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Workflows in biomolecular science are very important as they are intricatelyintertwined with the scientific outcomes, as well as algorithmic andmethodological innovations. The use and effectiveness of workflow tools to meetthe needs of the biomolecular science community is varied. MolSSI co-organizeda biomolecular workflows workshop in December 2018 with the goal of identifyingspecific software gaps and opportunities for improved workflow practices. Thisreport captures presentations and discussion from that workshop. The workshopparticipants were primary tools developers, along with "neutral observers" andsome biomolecular domain scientists. After contextualizing and motivating theworkshop, the report covers the existing roles and emerging trends in howworkflow systems are utilized. A few recurring observations are presented asrecommendations for improving the use and effectiveness of workflow tools. Thetools presented are discussed in Appendix B.

MolSSI and BioExcel Workflow Workshop 2018 Report