AuthorsM. Beg, J. Belin, T. Kluyver, A. Konovalov, B. Ragan-Kelley, N. Thiery and H. Fangohr
TitleUsing Jupyter for reproducible scientific workflows
AfilliationScientific Computing
Project(s)Department of Numerical Analysis and Scientific Computing, OpenDreamKit: Open Digital Research Environment Toolkit for the Advancement of Mathematics
StatusPublished
Publication TypeJournal Article
Year of Publication2021
JournalComputing in Science & Engineering
Volume23
Issue2
Pagination36-46
Date PublishedJan-01-2021
PublisherIEEE
ISSN1521-9615
KeywordsAnalytical models, Computational modeling, Documentation, Kernel, Libraries, python, Tools
Abstract

Literate computing has emerged as an important tool for computational studies and open science, with growing folklore of best practices. In this work, we report two case studies - one in computational magnetism and another in computational mathematics - where a dedicated software was exposed into the Jupyter environment. This enabled interactive and batch computational exploration of data, simulations, data analysis, and workflow documentation and outcome in Jupyter notebooks. In the first study, Ubermag drives existing computational micromagnetics software through a domain-specific language embedded in Python. In the second study, a dedicated Jupyter kernel interfaces with the GAP system for computational discrete algebra and its dedicated programming language. In light of these case studies, we discuss the benefits of this approach, including progress towards more reproducible and re-usable research results and outputs, notably through the use of infrastructure such as JupyterHub and Binder.

URLhttps://ieeexplore.ieee.org/document/9325550
DOI10.1109/MCSE.2021.3052101
Citation Key27766