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AiiDA-Gollum plugins and workflows

A plugin with the Gollum transport code interface to the AiiDA system.

The Gollum input plugin, parser, workflow and examples were developed by Víctor Manuel García-Suárez.

This version of the plugin only works with the aiida-0.12.0 version.

Aiida

Documentation

Basic documentation can be found in:

https://github.com/garsua/aiida-gollum/tree/master/docs

Installation

Install the plugin by executing, from the top level of the plugin directory:

pip install -e .

As a pre-requisite, this will install an appropriate version of the aiida_core python framework.

Next, do not forget to run the following command:

reentry scan -r aiida

This is to make sure all other plugins are discovered and registered.

License

The terms of the AiiDA-Gollum license can be found in the LICENSE.txt file.

Acknowledgements

We acknowledge support from the Spanish MINECO (project FIS2015-63918-R), the Spanish Ministerio de Ciencia, Innovación y Universidades (project PGC2018-094783-B-I00) and the EU Centre of Excellence "MaX - Materials Design at the Exascale" (http://www.max-centre.eu, Horizon 2020 EINFRA-5, grant No. 676598). We also thank the AiiDA team for their help.

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