The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The July webinar is titled Growing preCICE from an as-is Coupling Library to a Sustainable, Batteries-included Ecosystem; and will be presented by Gerasimos Chourdakis (Technical University of Munich). The webinar will take place on Wednesday, July 6, 2022 at 1:00 pm ET.

Abstract:

Starting humbly as a coupling library for fluid-structure interaction problems used by just a few academic groups in Germany, preCICE has grown to a complete coupling ecosystem used by more than 100 research groups worldwide, and for a wide range of multi-physics applications. How did that happen? Apart from the library itself, preCICE now maintains ready-to-use adapters for several open-source solvers, tutorial cases, documentation, and more. Users can thus easily couple popular open-source solvers (such as OpenFOAM, SU2, deal.II, or FEniCS) with their in-house simulation software (written in C++, C, Fortran, Python, Matlab, or Julia). In parallel to this, the developers of preCICE had to learn how to write more effective documentation (avoiding fragmentation and getting the user in the loop), how to manage the rapidly growing community (switching from a mailing list to a chatroom and then to a dedicated Discourse forum), and how to organize workshops and training courses. This webinar will focus on lessons learned that can help any research software project grow in a sustainable way.

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The August webinar is titled Effective Strategies for Writing Proposal Work Plans for Research Software; and will be presented by Chase Million (Million Concepts). The webinar will take place on Wednesday, August 10, 2022 at 1:00 pm ET.

Abstract:

Effective research proposals must persuade review panels that the project objectives can be achieved and that the requested resources are reasonable and sufficient resources for doing so. A clear, plausible work plan is central to this persuasive process. Despite the fact that many research projects require a great deal of software development, the true costs of software development tasks are often underappreciated and underestimated by both proposers and reviewers. Accurately judging and communicating these costs leads to better proposal and project outcomes. We will quickly survey software project scoping, requirements elicitation, and estimation methods appropriate for the pre-proposal phase, then explain how these can be used to generate a strong and convincing work plan. Topics will include vision and scope, concept of operations, and requirements specification documents; work breakdown structures; requirements / task matrices; and Gantt charts. Strategies for maximizing the impact of these artifacts within a research proposal will be discussed, with suggestions for further reading.

This panel discussion will draw from a featured breakout session held during the 2022 ECP Annual Meeting.

Abstract:

The ECP core mission is to develop a capable exascale computing ecosystem that accelerates scientific discovery and supports addressing critical challenges in energy, earth systems, materials, data, and national security.  The very nature of this mission has drawn a wide range of talented and successful scientists with diverse backgrounds to work together in new ways toward this goal. In this panel discussion, we build on lessons learned from the experiences of the PETSc, Trilinos, xSDK, and E4S as viewed from the lens of “Team of Teams.” We consider how, why, and when each of these distributed teams may and may not function as Teams of Teams and when applying Team of Teams principles might benefit. We present strategies centered around developing engaged and productive virtual software teams and offer a deeper dive into these communities.  We explore how developing a capable exascale ecosystem depends on meeting technical, social, and cultural challenges.

Panelists:

• Todd Munson, Argonne National Laboratory
• Jim Willenbring, Sandia National Laboratories
• Ulrike Yang, Lawrence Livermore National Laboratory

Moderators:

• Elaine Raybourn, Sandia National Laboratories
• Reed Milewicz, Sandia National Laboratories
• Miranda Mundt, Sandia National Laboratories
• Benjamin Sims, Los Alamos National Laboratories

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The September webinar is titled Software Packaging; and will be presented by David Rogers (Oak Ridge National Laboratory). The webinar will take place on Wednesday, September 7, 2022 at 1:00 pm ET.

Abstract:

The ability to “import” a package is the critical enabling technology for software re-use. As a package developer, there are a variety of standards and tools we can adopt to make importing our work easier for our users. This webinar surveys packaging technologies and ideas popular in scientific software (C++, python, and Fortran with autoconf, cmake, python builds, spack, and containers). Good re-usability is a product of thoughtful program structure, build process, version control, and testing. By examining some real-world examples, we show how these steps build on each other in “live” projects to make easy connections between software deployment and package use.

