This repo contains the custom workflows developed by the Phases Research Lab that do not fit into the scope of the public atomate repository.

The following workflows are currently implemented: - Gibbs energy workflow for stable structures

or under development: - Minimum volume finding workflow

DFTTK requires Python 3. Python 2 support for NumPy ends 2019-01-01.

From the command line, run pip install dfttk

Anaconda packages of DFTTK are currently not supported. If you are using Anaconda, you should be able to install with pip.

1. git clone https://github.com/phasesresearchlab/dfttk
2. cd dfttk
3. pip install -e .

from dfttk import get_wf_gibbs. Examples forthcoming.

See CONTRIBUTING.rst

DFTTK is MIT licensed. See LICENSE