Making Canonical Workflow Building Blocks Interoperable across Workflow Languages

分类： 计算机科学 >> 计算机科学的集成理论 提交时间： 2022-11-28 合作期刊: 《数据智能（英文）》

Stian, Soiland-Reyes Genís, Bayarri Pau, Andrio Robin, Long Douglas, Lowe Ania, Niewielska Adam, Hospital Paul, Groth

摘要： 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.

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