This repository contains the implementation of a plugin for the Business Decision Support System (BDSS), contributing the GROMACS Molecular Dynamics package. It is implemented under the Formulations and Computational Engineering (FORCE) project within Horizon 2020 (NMBP-23-2016/721027).
The GromacsPlugin class contributes several BDSS objects, including DataSource
and NotificationListener subclasses, as well as a stand-alone wrapper
around Gromacs version 2019.4.
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.
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.
Alternatively, to build the documentation locally in the doc/build directory, run:
python -m ci docs