URSSI Blog

FAIR Software at the 2019 eScience Symposium

Ben van Werkhoven (Netherlands eScience Center, NL-RSE), James Meakin (Radboud UMC, NL-RSE), Anna-Lena Lamprecht (Utrecht University), Stephan Druskat (DLR, Humboldt Universität zu Berlin), Pablo Rodriguez-Sanchez (Netherlands eScience Center) • December 9, 2019

(reposted from the Netherlands eScience Center blog)

Image by Netherlands eScience Center

FAIR data has been on everybody’s lips for a while. Many think that FAIR software will become “the next big thing” in eScience. Reasons enough to devote a session at the National eScience Symposium to the discussion of FAIR and its meaning for research software.

Software Sustainability in the Molecular Sciences

Theresa L. Windus & T. Daniel Crawford • November 14, 2019

The molecular sciences — including chemistry, materials, biophysics and biochemistry — have a long history of developing software to answer core scientific questions. The field also has a long history of challenges to software sustainability. This blog post discusses some of the software sustainability challenges and the opportunities/possible solutions that the Molecular Sciences Software Institute (MolSSI) is working toward with the molecular sciences software development community.

The MolSSI is an NSF-funded project that is a nexus for science, education, and cooperation for the global computational molecular sciences community. Funded in 2016, the MolSSI seeks to provide software expertise and infrastructure, education and training, and community engagement and leadership in molecular sciences software development. The fundamental purpose of the MolSSI is to serve and enhance the software development efforts of the broad field of computational molecular science.

Bloodsuckers, banshees and brains: a bestiary of scary software projects and how to banish them

Neil Chue Hong & Benjamin Cowan • October 31, 2019

With All Hallows Eve upon us once more, as the souls of the dead come to haunt us, it’s time to recount terrifying tales and scary stories… about software. You might think that research software is safe from such gruesome goings-on but you would be wrong, for there are many undead projects out to devour us.

Here’s how to recognise some of these spooky software, along with other pestilent projects, and dispatch them back whence they came.

Open Sourcing Your Software is Not a Sustainability Strategy – Until it Is!

David E. Bernholdt • October 2, 2019

When asked how they plan to sustain their software, many (naïve) software developers will say that they plan to make it open source. And that’s often their whole plan. There is an assumption that the mere act of exposing the software to the public will create a community who are able and willing to contribute to the support, maintenance, and perhaps the enhancement of the software product.

Those who have more experience observing how open source software works will realize that it is very rare for a project to reap significant benefits from the broader community. The first problem is the signal-to-noise ratio. There are a lot of open source codes out there; more every day. It is much rarer for codes to be retired, withdrawn, or for the maintainers to openly state that they should no longer be used. So how is an particular code to stand out, to be noticed, and attract contributors? Basically, it takes work. It is not sufficient for a piece of computational science and engineering (CSE) software to be used in high-quality papers by the developers - though that certainly helps gain recognition. The code needs to be of high enough quality, capability and generality to both have value to others, and be trustworthy. This is often work above and beyond what is needed by an individual developer or development team. Do the developers recognize this need? Do they do the extra work? Sometimes they do, but often they do not.

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