BioExcel-2 Deliverable 2.3 – First release of demonstration workflows

This deliverable presents the first release of demonstration workflows for the BioExcel-2 period. The initial roadmap for the WP2 presented in D2.1 is revised, and a new, updated roadmap for the rest of the project is presented.

The demonstration workflows designed and implemented in the first BioExcel-2 period are presented in the first section. The section is divided in three subsections, according to different workflow categories: Jupyter Notebook tutorials, library versatility tutorials, and pre-exascale demonstration workflows. The Jupyter Notebook tutorials illustrate the power of the BioExcel Building Blocks software library through biomolecular simulation tools interoperability, with examples on how to parameterize a small molecule, setup and run MD simulations, and prepare and run alchemical free energy calculations. The library versatility tutorials present how these workflows can be described and launched using different workflow managers and technologies, such as Common Workflow Language (CWL). Finally, the pre-exascale demonstration workflows are proving the power of the library to build efficient and scalable HPC-focused biomolecular workflows tackling real scientific problems, with examples presented analysing the effect of mutations on the binding affinity of protein-ligand (EGFR) or protein-protein (COVID-19 spike protein) molecules.

Availability of the first release of demonstration workflows is presented in the second section. How to find, download, install and execute the collection of workflows, depending on their category, is described.

Finally, the initial and updated roadmap section contains a revision of the initial roadmap presented in the D2.1 document in PM6, highlighting the milestones reached and issues found. From that, an updated roadmap for the second half of the project is proposed.