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) Salome/YACS – an open source integration platform for simulation workflows. Lecturers: Éric Fayolle, Jean-Pierre Minier, and Pascale Noyret, Saclay (Monday, 15th March 2021).
(2) Industrial-accuracy data-driven modelling and workflows for model parameterization. Lecturers: James Kermode, Coventry, and Jadran Vrabec, Berlin (Tuesday, 16th March 2021).
(3) Autotuning, load balancing, and task-based parallelization of simulation workflows. Lecturer: Philipp Neumann, Hamburg (Tuesday and Wednesday, 16th and 17th March 2021).
(4) Semantic interoperability and ontology-driven technology for simulation workflows. Lecturers: Silvia Chiacchiera and Martin Thomas Horsch, Daresbury (Wednesday, 17th March 2021).
(5) Simulation workflow deployment by harnessing the EMMO toward applications. Lecturer: Georg J. Schmitz, Aachen (Wednesday, 17th March 2021).
(6) Pyiron – an integrated development environment for simulation workflows. Lecturers: Jan Janssen and Jörg Neugebauer, Düsseldorf (Thursday, 18th March 2021).
(7) The atomic simulation environment – a Python library for working with atoms. Lecturers: Joshua Elliott, Manchester, and Kristian Sommer Thygesen, Lyngby (Thursday and Friday, 18th and 19th March 2021).
(8) The AiiDA & Materials Cloud informatics platform for complex workflows. Lecturers: Nicola Marzari and Giovanni Pizzi, Lausanne (Friday, 19th March 2021).