Science applications The underpinning software technologies are vitally important to the development and optimisation of the world-leading scientific software produced by the CoSeC- supported CCPs, which in turn enable research and development in the fields of Materials Science, Computational Engineering, Biological Sciences, Tomographic Imaging, and Atomic, Molecular, Optical and Plasma Physics communities. Addressing software technologies common across the CCPs leads to efficient and accelerated implementation of software advancements, ultimately impacting research and development throughout the wider science and engineering communities.The quantum computing technologies are being established by bringing together close co-operation between other CoSeC-supported CCPs and the quantum computing community, as well as providing an interface interface with industry and other
partners who are key players in developing quantum computing technology in the
UK, and internationally. . Their purpose lies in building an active research community encompassing CCP members interested in enhancing their simulations by adding quantum computing capability to their code, and quantum technology researchers working on applications of quantum computing to simulations. The aim is to generate small projects to develop methods appropriate to specific applications, leading to proof-of-concept demonstrations on early quantum hardware. This will also develop capacity in CoSeC for quantum computing.
Expertise The underpinning software technologies provide core support in evaluating new programming techniques that are essential for the timely and cost-effective exploitation of current and near-future High Performance Computing systems, demonstrating how specific software technologies can be applied to existing applications, and providing guidance on the principles of best practice within software engineering. Identifying and exploring a range of software technologies that impact software performance and user experience and implementing testing frameworks in the areas of: code coupling, HPC scalability performance, container management systems, preconditioning strategies, version control systems, code containerisation, code documentation, testing, and continuous integration.
The developing quantum computing technologies provide an evaluation of a wide range of quantum computing software frameworks and simulators to identify whether any of these would be useful for some of the CCPs and HECs, as well as the curation and evaluation of a selection of quantum computing algorithms. Development includes early applications of quantum computing with dissemination through meetings, signposts for collaboration and training including subsidised meetings and events to support the careers of early career researchers.
Resources Include a review of container management systems and guidance on building and running Docker and Singularity containers; best practice guides on (i) Version Control Systems, (ii) Continuous Integration, Deployment and Delivery, (iii) Documentation Tools and Best Practices, and (iv) Code Testing; and an investigation into the applicability and usefulness of recently developed reduced precision AI chips. The current working groups within the quantum computing technologies are focussing on coordinating the work on Quantum Computing (QC) and Quantum Chemistry, and directing the work for QC and Crystallography with reference to the D-Wave system.
CCPs, HECs and Project Leads
