An integrated 'workbench' environment for Quantum Crystallography

For the last century X-ray crystallography has been the gold standard analytical technique to determine the molecular structure of a crystalline material: it resolves the types of atoms in a chemical and their positions relative to each other.
Quantum Crystallography (QCr) calculates structure and properties at the resolution of the electron. This step up in resolution from the atomic level is akin to the difference between being able to observe a microscopic organism and being able to image a cell. QCr is an exciting approach combining traditional diffraction techniques with quantum mechanical calculations, resulting in much improved chemical/crystal structures and the ability to calculate a great number of associated properties in significant detail - it is in essence a new science in its own right.
QCr is therefore set to become the fundamental underpinning approach to understanding materials structure and properties for the next century and will be applied across chemistry, physics, materials and biological sciences.
Many facets of this technique have been developed by numerous groups from a broad background of disciplines (ranging from computational physics, through chemical crystallography to biological systems simulation). These contributions have produced a multitude of stand-alone software throughout the last three decades, some of which are now unsupported and only available in line with the tools and computing power available when they were written. Therefore, despite its enormous potential, the future of QCr is currently in the hands of a few experts and practiced only in certain groups or sub-disciplines.
This project will bring these programs together seamlessly and integrate them with more established crystallographic software, thus providing a lower barrier to use and the front-end tools enabling intuitive working with only modest levels of training necessary. This will enable a much wider user base to exploit the power of QCr.
The need for this has been recognised in a range of community engagement workshops and discussion meetings. Accordingly, it is now highly recommended by the crystallographic commissions of The International Union of Crystallography and The European Crystallographic Association.
We will follow the example of the Structural Biology and High-Performance Computing communities (e.g. https://cci.lbl.gov/cctbx_docs/index.html and http://www.phenix-online.org/) in developing a community-driven platform with a plug-in framework for different codes. Using established standards developed within the community it will be possible to support integrated workflows for many different use cases across a range of current and future software. Furthermore, this project, in conjunction with the international crystallographic commissions, will drive forward the extension of established standards to specifically support QCr, which will also generate benefits in other areas such as data management, publishing and data/model reuse.
Research Software Engineers at Southampton & Durham will build on existing frameworks (the cctbx) and develop the platform, assemble known and new QCr components and combine existing diverse software into a user-friendly, extensible and maintainable workbench. The team includes members with considerable standing in both QCr and the wider general crystallography communities and through this will enable continued, deep engagement with both developer and user groups.
The platform will therefore evolve through community consensus, use and feedback. We envisage sustainability of this project as a result of the growth of a community of contributors and users. Specifically, we plan to follow the approach of a Collaborative Computing Project (https://www.ccp.ac.uk/), whereby a maintained and curated system provides the focus for the engagement and coordination of developers, a community workhorse tool and an ideal training platform.