All pull requests

Pull requests

• fix(pt): import e3nn lazily so it stays an optional dependency

  Python
  #6036·iProzd opened Sep 21, 2026Member·

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  10

• perf(pt_expt): batch the Hessian-vector products on the graph route

  DocsPython
  #6035·iProzd opened Sep 21, 2026Member·

  ·
  27

• Refuse spin atoms on pair_style deepmd/kk at init_style

  LAMMPS
  #6033·shaneraphel opened Sep 18, 2026·

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  1

  7

• feat(pt-expt): add DPA4C-LR model with non-periodic LES/SOG long-rang…

  DocsPython
  #6031·YuzhiLiu-ai opened Sep 17, 2026Collaborator·

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  20

• ci: cache generated C++ model fixtures

  #6030·njzjz-bot opened Sep 16, 2026Contributor·

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  7

• fix(pt-expt): correct aparam reshape in graph mode

  Python
  #6028·MoseyQAQ opened Sep 15, 2026·

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  6

• fix(pt): fall back to single-rank .pt2 when the optional with-comm artifact export fails

  Python
  #6027·Fillianore opened Sep 15, 2026·

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  5

• ci: cache C++ builds and LAMMPS source

  #6026·njzjz-bot opened Sep 14, 2026Contributor·

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  7

• feat: run Uni-Mol's pretraining objective on a DPA4 backbone

  DocsExamplesPython
  #6025·iProzd opened Sep 14, 2026Member·

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  19

• feat(lammps): support device-side model deviation with Kokkos

  C++CDocsLAMMPSPython
  #6023·wankiwi opened Sep 14, 2026·

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  8

• feat: add the Uni-Mol v1 backbone and its self-supervised pretraining

  DocsExamplesPython
  #6019·iProzd opened Sep 12, 2026Member·

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  62

• fix(lammps): register native-spin host pair style in plugin

  LAMMPS
  #6012·LOGO127 opened Sep 8, 2026Contributor·

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  5

• fix(dpmodel): map DPA4 charge-spin conditions to ragged frames

  Python
  #6008·LOGO127 opened Sep 5, 2026Contributor·

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  1

  1

• fix(dpmodel): handle zero-node DPA4C spin graphs

  Python
  #6007·LOGO127 opened Sep 5, 2026Contributor·

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  1

  1

• feat(pt): add charge density prediction support

  DocsExamplesnew featurePython
  #5999·YuzhiLiu-ai opened Aug 25, 2026Collaborator·

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  120

• feat(data): support extxyz training and validation datasets

  Docsnew featurePython
  #5984·qchempku2017 opened Aug 22, 2026·

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  11

• feat(pt): add group_property training for labels defined over multiple frames

  Docsnew featurePython
  #5982·zirenjin opened Aug 20, 2026Contributor·

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  23

• fix(lammps): expose Kokkos pair style through plugin

  LAMMPSPython
  #5980·njzjz-bot opened Aug 19, 2026Contributor·

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  2

• feat(pt): Add Optimized DPA4 Neo inference path using CuTe

  Docsenhancementnew featurePython
  #5978·atulcthakur opened Aug 17, 2026·

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  72

• docs(skills): add structured DPA4 workflow support

  DocsP2Python
  #5961·SchrodingersCattt opened Aug 7, 2026Contributor·

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  · v3.2.0
  40

• fix(pt_expt): reuse the stored min_nbor_dist and batch the neighbor statistics

  bugenhancementnew featurePython
  #5956·yckbz opened Aug 4, 2026·

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  · v3.2.0
  23

• [pre-commit.ci] pre-commit autoupdate

  #5955·pre-commit-ci[bot] opened Aug 3, 2026Bot·

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  3

• feat(lammps): add compact DeePMD evaluation

  DocsLAMMPSnew feature
  #5943·njzjz opened Jul 31, 2026Member·

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  26

• fix(ops): validate tabulation tensor shapes

  bugCoreOPPython
  #5932·njzjz-bot opened Jul 30, 2026Contributor·

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  1

  9

• fix(infer): normalize parameter shorthand before batching

  bugPython
  #5857·njzjz-bot opened Jul 17, 2026Contributor·

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  1

  24