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force-h2020 / force-bdss-plugin-gromacs

Gromacs BDSS data sources, as well as a stand-alone wrappers around Gromacs tools.
MIT License
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FORCE BDSS GROMACS Plugin

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This repository contains the implementation of a plugin for the Business Decision Support System (BDSS), contributing the GROMACS <http://www.gromacs.org> Molecular Dynamics package. It is implemented under the Formulations and Computational Engineering (FORCE) project within Horizon 2020 (NMBP-23-2016/721027 <https://www.the-force-project.eu>).

The GromacsPlugin class contributes several BDSS objects, including DataSource and NotificationListener subclasses, as well as a stand-alone wrapper around Gromacs version 2019.4 <http://manual.gromacs.org/documentation/2019-current/index.html>_.

Installation

Installation requirements include an up-to-date version of force-bdss. Additional modules that can contribute to the force-wfmanager UI are also included, but a local version of force-wfmanager is not required in order to complete the installation.

To install force-bdss and the force-wfmanager, please see the following instructions <https://github.com/force-h2020/force-bdss/blob/master/doc/source/installation.rst>_.

After completing at least the force-bdss installation steps, clone the git repository::

git clone https://github.com/force-h2020/force-bdss-plugin-gromacs

the enter the source directory and run::

python -m ci install

This will allow install the plugin in the force-py36 edm environment, allowing the contributed BDSS objects to be visible by both force-bdss and force-wfmanager applications.

Documentation

Full documentation is being hosted at the FORCE GROMACS ReadTheDocs page <https://force-tutorial.readthedocs.io/projects/force-bdss-gromacs-plugin>_.

Alternatively, to build the documentation locally in the doc/build directory, run::

python -m ci docs