Software for Research Communities: Funding enables step-change developments in key UK simulation codes
26 Apr 2022



CoSeC staff and their community colleagues and partners have recently been awarded over £1M in EPSRC (Engineering and Physical Sciences Research Council) grants to develop three major atomistic modelling simulation codes: ONETEP, CASTEP and DL_POLY.

Logos of software codes ONETEP, CASTEP and DL_Software suite





Dr. Gilberto Teobaldi and Dr. Alin Elena (both of the Scientific Computing Department -SCD, STFC) were recently granted EPSRC funding as one of the four teams on a mulit-centred project, '​Supporting research communities with large-scale DFT in the next decade and beyond'​ . The project brings together scientists at STFC, Imperial College London (Profs. A Mostofi and PD Haynes), and the University of Warwick (Dr. NDM Hines), with the project lead at the University of Southampton (Prof. Chris Skylaris).​ Other project partners include: CCP-BioSim, CCP5 and CCP9, Diamond Light Source, the University of Leeds, The Rosalind Franklin Institute, ​and NVIDIA, all of whom are invested in the advances in materials characterization​​ in the field of pharmaceuticals and biotechnology promised by the successful completion of this project.

The project's focus is the continued development and updating of ONETEP - a free-to-academics community code that emerged from CCP9, (Collaborative Computational Project for the electronic structure of condensed matter) and became its flagship project. ONETEP is a world-leading, UK-developed software package used to build and simulate realistic models of solid-state and biochemical materials and their environments, and unlike its compute-hungry cousin - density functional theory (DFT) - can run calculations on much larger scales than can be achieved using DFT. 

Thanks to ONETEP's inclusion in the commercially available modelling suite of software built by BIOVIA, its industrial exposure and adoption is increasing, as is its use by developers across the world from Ireland, Europe, China, USA , Mexico and South Africa.


Dr. Dominik Jochym (of SCD-STFC) is one of the developers of the atomistic modelling software code, CASTEP who collectively were recently granted EPSRC funding for the project 'CASTEP-USER: Predictive Materials Modelling For Experimental Scientists'​. ​This project is lead by Dr. Phil Hasnip (University of York) and includes ​Dr. Albert Bartok-Partay (University of Warwick), Dr. Jonathan Yates, (University of Oxford), Prof. Chris Pickard (​University of Cambridge), Prof. Matt Probert and Dr. Peter Byrne (both of the University of York), and Prof. Stewart Clark (University of Durham). Other project partners in the field of condensed matter physics - materials synthesis and growth - include CCP-NC, NVIDIA, Dassualt Systèmes ​(BIOVIA), and the N8 Research Partnership. 

CASTEP is a state-of-the-art software package that uses quantum mechanics (in the form of DFT) to predict the properties and behaviour of materials.​ This project focuses on preparing CASTEP for the future by improving its Usability, Sustainability, Efficiency and Reliability (USER) to enable any researcher - including those more familiar with experiments and working in industry than academia - to run it quickly, consistently and easily on any computer, from laptops to HPC facilities. The work will be completed in collaboration with CoSeC-supported ​consortia (e.g. MCC, UKCP, CCP-NC, CCP9) and national experimental facilities (e.g. SuperSTEM), as well as industry partners (e.g. NVIDIA and BIOVIA).

The outcomes of the project will make significant impacts particularly in materials for future technology of interest beyond academia extending into ​industry, in addition to providing supporting research in a vast range of materials such as semiconductor nanostructures, ultra-high temperature ceramics, nanoscale devices, fluorophores, thermoelectrics, hybrid perovskites and solar cells, inorganic nanotubes and metal-air battery anodes.



​Professor Ilian Todorov and Dr. Alin Elena (both of SCD-STFC) were recently granted EPSRC funding in partnership with the leading investigator, Prof. K. Trachenko ​​​​​(of Queen Mary University London) on the project '​Developing next-generation DL_POLY for the benefit of the modelling community'​. Other project partners invested in condensed matter research include CCP5, ​National Nuclear Laboratory, AWE and NVIDIA. 

DL_POLY is the UK's flagship molecular dynamics (MD) code orginally developed at Daresbury Laboratory as part of the DL_Software suite of atomstic modelling codes, and forms the focus of this project's developmental work. There is growing demand to simulate very large system sizes and although high-performance computing facilities can currently handle very large systems, these simulations produce amounts of data that are difficult to store and analyse. This has been a long-standing bottleneck in the ability of computational modelling to simulate realistic, physical environments. This project addresses the issue by changing the paradigm of how MD simulations are run. Rather than analyse the data on completion of a simulation, some important physical properties of the system will be analysed on-the-fly. 

On project completion DL_POLY will be distributed to its 5,100 registered users across academia and industry, and they will be offered access to documentation and training events about the new functionality. ​​


Contact: Geatches, Dawn (STFC,DL,SC)