All pull requests

Pull requests

• Vc analysis

  #864·Marcello-Sega opened Sep 22, 2026Collaborator·

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  1

  1

• Accelerate split vacancy relaxations with optimised PreconLBFGS (rather than GOQN)

  #863·kavanase opened Sep 19, 2026·

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  1

• Add option to update analysis results

  enhancement
  #861·ElliottKasoar opened Sep 17, 2026Collaborator·

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  1

• Correct CRBH20 reference level of theory to PBE+D3

  #858·Quantumplations opened Sep 16, 2026Contributor·

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  1

  1

• add dpa3 and 4 models and model download

  new model
  #856·joehart2001 opened Sep 15, 2026Collaborator·

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  5

• Add carbon benchmarking from GAP-20 paper (Part 1)

  new benchmark
  #855·patrickwrowe opened Sep 14, 2026·

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  8

• Add elemental cohesive energy benchmark

  new benchmark
  #854·Quantumplations opened Sep 14, 2026Contributor·

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  1

• feat: add NVE energy conservation benchmark

  externalnew benchmark
  #852·lwalew opened Sep 11, 2026Contributor·

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  1

• Add rotational symmetry physicality benchmark

  new benchmark
  #847·ellalbolland opened Sep 10, 2026Contributor·

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  1

  8

• Add test citations and credits to app

  documentation
  #842·joehart2001 opened Sep 7, 2026Collaborator·

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  1

• Add translational symmetry benchmark

  new benchmark
  #831·ellalbolland opened Aug 25, 2026Contributor·

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  1

  4

• Add YBCO lattice-parameters-vs-oxygen benchmark

  new benchmark
  #827·nicdieugenio opened Aug 20, 2026·

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  4

• Add ybco defect benchmark

  new benchmark
  #825·nicdieugenio opened Aug 20, 2026·

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  3

• Show Periodic Table for Oxygen Adsorption Benchmark

  enhancement
  #824·ThomasWarford opened Aug 19, 2026Contributor·

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  1

• Frontend part 2: cards, collapsible benchmarks and callback fixes (stacked on #820)

  enhancement
  #821·DhruvSkyy opened Aug 19, 2026·

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• Frontend part 1: theming, settings and responsive shell

  enhancement
  #820·DhruvSkyy opened Aug 19, 2026·

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  19

• Add MD benchmark: aluminosilicates densities

  new benchmark
  #819·matildebenassi opened Aug 18, 2026·

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  5

• Orb alchemi d3 option

  enhancement
  #817·joehart2001 opened Aug 15, 2026Collaborator·

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  1

• Plot controls

  enhancement
  #816·joehart2001 opened Aug 14, 2026Collaborator·

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  1

  2

• Precision tests

  testing
  #813·joehart2001 opened Aug 13, 2026Collaborator·

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• Allow hover on tooltips

  enhancement
  #812·joehart2001 opened Aug 12, 2026Collaborator·

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• Speed markers

  documentationenhancement
  #793·joehart2001 opened Aug 4, 2026Collaborator·

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  31

• Fix silent float32 precision truncation in MatterSim graph construction

  bug
  #788·ellalbolland opened Aug 3, 2026Contributor·

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  1

  5

• Add battery electrolyte densities benchmark

  new benchmark
  #778·KMNitesh05 opened Jul 31, 2026·

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  2

• Parallelisation

  enhancement
  #749·arnon-1 opened Jul 26, 2026Contributor·

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