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Making Canonical Workflow Building Blocks Interoperable across Workflow Languages
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作者 Stian Soiland-Reyes Genis Bayarri +5 位作者 Pau Andrio Robin Long Douglas Lowe Ania Niewielska Adam Hospital Paul Groth 《Data Intelligence》 EI 2022年第2期342-357,共16页
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 langua... 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. 展开更多
关键词 Scientific workflows Interoperable FAIR Computational tools Containers Software packaging FAIR digital object(FDO) BioExcel Building Blocks library(BioBB) Canonical Workflow Frameworks for Research(CWFR)
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