============= PRL Workflows

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:

or under development:

• An implementation of the calculation of the formation of unstable phases with NEB based on A. van de Walle et. al., Nat. Com. 6 (2015)

You can also find some scripts for basic atomate calculations in the scripts folder. Simply configure the settings as you want them run the script using Python on a system that is configured to connect to your LaunchPad. The scripts are designed to be flexible enough to run to scaffold basic calculations you might run. The examples folder contains real examples of workflows that have been used.

Installation

1. You should ideally download this repo to your codes directory in your atomate installation
2. Install it as editable using pip (pip install -e .)

Contributing

See CONTRIBUTING.rst_

.. _CONTRIBUTING.rst: CONTRIBUTING.rst

License

prlworkflows is MIT licensed. See LICENSE_

.. _LICENSE: LICENSE