Regensburg 2025 – wissenschaftliches Programm
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BP: Fachverband Biologische Physik
BP 29: Focus Session: Innovations in Research Software Engineering (joint session BP/DY)
BP 29.7: Vortrag
Donnerstag, 20. März 2025, 16:45–17:00, H44
Software provisioning for HPC and RSE — •Martin Lang1,2, Henning Glawe1,2, Jehferson Mello1,2, and Hans Fangohr1,2,3 — 1Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany — 2Center for Free-Electron Laser Science, Hamburg, Germany — 3University of Southampton, Southampton, UK
All research software relies on existing libraries for various functionalities such as low-level math operations, FFTs, IO, or other domain-specific operations. Installing these dependencies, potentially based on different compilers or in multiple versions, with all inter-dependencies fulfilled is notoriously difficult.
In the first part of this talk we introduce the open-source package manager Spack, which has a strong focus on HPC and research software. Spack can install software in multiple versions and variants, and supports optimised compilation for the underlying hardware, including compiling on exotic hardware. It comes with a large, community-provided collection of commonly used packages. Spack's packaging files make it easy to specify required dependencies, provide optional features of a software, and ensure compatibility with other libraries.
In the second part we present the concrete setup at our institute. We use Spack to provide the software stack on the local HPC, including pre-compiled packages and toolchains (sets of compilers and libraries) for users to compile their own software. We report on requirements and challenges, and how we address these with Spack. We also touch on scripting the Spack-based installation process including the option to recreate the HPC software environment on a scientist's laptop.
Keywords: Spack; Packaging; HPC; Reproducibility; Research Software Engineering