This repository contains generic Python materials science tools built around the Atomic Simulation Environment (ASE).
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
Sphinx-generated documentation for the project can be found here.
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