This is a crosspost from URSSI Blog on Official Website of the US Research Software Sustaiability Institute, Recent content in URSSI Blog on Official Website of the US Research Software Sustaiability Institute. See the original post here.
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.