All pull requests

Pull requests

• Fix thermal conductivity reference generation startup

  #972·joehart2001 opened Oct 26, 2026Collaborator·4 of 5 tasks·

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  1

  

• Add clearer pytest dependency hints

  #970·joehart2001 opened Oct 25, 2026Collaborator·4 of 5 tasks·

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  1

• Bump virtualenv from 21.14.12 to 21.14.13

  dependenciespython:uv
  #969·dependabot[bot] opened Oct 24, 2026Bot·

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  1

• [WIP] Add cumulenes physicality benchmark

  #968·karellat opened Oct 23, 2026·5 of 12 tasks·

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  1

  6

• Add MOF adsorption enthalpy benchmark

  #966·tjaffrel opened Oct 23, 2026·10 of 12 tasks·

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  1

  1

• Include labelled hover data in plot CSV downloads

  enhancement
  #964·joehart2001 opened Oct 22, 2026Collaborator·4 of 5 tasks·

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  4

  

• Add coupled cluster atomization energy benchmark.

  new benchmark
  #956·Wei-Dacong opened Oct 20, 2026·10 tasks done·

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  1

  52

• added permuttion symmetry and parity symmetry benchmarks

  new benchmark
  #953·kecsapo opened Oct 16, 2026·10 tasks done·

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  1

  28

• Add global all weights dropdown

  enhancement
  #951·joehart2001 opened Oct 15, 2026Collaborator·4 of 5 tasks·

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  4

• Draft: Add uncertainties for MD simulation observables

  enhancement
  #949·fjclark opened Oct 15, 2026Contributor·5 tasks done·

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  1

  7

• Add bibtex citations

  documentation
  #945·joehart2001 opened Oct 14, 2026Collaborator·4 of 5 tasks·

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  7

• [Proof of concept] Draft:Feat/optimized inference benchmarks

  new benchmark
  #944·elindgren opened Oct 14, 2026Contributor·1 of 8 tasks·

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  15

• Add support for selecting specific tests within categories in weight presets

  enhancement
  #943·JMorado opened Oct 14, 2026·5 tasks done·

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  1

  3

• Self-Diffusion in Liquid Metals

  new benchmark
  #938·pl-fuchs opened Oct 14, 2026·10 of 12 tasks·

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  20

• Add Al3Ti polymorph benchmark

  new benchmark
  #937·ian-stoermer opened Oct 14, 2026·10 tasks done·

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  1

  9

• Add search

  enhancement
  #935·sofiia-chorna opened Oct 14, 2026Contributor·5 tasks done·

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  1

  6

• Add MAD-BENCH

  new benchmark
  #934·sofiia-chorna opened Oct 14, 2026Contributor·8 of 10 tasks·

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  1

• Cite models, add repo etc in docs

  documentation
  #933·joehart2001 opened Oct 13, 2026Collaborator·4 tasks done·

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  17

• Add Alexandria convex-hull benchmark (PBE binaries)

  new benchmark
  #929·gmrigna opened Oct 13, 2026·10 tasks done·

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  1

  5

• Add brittle crack benchmark (new Fracture category): Si lattice-trapping S-curves vs PBE

  new benchmark
  #925·jameskermode opened Oct 13, 2026·9 of 10 tasks·

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  31

• Add Sellers et al. torsion scan benchmark

  new benchmark
  #924·JMorado opened Oct 13, 2026·10 tasks done·

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  1

  11

• Add AceFF-2.0 model

  new model
  #912·JMorado opened Oct 13, 2026·8 tasks done·

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  16

• Performance: cache diatomics previews

  enhancement
  #909·joehart2001 opened Oct 13, 2026Collaborator·4 of 5 tasks·

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  10

• Performance: skip unchanged settings in summary table

  enhancement
  #906·joehart2001 opened Oct 13, 2026Collaborator·5 tasks done·

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  4

• Add ACWF equation-of-state benchmark (PBE, Z = 1–96)

  new benchmark
  #901·gmrigna opened Oct 12, 2026·10 tasks done·

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  5