Better Scientific Software

a tutorial presented at

Exascale Computing Project Annual Meeting

on Tuesday 4 February 2020

Presenters: David E. Bernholdt (Oak Ridge National Laboratory), Anshu Dubey (Argonne National Laboratory), and James M. Willenbring (Sandia National Laboratories)

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

Producing scientific software is a challenge. The Exascale Computing Project, in particular, encompasses 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-years experience from members of the IDEAS Productivity project and the creators of the BSSw.io community website. The tutorial will provide information about software practices, processes, and tools explicitly tailored for CSE. Topics to be covered include: Agile methodologies and tools, software design and refactoring, testing and test-driven development (TDD), and Git workflows for teams. Material will be mostly at the beginner and intermediate levels. There will also be opportunities to discuss topics raised by the audience.

Presentation Slides

The latest version of the slides will always be available at https://doi.org/10.6084/m9.figshare.11786868.

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

Requested Citation

The requested citation the overall tutorial is:

David E. Bernholdt, Anshu Dubey, and James M. Willenbring, Better Scientific Software tutorial, in Exascale Computing Project Annual Meeting, Houston, Texas, 2020. DOI: 10.6084/m9.figshare.11786868.

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