The Molecular Sciences Software Institute: The Time is Ripe for Change

T. Daniel Crawford and Daniel G. A. Smith • February 6, 2019

We are witnessing the early stages of a revolution in the computational molecular sciences. Numerous community codes in quantum chemistry, biomolecular simulation, and computational materials science are beginning to adopt modern, collaborative software engineering practices and tools, to the benefit of the broader field. Over their long history, the computational molecular sciences have emerged as an essential partner with experiment in elucidating the structures and mechanisms that control chemical processes, and, in fact, often precede experiment in the knowledge-based design of new systems.

Revisiting authorship, and JOSS software publications

C. Titus Brown, University of California, Davis • January 17, 2019

(reposted from Titus’s blog) We are slowly working towards a v2.0 release of sourmash, our software for MinHash and modulo hash analysis of genomic data, and the question of proper authorship is once again on my mind! The question du jour: how should authorship on software papers be decided? Some background - our previous take on authorship Those of you with long memories may recall a hullabaloo in 2015 over this occasioned by the khmer v2.

Why Research Software Sustainability Won't Be Fixed by Containers

Henry Neeman, University of Oklahoma • December 21, 2018

Containers, such as Singularity and Docker, are an amazing advance in software sustainability. By allowing software developers to package not only application software but also other components of the software stack, including software dependencies, that the application needs, and with which the application is well tested, containers make the porting of applications to new platforms much more straightforward, convenient and efficient. In the large scale research computing world, containers are a miracle in the near-term, but a looming challenge in the medium- to long-term.

SE4Science’19: Workshop on use of appropriate software engineering practices to develop sustainable research software

Jeffrey C. Carver, University of Alabama • December 18, 2018

This is a time of great growth at the intersection of software engineering and research software. There is a need to bring together members of these communities to identify common goals and lay out research agenda to move both communities in a positive direction. To address this, the SE4Science’19 workshop will be held May 28, 2019 in conjunction with the International Conference on Software Engineering (ICSE) in Montreal, Canada. The goal of this workshop is to provide a unique venue for interaction between software engineers and scientists.

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