Better Software for Reproducible Science
a tutorial presented at
The International Conference for High-Performance Computing, Networking, Storage, and Analysis (SC25)
on 8:30 am - 12:00 pm CST Sunday 16 November 2025
Presenters: David E. Bernholdt (Oak Ridge National Laboratory) and Anshu Dubey (Argonne 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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- Description
- Agenda
- Presentation Slides
- How to Participate
- Stay in Touch
- Requested Citation
- Acknowledgements
Description
Producing scientific software is a challenge. The high-performance modeling and simulation community, in particular, faces the confluence of disruptive changes in computing architectures and new opportunities (and demands) for greatly improved simulation capabilities, especially through coupling physics and scales. Simultaneously, computational science and engineering (CSE), as well as other areas of science, are experiencing an increasing focus on scientific reproducibility and software quality. Large language models (LLMs), can significantly increase developer productivity through judicious off-loading of tasks. However, models can hallucinate, therefore it is important to have a good methodology to get the most benefit out of this approach.
In this tutorial, attendees will learn about practices, processes, and tools to improve the productivity of those who develop CSE software, increase the sustainability of software artifacts, and enhance trustworthiness in their use. We will focus on aspects of scientific software development that are not adequately addressed by resources developed for industrial software engineering, offering a strategy for the responsible use of LLMs to enhance developer productivity in the context of scientific software development, incorporating testing strategies for the generated code, and discussing reproducibility considerations in the development and use of scientific software.
Agenda
| Time (CST) | Title | Presenter |
|---|---|---|
| 8:30 AM | Introduction | David E. Bernholdt (ORNL) |
| 8:45 AM | Motivation and Overview of Best Practices in HPC Software Development | David E. Bernholdt (ORNL) |
| 9:15 AM | Improving Reproducibility Through Better Software Practices | David E. Bernholdt (ORNL) |
| 10:00 AM | Morning break | |
| 10:30 AM | Responsible Software Development with LLMs | Anshu Dubey (ANL) |
| 12:00 PM | Adjourn |
Presentation Slides
The presentations will be published shortly before the event.
How to Participate
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We want to interact with you! We find these tutorials most interesting and informative (for everyone) if you ask questions and share experiences! We learn too!
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Please raise your hand at any time to ask a question
Stay in Touch
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After the tutorial please feel free to email questions or feedback to the BSSw tutorial team at bssw-tutorial@lists.mcs.anl.gov.
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Requested Citation
The requested citation the overall tutorial is:
Citation details not currently available.
Individual modules may be cited as Speaker, Module Title, in Better Software for Reproducible Science tutorial…
Acknowledgements
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.