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DTSTART:19700308T020000
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DTSTAMP:20260421T090513Z
LOCATION:Bldg. 6 - Room 002
DTSTART;TZID=Europe/Stockholm:20260629T133000
DTEND;TZID=Europe/Stockholm:20260629T140000
UID:submissions.pasc-conference.org_PASC26_sess102_msa198@linklings.com
SUMMARY:Complex workflows in materials science: challenges for HPC and FAI
 R data capture
DESCRIPTION:Claudia Draxl (Humboldt-Universität zu Berlin)\n\nMaterials sc
 ience comprises a multitude of different techniques, be it experimental sa
 mple synthesis, preparation, and characterization or theoretical and compu
 tational approaches to model these experimental observations, providing pr
 edictions of new materials and their properties. Workflows for sample synt
 hesis, for acquisition, and post-processing of experimental data, and for 
 managing complex calculations are required to orchestrate these tasks. The
  huge number of experimental materials laboratories and computational mate
 rials-science groups, covering the breadth of the field, are working with 
 a large variety of tools, often created in parallel. On the other hand, su
 ch workflows should interoperable and reusable to guarantee reproducibilit
 y of scientific results. In this talk, we will address the related challen
 ges for HPC and codesign. Also the benefits of advanced workflow support w
 ithin a modern research data management system will be discussed, taking t
 he NOMAD data infrastructure as an example.\n\nDomain: Chemistry and Mater
 ials, Climate, Weather, and Earth Sciences, Life Sciences, Computational M
 ethods and Applied Mathematics\n\nSession Chairs: Fabio Affinito (CINECA),
  Nur Aiman Fadel (ETH Zurich / CSCS), and Filippo Spiga (NVIDIA Inc.)\n\n
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