All pull requests

Pull requests

• Add hardware-aware LAMMPS preflight benchmarks

  cla signedenhancementminor
  #2222·leifjacobson opened Oct 2, 2026Contributor·

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  11

• Fix/broken doc links

  cla signeddocumentationenhancementminor
  #2221·leifjacobson opened Oct 2, 2026Contributor·

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  17

• 2/2 Fix EdgeDegreeEmbedding keeping a node copy per checkpoint chunk

  bugcla signedpatch
  #2219·rssrwn opened Oct 1, 2026·2/2·

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• T252171871 - Document ASE molecular dynamics workflows

  cla signeddocumentationenhancementminor
  #2218·leifjacobson opened Oct 1, 2026Contributor·

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  40

• css updates to the docs

  cla signeddocumentationpatch
  #2216·zulissimeta opened Oct 1, 2026Contributor·

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• pip: bump jupyter-book from 2.1.6 to 2.1.7

  cla signeddependenciespatchpython
  #2214·dependabot[bot] opened Sep 30, 2026Bot·

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  1

  

• pip: bump pymatgen from v2026.5.4 to 2026.9.24

  cla signeddependenciespython
  #2213·dependabot[bot] opened Sep 30, 2026Bot·

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  1

  

• Avoid recomputing the model on every property read in FormationEnergyCalculator

  cla signedenhancementpatch
  #2212·u7k4rs6 opened Sep 30, 2026·

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  1

• 1/2 Add unit tests for UMA nn layers: EdgeDegreeEmbedding, MOLE, normalization, activations

  cla signedno-optest
  #2211·rssrwn opened Sep 29, 2026·1/2·

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• [perf] UMA-S conserving training on 8x B200: 152.2 ms to 144.6 ms per step, from the host synchronizations in the loss

  cla signed
  #2203·TarzanZhao opened Sep 18, 2026·

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  1

• pip: bump scikit-learn from 1.9.0 to 1.9.1

  cla signeddependenciespatchpython
  #2200·dependabot[bot] opened Sep 16, 2026Bot·

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  1

  

• [perf] UMA-S conserving training on 8x B200: 151.2 ms to 127.9 ms per step, mostly from host synchronizations in the loss

  cla signed
  #2193·TarzanZhao opened Sep 10, 2026·

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  4

• pip: bump numpy from 2.4.6 to 2.5.3

  cla signeddependenciesminorpython
  #2191·dependabot[bot] opened Sep 9, 2026Bot·

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  1

  

• pip: bump huggingface-hub from 1.29.0 to 1.30.0

  cla signeddependenciesminorpython
  #2190·dependabot[bot] opened Sep 9, 2026Bot·

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  2

  

• Add umas_flash execution mode: fused Triton backbone for UMA inference

  cla signedenhancementminor
  #2185·ArcelliEmanuele opened Sep 2, 2026·

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  1

• allscaip: fix radius-graph dtype mismatches under float64 inference

  cla signedstale
  #2184·OwenPriceSkelly opened Sep 1, 2026·

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  4

• Add support to Intel GPUs on Aurora

  cla signedenhancementminor
  #2182·abagusetty opened Aug 27, 2026·

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  3

• pip: update protobuf requirement from <7 to <8

  cla signeddependenciespython
  #2179·dependabot[bot] opened Aug 26, 2026Bot·

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  1

  

• Fix multi-node Ray GPU placement and launcher configuration

  bugcla signedpatchstale
  #2177·rayg1234 opened Aug 24, 2026Contributor·

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  6

• Generate and persist UMA model IDs

  bugcla signedpatchstale
  #2163·lbluque opened Aug 13, 2026Contributor·

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  5

• Enable compiler-managed CUDA graphs for UMA inference

  cla signedenhancementminorstale
  #2161·mlazos opened Aug 13, 2026Contributor·

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  1

• pip: bump nvalchemi-toolkit-ops from 0.4.0 to 0.4.1

  cla signeddependenciespatchpython
  #2156·dependabot[bot] opened Aug 12, 2026Bot·

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  2

  

• Detach conservative inference energy outputs

  bugcla signedpatchstale
  #2136·wtfPrethiv opened Aug 5, 2026·

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  1

  7

• Fix left-handed cells for nvalchemi neighbor list

  bugcla signedminor
  #2134·frostedoyster opened Aug 4, 2026Contributor·

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  2

• Preserve radius-graph connectivity under neighbour truncation

  cla signed
  #2118·teerthsharma opened Jul 29, 2026·

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  3