Better Scientific Software

a tutorial presented at

ISC High Performance

on 2:00 pm - 6:00 pm CEST (UTC+2) Sunday 21 May 2023

Presenters: Anshu Dubey (Argonne National Laboratory) and David M. Rogers (Oak Ridge 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. 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. 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, effective models, tools, complex workflows, computational experiments, software testing (including automated testing, legacy code testing, and continuous integration), and software packaging.


Time (CEST)TitlePresenter
2:00 PMIntroduction Anshu Dubey (ANL)
2:05 PMMotivation and Overview of Best Practices in HPC Software Development Anshu Dubey (ANL)
2:25 PMScientific Software Design Anshu Dubey (ANL)
3:00 PMTesting and Continuous Integration David M. Rogers (ORNL)
4:00 PMBreak
4:30 PMSoftware Packaging - Condensed Version David M. Rogers (ORNL)
5:00 PMCollaborative Software Development David M. Rogers (ORNL)
5:30 PMLab Notebooks for Computational Mathematics, Sciences, & Engineering Anshu Dubey (ANL)
5:50 PMSummary 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.

If you’re interested in this tutorial, you might be interested in this list of other software-related events taking place in the ISC23 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:

Anshu Dubey and David M. Rogers, Better Scientific Software tutorial, in ISC High Performance, Hamburg, Germany, and online, 2023. DOI: 10.6084/m9.figshare.22790762.

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.