The Open Molecular Software Foundation (OMSF) and the Growing Role of Open Source Software in Molecular Modeling
Reading this perspective is a humbling reminder that decades of progress in computational chemistry and molecular modelling has been underpinned by collaboration and permissive open source software licences. The authors present The Open Molecular Software Foundation (OMSF) as an exemplar ecosystem for ensuring scientific software sustainability. The case is made that collaborative Open Source Software (OSS) projects benefit from placement within organisational structures that can facilitate coordination, alignment of sometimes disparate incentives, and sustainable oversight.
The OMSF, a US nonprofit with the remit of applying domain-specific open technology, was born from mutual consolidated strategic requirements across industry and academia. The organisation’s timeline is introduced and contemporary opportunities and challenges to progress in the field are addressed, in particular the fact that scientific advancement depends upon reproducibility and scrutiny. The case for “shared effort” scientific software products being “economic multipliers” is substantiated in terms of accelerating discovery, reduced duplication, enabling creative experimentation and rigorous scientific validation.
Helpfully, OSS is defined in a historical context and the importance of licensing – including flavours thereof – is considered. While a compelling case for OSS is made, centred around transparency, interoperability, reproducibility, scalability and innovation, thoughtful consideration is also given to scenarios precluding OSS licensing, for example, in cases of intrinsic dependance on proprietary data. For transparency, projects where the OSS model has faltered are faithfully reported.
The article provides a well-balanced view of the principles that underlie The OMSF’s approach to supporting OSS projects, including deep consideration of umbrella framework roles and responsibilities, plus major governance models. The positive impacts of OMSF projects are widely felt across computational chemistry and molecular modelling in both industry and academia, the article provides an excellent, interesting and easy-to-read insight into The OMSF’s ethos and mechanics, behind the scenes, and it reaffirms that contemporary progress in the community is underpinned by prior OSS efforts!