PyRDM: A Python-based library for automating the management and online publication of scientific software and data

TL;DR

PyRDM is a Python library designed to automate the sharing of scientific software and data to online repositories, enhancing reproducibility and verification of research results.

Contribution

It introduces a new Python library that automates the management and publication of scientific software and data, integrated into existing computational workflows.

Findings

Automates sharing of software and data to online repositories

Integrated with Fluidity CFD package for demonstration

Facilitates reproducibility and verification of scientific results

Abstract

The recomputability and reproducibility of results from scientific software requires access to both the source code and all associated input and output data. However, the full collection of these resources often does not accompany the key findings published in journal articles, thereby making it difficult or impossible for the wider scientific community to verify the correctness of a result or to build further research on it. This paper presents a new Python-based library, PyRDM, whose functionality aims to automate the process of sharing the software and data via online, citable repositories such as Figshare. The library is integrated into the workflow of an open-source computational fluid dynamics package, Fluidity, to demonstrate an example of its usage.