use the GCC toolchain

CC=gcc CXX=g++ python setup.py build

Documentation

Sphinx-generated documentation for the project can be found here.

Dependencies

The package requires :

• numpy - http://www.numpy.org/
• scipy - http://www.scipy.org/
• ASE - https://wiki.fysik.dtu.dk/ase/

Optional packages :

• quippy - http://www.github.com/libAtoms/QUIP
• atomistica - https://www.github.com/Atomistica/atomistica
• chemview - https://github.com/gabrielelanaro/chemview