Simulation Workflows in Materials Modelling (SWiMM 2021)
SWiMM 2021 will familiarize its participants with new trends and solutions in simulation workflow management and optimization, coupling and linking of codes, and data integration by semantic interoperability in materials modelling. With community-governed semantic assets, data with a heterogeneous provenance (e.g., based on different models and methods) can be integrated into common frameworks, and simulation services can be integrated into a variety of platforms that will serve model, data, and software providers as well as their clients in the future. This includes end-user guided model design, simulation-based business decision support, virtual marketplaces where services can be traded, and the interaction with simulation data and metadata repositories. The lecturers of SWiMM 2021 are active contributors to innovations in this area from a variety of perspectives, including HPC, multi-granularity simulation, complex and high-throughput workflows, repository and platform development, uncertainty quantification, and ontology-based data technology. They have developed solutions and codes that are ready for dissemination and ample use by both academics and industrial engineers, which they will present at SWiMM 2021 to accelerate and assist the uptake of these technologies by the CECAM community.
(1) Industrial-accuracy data-driven modelling and workflows for model parameterization. Lecturers: James Kermode, Coventry, and Jadran Vrabec, Berlin (15th to 17th March 2021).
(2) Semantic interoperability and ontology-driven technology for simulation workflows. Lecturers: Silvia Chiacchiera, Daresbury, Martin Thomas Horsch, Stuttgart, and Ardita Shkurti, Daresbury (16th to 18th March 2021).
(3) Autotuning, load balancing, and task-based parallelization of simulation workflows. Lecturer: Philipp Neumann, Hamburg (17th to 19th March 2021).
(4) Salome/YACS: An open source integration platform for simulation workflows. Lecturers: Éric Fayolle, Mathieu Guingo, Saclay, Christophe Henry, Valbonne, Jean-Pierre Minier, and Pascale Noyret, Saclay (18th to 22nd March 2021).
(5) The AiiDA & Materials Cloud informatics platform for complex workflows. Lecturers: Nicola Marzari and Giovanni Pizzi, Lausanne (19th to 23rd March 2021).
(6) Harnessing the European Materials and Modelling Ontology toward applications. Lecturer: Georg J. Schmitz, Aachen (22nd to 24th March 2021).
(7) Pyiron: An integrated development environment for simulation workflows. Lecturers: Jan Janssen and Jörg Neugebauer, Düsseldorf (23rd to 25th March 2021).
(8) preCICE: An open-source coupling library for multi-physics simulations. Lecturer: Gerasimos Chourdakis, München, and Benjamin Uekermann, Stuttgart (24th to 26th March 2021).
(9) The atomic simulation environment (ASE) and atomic simulation recipes (ASR). Lecturers: Joshua Elliott, Manchester, Ask Hjorth Larsen, Donostia/S. Sebastián, and Kristian Sommer Thygesen, Lyngby (25th and 26th March 2021).
Martin Thomas Horsch (High Performance Computing Center Stuttgart (HLRS)) - Organiser