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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

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

Use

from dfttk import get_wf_gibbs. Examples forthcoming.

Contributing

See CONTRIBUTING.rst

License

DFTTK is MIT licensed. See LICENSE

Project details


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