A collection of python scripts to help with general comp chem hpc work

List functions here...

These scripts rely on a number of packages to work correctly. For symmetry functions, spglib, pymatgen, and seekpath are required. For the mp-get script, ase is an optional dependancy.

Materials-toolbox uses Pip and setuptools for installation. You probably already have this; if not, your GNU/Linux package manager will be able to oblige with a package named something like python-setuptools. On Max OSX, the Python distributed with Homebrew includes setuptools and Pip.

From the directory containing this README:

pip install --user .

will install a version of the materials-toolbox scripts in your userspace.

The materials-toolbox code is made available under the MIT License