York: Transforming Research-Oriented Software Engineering

研究软件工程(RSE)是创建设计良好、可靠、高效的计算机程序来解决研究问题。在我的奖学金中，我将专注于：材料建模的RSE，这是一个具有重要工业应用的大型研究领域，影响我们的日常生活；等离子体和流体建模，它在清洁能源发电以及工业和医疗过程中有许多应用；以及在研究界促进和发展RSE技能。核心软件开发专注于CASTEP，一个最先进的实现密度泛函理论(DFT)的材料建模，以及Bout++，一个等离子体流体程序。这些项目是英国RSE的世界领先典范。这两个代码都是按照合理的RSE原则从头开始设计的，所有英国学者都可以免费使用。CASTEP的易用性吸引了来自STEM各学科的用户；它被全球900多个学术和工业团体使用，并在科学文献中被引用超过9200次。我将改变非计算型科学家使用CASTEP的方便性，确保快速、准确和可靠的模拟，并减少所有用户的科学时间。我将进一步使CASTEP成为新的、更高级别的计算方法的软件基础，包括多尺度建模、罕见事件抽样和高通量材料发现。这将加强英国在整个材料研究领域的科学，并最终为每个人带来更好的材料。Bout++的发展将扩大其适用领域，允许先进的新等离子体物理学和几何学，并使其能够求解其他科学领域的方程。这将使等离子体科学家能够为聚变反应堆建立复杂的新设计模型，并向整个新的科学界开放Bout++；例如，UOY将很快与雀巢启动一个试点项目，使用Bout++对巧克力中的气泡进行建模。该奖学金还包括开发新软件，以解决当前的研究问题，不仅在约克，而且在工业和英国的世界领先的实验设施钻石光源，ISIS中子设施和SuperSTEM。最初的项目包括RSE，以帮助模拟化学合成、预测铁损光谱和晶体和磁性结构预测，并将在研究金期间寻求和交付更多的项目。这些软件服务将在不同的STEM中推广RSE，提高各种研究计划的有效性和影响力，并直接应对EPSRC在物理、工程和化学科学方面的许多重大挑战。该奖学金的最后组成部分是培训、支持和激励下一代研究软件工程师。我将编写新的培训材料，在约克提供，但在网上向更广泛的社区传播；在约克内部建立支助小组，并与邻近机构建立联系；与国家科学联盟(包括HECS和CCP)合作，在全国范围内促进和支持RSE。它支持的人是这一重要领域的未来，对英国和更广泛的世界的研究将是无价的。他们将确保研究人员在核心开发项目上获得的技能和经验被转移到更广泛的社区。除了这些具体的RSE组成部分，我还将提高RSE工作人员和技能在英国和海外的知名度和认可度。我将支持RSE，特别是在材料建模领域，通过高调的展示、会议、研讨会和有针对性的持续合作向学术界和工业界推广RSE。将在约克大学建立的强大的RSE Group I将向约克大学的所有研究人员提供RSE提供和技能培训，促进所有学科的研究软件卓越。

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.