Sustainable Software in the Computational Molecular Sciences

The Molecular Sciences Software Institute (MolSSI) is an NSF-funded institute aimed at improving software within the computational molecular sciences. This field, broadly covering quantum, classical, and materials simulation, utilizes software in a variety of ways, from the simulations themselves to analysis and visualization of results. While the software is written by developers within CMS, many software projects are targeted at experimentalists and other end users who are less familiar with computation but wish to use this software to enhance their non-computational research.However, the software within the CMS community often suffers from the same issues as other scientific fields, including misaligned incentives, lack of formal software development training, and an emphasis on results rather than usability and reproducibility.To achieve such a broad goal of software improvement with a large, diverse community, MolSSI has taken multi-faceted approach. This includes general education in software best practices, as well as more direct approaches such as one-on-one mentoring and development of software infrastructure useful to the community at large. These approaches, along with how MolSSI measures its impact on the community, and the difficulty in defining good metrics and targets, will be discussed.