Final published version
Licence: CC BY: Creative Commons Attribution 4.0 International License
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Making Canonical Workflow Building Blocks Interoperable across Workflow Languages
AU - Soiland-Reyes, Stian
AU - Bayarri, Genís
AU - Andrio, Pau
AU - Long, Robin
AU - Lowe, Douglas
AU - Niewielska, Ania
AU - Hospital, Adam
AU - Groth, Paul
PY - 2022/4/1
Y1 - 2022/4/1
N2 - 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.
AB - 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.
KW - Scientific workflows
KW - Interoperable
KW - FAIR
KW - Computational tools
KW - Containers
KW - FAIR digital object (FDO)
KW - Software packaging
KW - BioExcel Building Blocks library (BioBB)
KW - Canonical Workflow Frameworks for Research (CWFR)
U2 - 10.1162/dint_a_00135
DO - 10.1162/dint_a_00135
M3 - Journal article
VL - 4
SP - 342
EP - 357
JO - Data Intelligence
JF - Data Intelligence
SN - 2641-435X
IS - 2
ER -