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