Summary of the First Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE1)

Challenges related to development, deployment, and maintenance of reusable software for science are becoming a growing concern. Many scientists’ research increasingly depends on the quality and availability of software upon which their works are built. To highlight some of these issues and share experiences, the First Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE1) was held in November 2013 in conjunction with the SC13 Conference. The workshop featured keynote presentations and a large number (54) of solicited extended abstracts that were grouped into three themes and presented via panels. A set of collaborative notes of the presentations and discussion was taken during the workshop. Unique perspectives were captured about issues such as comprehensive documentation, development and deployment practices, software licenses and career paths for developers. Attribution systems that account for evidence of software contribution and impact were also discussed. These include mechanisms such as Digital Object Identifiers, publication of “software papers”, and the use of online systems, for example source code repositories like GitHub. This paper summarizes the issues and shared experiences that were discussed, including cross-cutting issues and use cases. It joins a nascent literature seeking to understand what drives software work in science, and how it is impacted by the reward systems of science. These incentives can determine the extent to which developers are motivated to build software for the long-term, for the use of others, and whether to work collaboratively or separately. It also explores community building, leadership, and dynamics in relation to successful scientific software

This place: Conversations with the provost about leadership and change

Professor Heather Corcoran invited faculty members across Washington University to interview Provost Edward S. Macias about key issues in higher education, including diversity and interdisciplinary research, as he concluded 25 years of leadership to the university. This book, published in 2013, is an archive of the interviews.https://openscholarship.wustl.edu/books/1008/thumbnail.jp

Data-based, synthesis-driven: Setting the agenda for computational ecology

Computational thinking is the integration of algorithms, software, and data, tosolve general questions in a field. Computation ecology has the potential totransform the way ecologists think about the integration of data and models. Asthe practice is gaining prominence as a way to conduct ecological research, itis important to reflect on what its agenda could be, and how it fits within thebroader landscape of ecological research. In this contribution, we suggest areasin which empirical ecologists, modellers, and the emerging community ofcomputational ecologists could engage in a constructive dialogue to build on oneanother's expertise; specifically, about the need to make predictions frommodels actionable, about the best standards to represent ecological data, andabout the proper ways to credit data collection and data reuse. We discuss howtraining can be amended to improve computational literacy.TP thanks the Canadian Institute for Ecology and Evolution for financial support. BIS is supported by the Natural Environment Research Council as part of the Cambridge Earth System Science NERC DTP (NE/L002507/1)

A Perspective Distilled from Seventy Years of Research

Physical organic chemistry might be regarded as officially recognized as a distinct discipline through the publication of L. P. Hammett’s book of that title, although substantial earlier work can be traced back to the turn of the 20th century. Many of the instrumental tools that helped the discipline develop in so many different ways began to appear in the late thirties and during World War II and were soon built to be increasingly operated in the “hands-on” mode. This development became very popular in academia, where instruments are not operated for you by an expert, but even if you are an undergraduate, you can more or less be the expert yourself and take many varieties of data on instruments usually available on a 24 h basis. It has been my privilege and joy to begin research in chemistry just as these waves of change began to grow and to savor the great contribution that the new methods, such as measurement of 14C, UV−vis, IR, NMR, and hands-on use of computers, made in facilitating our research programs at MIT and later at Caltech. Among those programs, which will be discussed, were 14C tracing of carbocation rearrangements and benzyne formation, electrical effects of substituents, Grignard reagents, synthesis of small-ring compounds, (2 + 2) cycloaddition reactions of halogenated ethylenes, assisting in development of ^(19)F, ^(13)C, and ^(15)N NMR for conformational analysis, other structural, kinetic, and tracer studies, as well as helping through textbooks to bring Hückel MO theory and the elements of NMR to familiarity for organic chemists. From the very beginning of my research career, I have been the beneficiary of personal mentoring which has been very crucial to my success in research and is an important theme in what follows