The BioExcel consortium develops and maintains several software packages, including GROMACS, HADDOCK, PMX and interfaces for QM/MM using CPMD or CP2K. These codes address different problems, are written in different languages by different sub-teams, delivered to users in different ways, and all have unique challenges in identifying good processes and seeking ways to improve them. They are real-world examples of major complex scientific software packages that have adopted more or less advanced formal software development processes.

This white paper presents the experience of the developers and recommendations for development of high-quality software engineering processes.

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Mark J. Abraham, Rossen Apostolov, Paul Bauer, Alexandre M.J.J. Bonvin, João M. Correia Teixeira, Bert L. de Groot, Vytautas Gapsys, Gerrit Groenhof, Berk Hess, Erwin Laure, Erik Lindahl, Adrien S.J. Melquiond, Dmitry Morozov, João P.G.L.M. Rodrigues, Mikael Trellet, Rodrigo Vargas Honorato (2022):
BioExcel Whitepaper on Scientific Software Development. (BioExcel-2 update)

About the author

Stian works in School of Computer Science, at the University of Manchester in Carole Goble‘s eScience Lab as a technical software architect and researcher. In addition to BioExcel, Stian’s involvements include Open PHACTS (pharmacological data warehouse), Common Workflow Language (CWL), Apache Taverna (scientific workflow system), Linked Data and identifiers, research objects (open science) and digital preservation, myExperiment (sharing scientific workflows), provenance (where did things come from and who did it) and annotations (who said what).