Better Scientific Software

a tutorial presented at

The International Conference for High-Performance Computing, Networking, Storage, and Analysis (SC22)

on 1:30 pm - 5:00 pm CST Sunday 13 November 2022

Presenters: David E. Bernholdt (Oak Ridge National Laboratory), Anshu Dubey (Argonne National Laboratory), and Patricia A. Grubel (Los Alamos National Laboratory)

This page provides detailed information specific to the tutorial event above. Expect updates to this page up to, and perhaps shortly after, the date of the tutorial. Pages for other tutorial events can be accessed from the main page of this site.

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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, sustainability, and quality, and new opportunities for greatly improved simulation capabilities, especially through coupling physics and scales. Computer architecture advances require new software design and implementation strategies, including significant refactoring of existing code. Reproducibility requires more rigor across the entire software endeavor. Code coupling requires aggregate team interactions including integration of software processes and practices. 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 hands-on experience with software practices, processes, and tools explicitly tailored for CSE and HPC. Goals are improving the productivity of those who develop CSE software and increasing the sustainability of software artifacts. We discuss practices that are relevant for projects of all sizes, with emphasis on small teams and teams of teams. Topics include the software processes for (small) teams, including agile processes, collaboration via version control workflows, reproducibility, and scientific software design, refactoring, and testing (including test design strategies and continuous integration).


Time (CDT)TitlePresenter
1:30 PMIntroduction David E. Bernholdt (ORNL)
1:40 PMMotivation and Overview of Best Practices in HPC Software Development David E. Bernholdt (ORNL)
2:10 PMScientific Software Design Anshu Dubey (ANL)
2:30 PMCollaborative Software Development Patricia A. Grubel (LANL)
3:00 PMBreak
3:30 PMImproving Reproducibility Through Better Software Practices Patricia A. Grubel (LANL)
4:10 PMSoftware Testing and Verification Anshu Dubey (ANL)
4:55 PMSummary David E. Bernholdt (ORNL)
5:00 PMAdjourn
5:00 PMOptional Additional Q&AAll
5:30 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.

If you’re interested in this tutorial, you might be interested in this list of other software-related events taking place in the SC22 conference.

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Resources from Presentations

Links from the tutorial presentations are listed here for convenience

Requested Citation

The requested citation the overall tutorial is:

David E. Bernholdt, Anshu Dubey, and Patricia A. Grubel, Better Scientific Software tutorial, in The International Conference for High-Performance Computing, Networking, Storage, and Analysis (SC22), Dallas, Texas, and online, 2022. DOI: 10.6084/m9.figshare.21384057.

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.