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Details of Grant 

EPSRC Reference: EP/R025770/1
Title: York: Transforming Research-Oriented Software Engineering
Principal Investigator: Hasnip, Dr PJ
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Argonne National Laboratory BIOVIA Diamond Light Source
nVIDIA STFC Laboratories (Grouped) UCL
UK Car-Parrinello Consortium UK SuperSTEM Laboratory University of Bristol
University of Cambridge University of Edinburgh University of Oxford
University of Sheffield University of Warwick
Department: Physics
Organisation: University of York
Scheme: EPSRC Fellowship
Starts: 01 April 2018 Ends: 31 March 2024 Value (£): 810,261
EPSRC Research Topic Classifications:
Materials Characterisation Materials Processing
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:
Panel DatePanel NameOutcome
31 Oct 2017 EPSRC RSE Fellowship Interview Panel October November 2017 Announced
02 Oct 2017 EPSRC RSE Fellowship Panel October 2017 Announced
Summary on Grant Application Form
Research Software Engineering (RSE) is the creation of well-designed, reliable, efficient computer programs to solve research problems. In my Fellowship I will focus on: RSE in materials modelling, a large research field with important industrial applications which affect our everyday lives; plasma and fluid modelling, which has many applications to clean energy-generation as well as industrial & medical processes; and on promoting and developing RSE skills in the research community.

The core software development is focused on CASTEP, a state-of-the-art implementation of density functional theory (DFT) for materials modelling, and BOUT++, a plasma fluid code. These programs are world-leading exemplars for UK RSE. Both codes were designed from the ground up using sound RSE principles, and are free to all UK academics. CASTEP's ease of use has drawn users from across the STEM disciplines; it is used by over 900 academic & industrial groups worldwide and cited over 9200 times in the scientific literature. I will transform CASTEP's ease of use by non-computational scientists, ensuring quick, accurate and reliable simulations, and reduce the time-to-science for all users. I will further enable CASTEP to become the software foundation for new, higher-level computational methods, including multiscale modelling, rare-event sampling & high-throughput materials discovery. This will strengthen UK science right across materials research, and ultimately lead to better materials for everyone.

The developments in BOUT++ will expand its field of applicability to allow both advanced new plasma physics and geometries, and to enable it to solve equations from other fields of science. This will both empower plasma scientists to model sophisticated new designs for fusion reactors, and open BOUT++ up to whole new scientific communities; as an example, UoY will shortly start a pilot project with Nestle to use BOUT++ to model bubbles in chocolate.

This Fellowship also includes development of new software to tackle current research problems, not only in York but also in industry and at the UK's world-leading experimental facilities Diamond Light Source, ISIS Neutron Facility and SuperSTEM. Initial projects include RSE to aid modelling chemical synthesis, predicting core-loss spectra and crystal & magnetic structure prediction, with further projects to be sought and delivered within the Fellowship period. These software services will promote RSE across a diverse range of STEM, increase the effectiveness and impact of a wide variety of research initiatives, and address directly many of EPSRC's Grand Challenges in Physics, Engineering and Chemical Science.

The final component of this Fellowship is to train, support and inspire the next generation of research software engineers. I will develop new training material, to be delivered in York but disseminated online to the wider community; create support groups within York, and link up with neighbouring institutions; and work with national scientific consortia (including HECs and CCPs) to promote and support RSE nationally. The people this supports are the future of this vital field, and will be invaluable to research in the UK, as well as the wider world. It is they who will ensure that the skills and experiences gained by researchers on the core development projects are transferred into the wider community.

In addition to these specific RSE components, I will also raise the profile and recognition of RSE workers and skills in the UK and abroad. I will champion RSE particularly in the materials modelling domain, promoting RSE to academia and industry through high-profile showcases, conferences, workshops and targeted, ongoing collaborations. The strong RSE Group I will build at the University of York will extend RSE provision and skills training to all researchers at York, promoting Research Software Excellence in all disciplines.

Key Findings
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Potential use in non-academic contexts
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Date Materialised
Sectors submitted by the Researcher
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Further Information:  
Organisation Website: http://www.york.ac.uk