Reproducible Cross-border High Performance Computing for Scientific Portals

TL;DR

This paper presents a method for enabling reproducible, cross-border access to high-performance computing resources through scientific portals, using containerization and automation to ensure consistency and ease of use.

Contribution

It introduces a framework that allows scientific portals to access remote HPC and cloud resources with container-based reproducibility and automation, facilitating cross-border scientific collaboration.

Findings

Successful integration of remote HPC resources into scientific portals.

Enhanced reproducibility through containerized software environments.

Improved user-friendliness for scientists accessing distributed HPC resources.

Abstract

To reproduce eScience, several challenges need to be solved: scientific workflows need to be automated; the involved software versions need to be provided in an unambiguous way; input data needs to be easily accessible; High-Performance Computing (HPC) clusters are often involved and to achieve bit-to-bit reproducibility, it might be even necessary to execute the code on a particular cluster to avoid differences caused by different HPC platforms (and unless this is a scientist's local cluster, it needs to be accessed across (administrative) borders). Preferably, to allow even inexperienced users to (re-)produce results, all should be user-friendly. While some easy-to-use web-based scientific portals support already to access HPC resources, this typically only refers to computing and data resources that are local. By the example of two community-specific portals in the fields of biodiversity and climate research, we present a solution for accessing remote HPC (and cloud) compute and data resources from scientific portals across borders, involving rigorous container-based packaging of the software version and setup automation, thus enhancing reproducibility.