European XFEL Seminar

Software for Science, and a little magnetism

by Hans Fangohr (Control & Analysis Software, European XFEL)

E1.173 (Schenefeld) (European XFEL)

E1.173 (Schenefeld)

European XFEL

Computational science is emerging as the third pillar of research which complements experimental and theoretical work. While increasingly important, computational science is facing several challenges. These include the reproducibility of computational science work, the lack of appropriate computational training for researchers at all career stages, the required high flexibility of research codes, the quickly changing hardware, and the existing performance metrics for researchers and research institutions. This seminar provides an introduction to this field and addresses the challenges ahead. Practical examples, are taken from the field of computational magnetism at the micro and nanometre scale (spin models, PDEs, code generation), and from the current activities of supporting XFEL driven science. The common thread through all the work is the development of software to enable computational science. An overview of some emerging computational and workflow tools (such as the scientific Python stack and the Jupyter Notebook) is presented together with related software engineering techniques that can be used to start to address these challenges, and which can help us to lead best practice for computational science and data analysis work at the European XFEL. Biography: Following his studies in Physics at Hamburg, Hans moved to the High Performance Computing Group in Computer Science at the University of Southampton (UK) to complete his PhD in 2002, before becoming a Lecturer and in 2010 a Professor of Computational Modelling in Engineering [1]. He is currently heading the interdisciplinary Computational Modelling Group at Southampton [2], directing the Centre for Doctoral Training in Next Generation Computational Modelling [3], and chairs the UK's scientific advisory committee on High Performance Computing. He is a fellow of the Software Sustainability Institute [4], and is going to move to European XFEL full-time in September 2017 as Senior Data Analysis Scientist in the Control and Analysis Software group (CAS). [1][2][3][4]