Making Canonical Workflow Building Blocks interoperable across workflow languages
Creators
- 1. Department of Computer Science, The University of Manchester, Manchester, UK; Informatics Institute, University of Netherlands, NL
- 2. Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology (BIST), Barcelona, Spain
- 3. Barcelona Supercomputing Center (BSC), Barcelona, Spain
- 4. Research IT, The University of Manchester, Manchester, UK
- 5. European Bioinformatics Institute (EMBL-EBI), Cambridge, UK
- 6. Informatics Institute, University of Netherlands, NL
Description
We introduce the concept of Canonical Workflow Building Blocks (CWBB), a methodology of describing and wrapping computational tools, in order for them to be utilized 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.
Notes
Files
CWFR-canonical-workflow-building-blocks-R2.pdf
Files
(1.3 MB)
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Additional details
Funding
- BioExcel-2 – BioExcel Centre of Excellence for ComputationalBiomolecular Research 823830
- European Commission
- EOSC-Life – Providing an open collaborative space for digital biology in Europe 824087
- European Commission
- ELIXIR-CONVERGE – Connect and align ELIXIR Nodes to deliver sustainable FAIR life-science data management services 871075
- European Commission