BioExcel Deliverable 2.2 – First Release of Workflow Blocks and Portals

This deliverable presents a description of the workflow’s development process that will be followed by BioExcel partners, from the development, test and verification of the workflows to the final deployment and benchmarking. Software practices behind this process are also presented, demonstrating the strong connection of BioExcel with the Elixir bioinformatics infrastructure, and in particular, with the tools and interoperability platforms.

The current state of development of the computational infrastructures designed to store and deploy computing and data resources of BioExcel is also presented. Two main infrastructures, a development one (BSC) and a production one (EMBL-EBI) have been already set up, and are described in this document.

The first workflow prototype designed and implemented in BioExcel (Model Protein Mutants) is introduced. Steps followed during the development of this prototype are described and linked to the workflow’s development process presented in the first part of the document. An overview of the different workflows proposed from the project pilot use cases and presented in the D2.1 is also exposed.