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DTSTAMP:20250822T115806Z
LOCATION:Room 5.0A52
DTSTART;TZID=Europe/Stockholm:20250616T112000
DTEND;TZID=Europe/Stockholm:20250616T132000
UID:submissions.pasc-conference.org_PASC25_sess144@linklings.com
SUMMARY:MS1A - FAIR-By-Design HPC-Driven Research
DESCRIPTION:In this minisymposium, we discuss state-of-the-art solutions a
 nd ongoing developments to embed FAIR data principles into HPC research wo
 rkflows. Indeed, despite the growing awareness of the importance of FAIR d
 ata principles, implementing them remains a challenge. This is especially 
 true for HPC-powered research, due to the sheer amount of simulations, the
  lack of tools to simplify their management, and the rapidly evolving land
 scape of computational frameworks. The minisymposium focuses on best pract
 ices for reproducible workflows via modern state-of-the-art tools and appr
 oaches, concerning both workflow engines and the underlying simulation sof
 tware running on current HPC architectures. We discuss applications from c
 limate research and materials science, two domains with similar requiremen
 ts in terms of workflows, access to HPC resources, and related data manage
 ment needs. Nevertheless, these two domains have had until now limited int
 eraction and cross-fertilization. Invited speakers are both developers and
  advanced users of widely adopted open-source workflow engines with a clea
 r focus on reproducibility. They will showcase current efforts and future 
 directions for addressing challenges on how the workflow engines can be ex
 panded to facilitate adherence to FAIR requirements, by still keeping the 
 user interface (for workflow developers and users) as simple as possible.\
 n\nAutomating Calculations for Advancing Solid Interfaces and Tribology\n\
 nSolid-solid interfaces are ubiquitous in science and their tribological, 
 electronic, optical, and magnetic properties impact the functionality of m
 any technologies, from engines to solar cells. Studying solid-solid interf
 aces experimentally is challenging due to their buried nature. Simulations
  help...\n\n\nClelia Righi and Margherita Marsili (University of Bologna)\
 n---------------------\nReproducible High-Throughput Computational Design 
 for Sustainable Materials: A Focus on Photocathodes and Beyond\n\nCesium-t
 elluride photocathodes are established materials for electron sources in p
 article accelerators. While ab initio methods like density functional theo
 ry (DFT) show great potential to complement experimental research efforts 
 [Cocchi & Saßnick, Micromachines 12, 1002 (2021)], their performance i...\
 n\n\nHolger-Dietrich Saßnick and Caterina Cocchi (Institute of Physics, Ca
 rl-von-Ossietzky Universität Oldenburg)\n---------------------\nSirocco: S
 treamlining Reproducible High Resolution Climate Workflows\n\nWith the inc
 rease in simulation resolution, climate and weather models are now potenti
 ally outputting petabytes of data so that the largest projects now require
  complex workflows tightly integrating preprocessing, postprocessing, pote
 ntial downstream applications and archiving. We present here Siroc...\n\n\
 nMatthieu Leclair (ETH Zurich), Alexander Goscinski (PSI), Rico Häuselmann
  (ETH Zurich / CSCS), and Julian Geiger (PSI)\n---------------------\nAppl
 ying FAIR Principles in Climate Research and Operations: Managing Workflow
 s for Better Accessibility and Reusability\n\nWe introduce Autosubmit, a w
 orkflow management tool developed to support Earth Sciences research and o
 perations in HPC environments. In constant development to follow the FAIR-
 by-design principles, Autosubmit enables seamless management, execution, a
 nd sharing of scientific experiments and workflows...\n\n\nIrene Simó Muño
 z (Barcelona Supercomputing Center)\n\nDomain: Chemistry and Materials, Cl
 imate, Weather, and Earth Sciences, Physics\n\nSession Chairs: Nataliya Pa
 ulish (Paul Scherrer Institute); Carlo Pignedoli (Swiss Federal Laboratori
 es for Materials Science and Technology, Empa; National Centre for Computa
 tional Design and Discovery of Novel Materials (MARVEL), Switzerland); and
  Giovanni Pizzi (Paul Scherrer Institute)
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