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@ARTICLE{Villamar:1043152,
      author       = {Villamar, Jose and Kelbling, Matthias and More, Heather and
                      Denker, Michael and Tetzlaff, Tom and Senk, Johanna and
                      Thober, Stephan},
      title        = {{M}etadata practices for simulation workflows},
      journal      = {Scientific data},
      volume       = {12},
      issn         = {2052-4436},
      address      = {London},
      publisher    = {Nature Publ. Group},
      reportid     = {FZJ-2025-02769},
      pages        = {942},
      year         = {2025},
      abstract     = {Computer simulations are an essential pillar of knowledge
                      generation in science. Exploring, understanding,
                      reproducing, and sharing the results of simulations relies
                      on tracking and organizing the metadata describing the
                      numerical experiments. The models used to understand
                      real-world systems, and the computational machinery required
                      to simulate them, are typically complex, and produce large
                      amounts of heterogeneous metadata. Here, we present general
                      practices for acquiring and handling metadata that are
                      agnostic to software and hardware, and highly flexible for
                      the user. These consist of two steps: 1) recording and
                      storing raw metadata, and 2) selecting and structuring
                      metadata. As a proof of concept, we develop the Archivist, a
                      Python tool to help with the second step, and use it to
                      apply our practices to distinct high-performance computing
                      use cases from neuroscience and hydrology. Our practices and
                      the Archivist can readily be applied to existing workflows
                      without the need for substantial restructuring. They support
                      sustainable numerical workflows, fostering replicability,
                      reproducibility, data exploration, and data sharing in
                      simulation-based research.},
      keywords     = {Information Retrieval (cs.IR) (Other) / FOS: Computer and
                      information sciences (Other)},
      cin          = {IAS-6 / IAS-9},
      ddc          = {500},
      cid          = {I:(DE-Juel1)IAS-6-20130828 / I:(DE-Juel1)IAS-9-20201008},
      pnm          = {5232 - Computational Principles (POF4-523) / 5235 -
                      Digitization of Neuroscience and User-Community Building
                      (POF4-523) / MetaMoSim - Generic metadata management for
                      reproducible high-performance-computing simulation workflows
                      - MetaMoSim (ZT-I-PF-3-026) / HiRSE - Helmholtz Platform for
                      Research Software Engineering (HiRSE-20250220) / Advanced
                      Computing Architectures $(aca_20190115)$ / EBRAINS 2.0 -
                      EBRAINS 2.0: A Research Infrastructure to Advance
                      Neuroscience and Brain Health (101147319) / Brain-Scale
                      Simulations $(jinb33_20220812)$ / ICEI - Interactive
                      Computing E-Infrastructure for the Human Brain Project
                      (800858) / JL SMHB - Joint Lab Supercomputing and Modeling
                      for the Human Brain (JL SMHB-2021-2027) / DFG project
                      G:(GEPRIS)491111487 - Open-Access-Publikationskosten / 2025
                      - 2027 / Forschungszentrum Jülich (OAPKFZJ) (491111487)},
      pid          = {G:(DE-HGF)POF4-5232 / G:(DE-HGF)POF4-5235 /
                      G:(DE-Juel-1)ZT-I-PF-3-026 / G:(DE-Juel-1)HiRSE-20250220 /
                      $G:(DE-Juel1)aca_20190115$ / G:(EU-Grant)101147319 /
                      $G:(DE-Juel1)jinb33_20220812$ / G:(EU-Grant)800858 /
                      G:(DE-Juel1)JL SMHB-2021-2027 / G:(GEPRIS)491111487},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {40473681},
      UT           = {WOS:001503948500006},
      doi          = {10.1038/s41597-025-05126-1},
      url          = {https://juser.fz-juelich.de/record/1043152},
}