Reproducible Cross-border High Performance Computing for Scientific Portals

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.

Automated summary

Reproducing eScience requires addressing several challenges such as automating scientific workflows, providing unambiguous software versions, easy access to input data, and enabling access to High-Performance Computing (HPC) clusters across borders for achieving bit-to-bit reproducibility. This paper presents a solution for accessing remote HPC and cloud compute and data resources from scientific portals across borders, through rigorous container-based packaging of software versions and setup automation, ultimately enhancing reproducibility.