Author
Stian Soiland-Reyes

Enabling the execution of large scale workflows for molecular dynamics simulations

In this paper we present an approach to support biomolecular researchers in the development of complex workflows. Our approach is based on the orchestration of computational building blocks for Molecular Dynamics simulations through an efficient workflow management system that has already been adopted in many scientific fields to run applications on multitudes of computing backends. [...]

Implementing FAIR Digital Objects in the EOSC-Life Workflow Collaboratory

To serve the needs of this established and diverse community, EOSC-Life has developed WorkflowHub as an inclusive workflow registry, agnostic to any Workflow Management System (WfMS). WorkflowHub aims to incorporate their workflows in partnership with the WfMS, to embed the registration of workflows in the community processes, e.g. based on pre-existing workflow repositories. [...]

FAIR Computational Workflows

Computational workflows describe the complex multi-step methods that are used for data collection, data preparation, analytics, predictive modelling, and simulation that lead to new data products. This paper argues that FAIR principles for workflows need to address their specific nature in terms of their composition of executable software steps, their provenance, and their development. [...]