.. image:: https://travis-ci.com/force-h2020/force-bdss-plugin-gromacs.svg?branch=master :target: https://travis-ci.com/force-h2020/force-bdss-plugin-gromacs :alt: Build status
.. image:: http://codecov.io/github/force-h2020/force-bdss-plugin-gromacs/coverage.svg?branch=master :target: http://codecov.io/github/force-h2020/force-bdss-plugin-gromacs?branch=master :alt: Coverage status
.. image:: https://readthedocs.org/projects/force-gromacs/badge/?version=latest :target: https://force-tutorial.readthedocs.io/projects/force-bdss-gromacs-plugin/en/latest/?badge=latest :alt: Documentation Status
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 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.
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