Subfiling and Multiple dataset APIs: An introduction to two new features in HDF5 version 1.14

For parallel I/O, the principle behind Subfiling is to find the middle ground between a single shared file and one file per process, thereby avoiding the complexity of one file per process and minimizing the locking issues of a single shared file on a parallel file system. The first part of the talk will cover Subfiling’s implementation, its usage, and the performance benefits observed compared to a single shared file. The second part of the talk will introduce new HDF5 multiple dataset APIs and highlight the performance benefits when using them. The HDF5 library allows a data access operation to access one dataset at a time. However, accessing multiple datasets requires the user to issue an I/O call for each dataset. Hence, the new multiple dataset APIs allow users to access multiple datasets with a single I/O call. In addition, the new routines can improve performance, especially when data is accessed across several datasets from all processes.

Presenters: Neil Fortner and Jordan Henderson

The webinar will be held on September 30, 2022.

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The October webinar is titled Investing in Code Reviews for Better Research Software; and will be presented by Thibault Lestang (Imperial College London), Dominik Krzemiński (University of Cambridge), and Valerio Maggio (Software Sustainability Institute). The webinar will take place on Wednesday, October 12, 2022 at 1:00 pm ET.

Abstract:

Code review is a development practice that improves readability and maintainability of software projects, in addition to making collaboration easier and teamwork more effective. Typically, code review is a conversation between reviewer(s) and the author(s) of the code under review. The code is dissected and analyzed in order to find areas of improvement according to the focus of the review. Examples include, but are not limited to, readability, security or performance improvements. Despite code review being an effective tool for improving software quality, it is still not a standard practice within the scientific software development process. The webinar will detail the benefits that code review can bring to scientific software developers, particularly improvements in software quality, improved teamwork and knowledge transfer. The presenters will highlight common difficulties faced by researchers to set up, perform and maintain frequent code reviews, and they will discuss several approaches and good practices to mitigate these difficulties. The presenters will also describe common tools that make code reviews easier and give examples of how to use them effectively, while explaining a typical code development cycle with continuous integration and automatic code checks.

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The November webinar is titled Managing Academic Software Development; and will be presented by Sam Mangham (University of Southampton). The webinar will take place on Wednesday, November 9, 2022 at 1:00 pm ET.

Abstract:

Developing academic software can be an unusual exercise, especially compared to traditional software development. The goals and inputs can be undefined and fluctuating, whilst the code itself has traditionally been a stepping stone – a byproduct on the way to papers, ending up ad-hoc, unplanned and undocumented. Fortunately, things are changing. There are tools and techniques that make it easier to design, use, distribute and cite scientific software. This webinar discusses approaches to managing the development and release of academic software, ranging from coding best practices and project boards, to development environments and automated documentation that can help you write sustainable code that is easy to use, cite and collaborate with and on.

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The December webinar is titled Lab Notebooks for Computational Mathematics, Sciences & Engineering; and will be presented by Jared O’Neal (Argonne National Laboratory). The webinar will take place on Wednesday, December 14, 2022 at 1:00 pm ET.

Abstract:

As computational mathematics, science, and engineering problems become larger, more ambitious, and more complex, it is increasingly important to develop and use tools and techniques that ensure that computational research is based on a strong foundation of general, low-level scientific best practices. In this webinar, the speaker will relate his experience of transitioning from working in the worlds of experimental and observational sciences to the world of computational sciences as well as his experience adapting experimental tools and techniques to computational research. In particular, the speaker will focus on the role of lab notebooks in experimental sciences and present concrete examples to address the challenges associated with adapting lab notebooks to computational research.

The IDEAS Productivity project, in partnership with the DOE Computing Facilities of the ALCF, OLCF, and NERSC, and the DOE Exascale Computing Project (ECP), organizes the webinar series on Best Practices for HPC Software Developers.

As part of this series, we offer one-hour webinars on topics in scientific software development and high-performance computing, approximately once a month. The January webinar is titled Openscapes: supporting better science for future us; and will be presented by Julia Stewart Lowndes (Openscapes). The webinar will take place on Wednesday, January 11, 2023 at 1:00 pm ET.

Abstract:

Openscapes champions open practices in environmental science to help uncover data-driven solutions faster. In this webinar the speaker will share how she transitioned from doing her own marine ecology research to founding Openscapes to support other researchers and grow the global Open Science movement. The speaker will share lessons learned from her work mentoring government, non-profit, and academic environmental and Earth teams, with specific stories from projects with NASA and NOAA Fisheries. The webinar will reuse parts of a recent keynote at RStudio::conf that was the global launch of Quarto, a new, open-source, scientific and technical publishing system. The webinar will include a demo on some features of Quarto for R and Python users and highlight how more reusing and less reinventing is critical for science. The speaker will also discuss how open source/science is a daily practice, and an important avenue to increase inclusion in science and contribute to the climate movement.