Soiland-Reyes, Stian and Bayarri, Genís and Andrio, Pau and Long, Robin and Lowe, Douglas and Niewielska, Ania and Hospital, Adam and Groth, Paul (2022) Making Canonical Workflow Building Blocks Interoperable across Workflow Languages. Data Intelligence, 4 (2). pp. 342-357. ISSN 2641-435X
Full text not available from this repository.Abstract
We introduce the concept of Canonical Workflow Building Blocks (CWBB), a methodology of describing and wrapping computational tools, in order for them to be utilised in a reproducible manner from multiple workflow languages and execution platforms. The concept is implemented and demonstrated with the BioExcel Building Blocks library (BioBB), a collection of tool wrappers in the field of computational biomolecular simulation. Interoperability across different workflow languages is showcased through a protein Molecular Dynamics setup transversal workflow, built using this library and run with 5 different Workflow Manager Systems (WfMS). We argue such practice is a necessary requirement for FAIR Computational Workflows and an element of Canonical Workflow Frameworks for Research (CWFR) in order to improve widespread adoption and reuse of computational methods across workflow language barriers.