Better Scientific Software

a tutorial presented at

Improving Scientific Software

on 9:00 am - 2:30 pm MDT (UTC-6) Tuesday 18 April 2023

Presenters: David E. Bernholdt (Oak Ridge National Laboratory), Patricia A. Grubel (Los Alamos National Laboratory), and David M. Rogers (Oak Ridge National Laboratory)

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Producing scientific software is a challenge. The high-performance modeling and simulation community, in particular, is dealing with the confluence of disruptive changes in computing architectures and new opportunities (and demands) for greatly improved simulation capabilities, especially through coupling physics and scales. At the same time, computational science and engineering (CSE), as well as other areas of science, are experiencing increasing focus on scientific reproducibility and software quality.

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 half-day tutorial distills multi-project and multi-year experience from members of the IDEAS Productivity project and the creators of the community website. The tutorial will provide information about software practices, processes, and tools explicitly tailored for CSE. Topics to be covered include collaborative software development practices (Agile methodologies and tools, git workflows, peer code review), software design and refactoring, testing and continuous integration, and reproducibility. The material will be mostly at the beginner and intermediate levels. There will also be opportunities to discuss topics raised by the audience.


Time (MDT)TitlePresenter
9:00 AMIntroduction David E. Bernholdt (ORNL)
9:10 AMMotivation and Overview of Best Practices in HPC Software Development David E. Bernholdt (ORNL)
9:35 AMScientific Software Design David E. Bernholdt (ORNL)
10:00 AMRefactoring Scientific Software David E. Bernholdt (ORNL)
10:30 AMBreak
11:00 AMCollaborative Software Development Patricia A. Grubel (LANL)
11:40 AMSoftware Packaging - Condensed Version David M. Rogers (ORNL)
12:00 PMLunch break
1:00 PMTesting Strategies - Condensed Version David M. Rogers (ORNL)
1:30 PMImproving Reproducibility Through Better Software Practices Patricia A. Grubel (LANL)
2:15 PMSummary Patricia A. Grubel (LANL)
2:30 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.

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Resources from Presentations

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Requested Citation

The requested citation the overall tutorial is:

David E. Bernholdt, Patricia A. Grubel, and David M. Rogers, Better Scientific Software tutorial, in Improving Scientific Software, Boulder, Colorado and online, 2023. DOI: 10.6084/m9.figshare.22179748.

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.