Better Scientific Software

a tutorial presented at

The International Conference for High-Performance Computing, Networking, Storage, and Analysis (SC18)

on Monday 12 November 2018

Presenters: David E. Bernholdt (Oak Ridge National Laboratory), Anshu Dubey (Argonne National Laboratory), Michael A. Heroux (Sandia National Laboratories), and Jared O'Neal (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.

Quick Links

On this Page

Description

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 sustainability of software artifacts. We discuss practices that are relevant for projects of all sizes, with emphasis on small teams, and on aggregate teams composed of small teams. Topics include software licensing, effective models, tools, and processes for small teams (including agile workflow management), reproducibility, and scientific software testing (including automated testing and continuous integration).

Presentation Slides

The latest version of the slides will always be available at https://doi.org/10.6084/m9.figshare.c.4293800.

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, Michael A. Heroux, and Jared O’Neal, Better Scientific Software tutorial, in The International Conference for High-Performance Computing, Networking, Storage, and Analysis (SC18), Dallas, Texas, 2018. DOI: 10.6084/m9.figshare.c.4293800.

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.