Case Study: UCL achieves sustainable, user-friendly crystal structure modelling software with Software Sustainability Institute

UCL unifies 20 years of crystal modelling code with Software Sustainability Institute

The customer, UCL, and its CPOSS research group faced a challenge with their NEIGHCRYS/DMACRYS software, a tool for modeling organic crystal structures. Developed over two decades, the code had become complex and difficult for new users and developers to work with, hindering its broader application. The Software Sustainability Institute was engaged to address these sustainability issues.

The Software Sustainability Institute's consultant worked closely with the UCL team to untangle multiple code variants into a single, unified code base. This process included creating a new repository, assessing changes, producing a manual, and implementing an automated test suite. The results were significant: a stable, version-controlled release (v2.0.8) that is now accessible to a broader range of academic researchers and has potential commercial applications, leading to a better understanding of polymorphism in pharmaceutical development.

UCL