Reproducible and User-Controlled Software Environments in HPC with Guix

TL;DR

This paper demonstrates how GNU Guix's functional package management can enhance reproducibility and user control in HPC environments, addressing challenges of software environment consistency and sharing.

Contribution

It introduces the application of GNU Guix in HPC to improve reproducibility and user control over software environments.

Findings

Guix enables reproducible HPC software environments.

It facilitates sharing and reproducing scientific results.

Guix improves software management in HPC systems.

Abstract

Support teams of high-performance computing (HPC) systems often find themselves between a rock and a hard place: on one hand, they understandably administrate these large systems in a conservative way, but on the other hand, they try to satisfy their users by deploying up-to-date tool chains as well as libraries and scientific software. HPC system users often have no guarantee that they will be able to reproduce results at a later point in time, even on the same system-software may have been upgraded, removed, or recompiled under their feet, and they have little hope of being able to reproduce the same software environment elsewhere. We present GNU Guix and the functional package management paradigm and show how it can improve reproducibility and sharing among researchers with representative use cases.