Better Scientific Software

a tutorial presented at

The International Conference for High-Performance Computing, Networking, Storage, and Analysis (SC20)

on 2:30 pm - 6:30 pm EST Tuesday 10 November 2020

Presenters: David E. Bernholdt (Oak Ridge National Laboratory), Anshu Dubey (Argonne National Laboratory), Patricia A. Grubel (Los Alamos National Laboratory), and Rinku K. Gupta (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


The computational science and engineering (CSE) community faces an extremely challenging period. 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 on software practices, processes, and tools with the goals of improving the productivity of CSE software developers and increasing the sustainability of software artifacts. Topics include agile methodologies, collaboration via git, scientific software design, testing, and refactoring, continuous integration, and reproducibility. Hands-on homework will be available to reinforce the presentations.

How To Participate

Stay In Touch

Presentation Slides


The live presentation takes place 2:30-6:30pm ET, Tuesday 10 November 2020 (19:30-23:30 UTC).

Time (EST) Module Topic Speaker Time (UTC)
2:30pm-2:35pm 00 Introduction David E. Bernholdt, ORNL 19:30-19:35
2:35pm-2:45pm 01 Motivation and Overview of Best Practices in HPC Software Development David E. Bernholdt, ORNL 19:35-19:45
2:45pm-3:15pm 02 Agile Methodologies Rinku Gupta, ANL 19:45-20:15
3:15pm-3:30pm 03 Git Workflows Patricia Grubel, LANL 20:15-20:30
3:30pm-4:00pm 04 Software Design Anshu Dubey, ANL 20:30-21:00
4:00pm-4:15pm 05 Software Testing 1 Rinku Gupta, ANL 21:00-21:15
4:15pm-4:35pm   Beak (live Q&A and demo of Kanban hands-on activities) David E. Bernholdt and All 21:15-21:35
4:35pm-4:50pm 06 Software Testing 2 Anshu Dubey, ANL 21:35-21:50
4:50pm-5:35pm 07 Refactoring Anshu Dubey, ANL 21:50-22:35
5:35pm-5:50pm 08 Continuous Integration David E. Bernholdt, ORNL 22:35-22:50
5:50pm-6:05pm 09 Reproducibility Patricia Grubel, LANL 22:50-23:05
6:05pm-6:10pm 10 Summary David E. Bernholdt, ORNL 23:05-23:10
6:10pm-6:30pm   Live Q&A and demo of CI hands-on activities David E. Bernholdt and All 23:10-23:30

Hands-On Exercises


The hands-on exercises for this tutorial are based around a simple numerical model using the one-dimensional heat equation. The example is described briefly in the repository’s README file, and in greater detail in the ATPESC Hands-On lesson. The ATPESC version focuses on the numerical aspects of the model. But for the Better Scientific Software tutorial, we’re focused on how to make the software better from a quality perspective, so you don’t need to understand the math to do these exercises.

For the purposes of the BSSw hands-on exercises, you should imagine you’ve inherited an early version of the hello-numerical-world software from a colleague who’s left the project, and you’ve been assigned to get it into better shape so that it can be used in the next ATPESC summer school.

The repository you’ll be working with is on GitHub: betterscientificsoftware/hello-numerical-world-sc20. Note: most of the screenshots will refer to the generic “hello-numerical-world” repository rather than the one specifically for this tutorial.

List of Hands-On Exercises

Note that the exercise numbers align with the presentation modules. Not every module has exercises (yet).

Supplementary Materials

We gave a full-day version of this tutorial for the Argonne Extreme Scale Training Program (ATPESC) in August 2020. The presentations slides are available at If you want to delve a little deeper into some of the topics we’re covering, consider checking out these resources. We want to particularly draw attention to Module 09 Reproducibility, which we were able to spend 45 minutes on, rather than 15 minutes today. Eventually, they will post recordings of all of the sessions. If you’d like us to notify you when the videos are published, please email us at

Resources from Presentations

These are the links included in the tutorial presentations, included here for easier access

Requested Citation

The requested citation the overall tutorial is:

David E. Bernholdt, Anshu Dubey, Patricia A. Grubel, and Rinku K. Gupta, Better Scientific Software tutorial, in The International Conference for High-Performance Computing, Networking, Storage, and Analysis (SC20), online, 2020. DOI: 10.6084/m9.figshare.12994376.

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.