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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


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.

development versions

  1. git clone
  2. cd dfttk
  3. pip install -e .


from dfttk import get_wf_gibbs. Examples forthcoming.




DFTTK is MIT licensed. See LICENSE

Project details

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