Density functional theory workflows for finite temperature thermodynamics based on atomate workflows. Created by the Phases Research Lab
Project description
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
Installation
DFTTK requires Python 3. Python 2 support for NumPy ends 2019-01-01.
pip
From the command line, run pip install dfttk
conda
Anaconda packages of DFTTK are currently not supported. If you are using Anaconda, you should be able to install with pip.
development versions
git clone https://github.com/phasesresearchlab/dfttk
cd dfttk
pip install -e .
Use
from dfttk import get_wf_gibbs. Examples forthcoming.
Contributing
See CONTRIBUTING.rst
License
DFTTK is MIT licensed. See LICENSE
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