Streamlining Development of a Multimillion-Line Computational Chemistry Code

  title={Streamlining Development of a Multimillion-Line Computational Chemistry Code},
  author={Robin M. Betz and Ross C. Walker},
  journal={Computing in Science & Engineering},
Computational science and engineering projects have goals and development strategies that can be quite 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. This article presents a case study of applying the software engineering strategy of continuous integration to the Assisted Model Building with Energy Refinement (Amber… CONTINUE READING
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