From Punch Cards to Continuous Integration: Streamlining Development of a Multi-million Line Computational Chemistry Code
Robin Betz , San Diego Supercomputer Center, La Jolla
Ross Walker , San Diego Supercomputer Center UC San Diego, La Jolla
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/MCSE.2014.9
Computational science and engineering projects have goals and development strategies that can be very different from those in the traditional scientific software engineering domain. However, methodologies developed by and for software engineers can be both applicable and helpful to the scientific software development process. Here, we present a case study of applying the software engineering strategy of continuous integration to the molecular dynamics code AMBER. We identify and discuss the key points of this strategy, their applicability to scientific codes, and how they were implemented in the AMBER project. Although difficulties were encountered adapting existing continuous integration servers to fit the project's requirements, overall the implementation has streamlined the development process and continues to greatly assist developers in identifying errors introduced on a commit by commit basis rather than immediately before release.
Robin Betz, Ross Walker, "From Punch Cards to Continuous Integration: Streamlining Development of a Multi-million Line Computational Chemistry Code", Computing in Science & Engineering, , no. 1, pp. 1, PrePrints PrePrints, doi:10.1109/MCSE.2014.9