Making Canonical Workflow Building Blocks Interoperable across Workflow Languages

作     者：Stian Soiland-Reyes Genis Bayarri Pau Andrio Robin Long Douglas Lowe Ania Niewielska Adam Hospital Paul Groth 

作者机构：Department of Computer ScienceThe University of ManchesterManchester M139PLUK Informatics InstituteUniversity of AmsterdamAmsterdam 1098 XHThe Netherlands Institute for Research in Biomedicine(IRB Barcelona)The Barcelona Institute of Science and Technology(BIST)Barcelona O8028Spain The Spanish National Bioinformatics Institute(INB)Barcelona Supercomputing Center(BSC)Barcelona 08034Spain Data Science InstituteLancaster UniversityLancasterLancashire LA14YWUK Research ITIT ServicesThe University of ManchesterManchester M139PLUK European Bioinformatics Institute(EMBL-EBI)HinxtonCambridgeshire CB101SDUK 

出 版 物：《Data Intelligence》 (数据智能（英文）)

年 卷 期：2022年第4卷第2期

页      面：342-357页

核心收录：

学科分类：08[工学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：a project funded by the European Union contracts H2020-INFRAEDI-02-2018823830,and H2020-EINFRA-2015-1675728 funded through EOSC-Life(https://www.eosc-life.eu)contract H2020-INFRAEOSC-2018-2824087 ELIXIR-CONVERGE(https://elixir-europe.org)contract H2020-INFRADEV-2019-2871075 

主　　题：Scientific workflows Interoperable FAIR Computational tools Containers Software packaging FAIR digital object(FDO),BioExcel Building Blocks library(BioBB),Canonical Workflow Frameworks for Research(CWFR) 

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 *** concept is implemented and demonstrated with the BioExcel Building Blocks library(BioBB),a collection of tool wrappers in the field of computational biomolecular *** 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.