pycompss – BioExcel – Centre of Excellence for Computation Biomolecular Research

The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows

August 30, 2022November 3, 2022Stian Soiland-Reyes

Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulation and analysis [...]

PyCOMPSs as an instrument for Translational Computer Science

June 7, 2022November 3, 2022Stian Soiland-Reyes

This paper describes our experience with the PyCOMPSs project, a programming model for distributed computing. While it is a research instrument for our team, it has also been applied in multiple real use cases under the umbrella of European Funded projects or as part of internal projects between various departments at the Barcelona Supercomputing Center (BSC). The paper illustrates how the authors have engaged in TCS as an underlying research methodology, collecting experiences from three European projects. [...]

Enabling the execution of large scale workflows for molecular dynamics simulations

April 14, 2021November 3, 2022Stian Soiland-Reyes

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. [...]