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BioExcel Whitepaper on Scientific Software Development

Abraham, Mark J.; Melquiond, Adrien S.J.; Ippoliti, Emiliano; Gapsys, Vytautas; Hess, Berk; Trellet, Mikael; Rodrigues, João P.G.L.M.; Laure, Erwin; Apostolov, Rossen; de Groot, Bert L.; Bonvin, Alexandre M.J.J.; Lindahl, Erik

The BioExcel consortium develops and maintains several software packages, including GROMACS, HADDOCK, pmx, and CPMD QM/MM. 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 process and seeking to improve it. They are real-world examples of major complex scientific software packages that have adopted more or less advanced formal software development processes.

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

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