All pull requests

Pull requests

• Migrate FHI-aims SCF max-iterations onto SinglePointMethod (stacked on #237)

  electronic parserenhancement
  #255·ndaelman-hu opened Sep 26, 2026Collaborator·2/2·

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  1

  

• Exciting parser: initial subclass-based schema refactor

  #253·VonaCecilia opened Sep 25, 2026Collaborator·

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  14

• Migrate phonopy k-path generation from ASE to SeeKpath

  bugworkflow parser
  #247·ndaelman-hu opened Sep 23, 2026Collaborator·

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  4

  

• Add mapping for geometry optimization workflow in Orca

  #240·briling opened Sep 17, 2026Collaborator·

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  27

  

• Fix FHI-aims workflow mapping annotation keys and make them declarative

  electronic parserworkflow parser
  #237·ndaelman-hu opened Sep 12, 2026Collaborator·1/2·

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  18

  

• Migrate tests

  #233·ladinesa opened Sep 9, 2026Collaborator·

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  8

• [!!!DO NOT MERGE!!!] Test oasis

  #230·ladinesa opened Sep 8, 2026Collaborator·

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• Add parsed block metadata

  #216·ladinesa opened Aug 23, 2026Collaborator·

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• topology and PBC populate frame 0 only in model_system

  #200·Bernadette-Mohr opened Jul 30, 2026Collaborator·

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• Add initial H5MD schema validator prototype

  #175·EBB2675 opened Apr 30, 2026Collaborator·

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  8

• Add CLI and GUI integration tests for all parser plugins

  #167·ndaelman-hu opened Mar 31, 2026Collaborator·

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• initial plugin metadata extraction

  #159·JFRudzinski opened Mar 19, 2026Collaborator·

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  6

• Extend yambo spectra

  #158·Jajar26 opened Mar 17, 2026·

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  37

• Lammps parser model method

  #147·Bernadette-Mohr opened Feb 12, 2026Collaborator·

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  1

  

• Extend yambo

  #146·ladinesa opened Feb 10, 2026Collaborator·

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  1

• Refactor VASP pseudopotential parsing to use declarative mapping annotations

  #144·ndaelman-hu opened Feb 4, 2026Collaborator·

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  18

  

• Bump ghcr.io/devcontainers-contrib/features/ruff from 1.1.1 to 2.0.0

  dependenciesdevcontainers_package_manager
  #138·dependabot[bot] opened Jan 19, 2026Bot·

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  1

• Fix global mapping annotation contamination in parsers

  bug
  #137·ndaelman-hu opened Jan 7, 2026Collaborator·

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  15

  

• Update nomad-simulations urls after org migration

  #136·JFRudzinski opened Jan 2, 2026Collaborator·

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  1

• Construct FEATURES.yaml

  documentationenhancement
  #135·ndaelman-hu opened Dec 29, 2025Collaborator·

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  1

  

• remove annotations fixes

  #133·JFRudzinski opened Dec 18, 2025Collaborator·

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  1

• docs: Add parser testing strategy discussion paper

  #132·Bernadette-Mohr opened Dec 16, 2025Collaborator·

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  10

• Mapping guide doc

  documentation
  #131·EBB2675 opened Dec 16, 2025Collaborator·

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  33

  

• Extend electronic split

  #26·ndaelman-hu opened Jul 7, 2025Collaborator·

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  1