Better Scientific Software

a tutorial presented at

ISC High Performance

on 2:00 pm - 6:00 pm CEST Sunday 12 May 2024

Presenter: Anshu Dubey (Argonne National Laboratory)

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The computational science and engineering (CSE) community is in the midst of an extremely challenging period created by the confluence of disruptive changes in computing architectures, demand for greater scientific reproducibility, and new opportunities for greatly improved simulation capabilities, especially through coupling physics and scales. Computer architecture changes require new software design and implementation strategies, including significant refactoring of existing code. Reproducibility demands require more rigor across the entire software endeavor and for running computational experiments. These challenges demand large investments in scientific software development and improved practices. Focusing on improved developer productivity and software sustainability is both urgent and essential.

This tutorial will provide information and illustrative use cases of software practices, processes, and tools explicitly tailored for CSE. Goals are improving the productivity of those who develop CSE software and increasing the quality and sustainability of software artifacts. We discuss practices that are relevant for projects of all sizes, with emphasis on complex workflows and reproducible science. Topics include software design, refactoring, software testing (including automated testing, legacy code testing, and continuous integration), and methodologies for running reproducible computational experiments.

Target Audience: This tutorial is designed to benefit any scientific software development project, irrespective of its size and scope. The tutorial can benefit people at any stage of their career, whether they are students, post-docs, or established practitioners with a skew towards intermediate levels. Intermediate level: 75%, advanced level: 25%, prerequisites: none.


Time (CEST)TitlePresenter
2:00 PMIntroduction Anshu Dubey (ANL)
2:05 PMMotivation and Overview of Best Practices in HPC Software Development Anshu Dubey (ANL)
2:20 PMScientific Software Design Anshu Dubey (ANL)
2:50 PMSoftware Testing and Verification Anshu Dubey (ANL)
3:30 PMRefactoring Scientific Software Anshu Dubey (ANL)
4:00 PMBreak
4:30 PMLab Notebooks for Computational Mathematics, Sciences, & Engineering Anshu Dubey (ANL)
5:15 PMDocumentation Anshu Dubey (ANL)
6:00 PMAdjourn

Presentation Slides

The latest version of the slides will always be available at

Note that these files may include additional slides that will not be discussed during the tutorial, but questions are welcome.

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If you’re interested in this tutorial, you might be interested in this list of other software-related events taking place in the ISC24 conference.

Resources from Presentations

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Requested Citation

The requested citation the overall tutorial is:

Anshu Dubey, Better Scientific Software tutorial, in ISC High Performance, Hamburg, Germany, 2024. DOI: 10.6084/m9.figshare.25686426.

Individual modules may be cited as Speaker, Module Title, in Better Scientific Software tutorial…


This tutorial is produced by the IDEAS Productivity project.

This work was supported by the U.S. Department of Energy Office of Science, Office of Advanced Scientific Computing Research (ASCR), and by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration.

This work was supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Next-Generation Scientific Software Technologies (NGSST) program.