All pull requests

Pull requests

• refactor(ao): replace Parallel_2D inheritance with composition

  #8282·kirk0830 opened Nov 3, 2026Collaborator·

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  3

• perf(lcao): batch full RI radial tables on CPU

  #8279·Stardust0831 opened Nov 3, 2026Collaborator·7 tasks done·

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  2

• FIX (md): support Angstrom and atomic-unit STRU coordinates

  #8277·ieiue opened Nov 3, 2026Collaborator·

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  1

  2

• Precommit (bash): Enable space-redirects in shfmt

  #8276·Growl1234 opened Nov 3, 2026Collaborator·

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  3

• Governance: require Autotest cases for integration tests

  #8274·Critsium-xy opened Nov 3, 2026Collaborator·7 tasks done·

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• test(ofdft): validate the Al trajectory with a smaller timestep

  #8273·zzlinpku opened Nov 3, 2026Collaborator·3 tasks done·

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  1

• refactor(dfpt): replace the shared fixture base class with a free-function test tool

  DFPTRefactorTests/Examples
  #8270·Zanthoxylum opened Nov 3, 2026Collaborator·

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  3

• feat(pw): expose the serial basis assembly as PW_Basis::init_serial

  DFPTRefactorTests/Examples
  #8268·Zanthoxylum opened Nov 2, 2026Collaborator·

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  4

• feat(hsolver): add focused PPCG solver support

  #8264·cheerly-pku opened Nov 2, 2026·

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  8

• Fix: allow DSP builds without C_PACK by falling back to the configured LAPACK provider

  BugsCompile & CICD & Docs & DependenciesGPU & DCU & HPC
  #8258·DanielZhao0432 opened Nov 2, 2026Collaborator·7 tasks done·

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  1

  7

• Fix LR optical spin weights, binary density input, and CSR header parsing

  EXX/lr-TDDFT/RPA/BSE/GWRefactor
  #8253·maki49 opened Nov 1, 2026Collaborator·

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  47

• Feature: periodic self-consistent continuum solvation (SCCS) last step: solvent-aware cavity

  #8252·LKFEIYI opened Nov 1, 2026·

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  19

• Governance: block unit tests outside a flat unittests/ directory and sources there without a test_ prefix

  Standards
  #8245·Critsium-xy opened Oct 30, 2026Collaborator·7 tasks done·

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  3

• Unify DFT+U occupation-matrix output across PW and LCAO

  DFT+URefactor
  #8242·lanshuyue opened Oct 30, 2026Collaborator·

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  16

• Reduce repeated onsite projector setup and cover mixed orbital meshes

  #8239·lanshuyue opened Oct 29, 2026Collaborator·7 tasks done·

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  9

• feat: add CPU SNAP potential support

  Features NeededMachine Learning & AIMD & LAM
  #8235·19hello opened Oct 29, 2026Collaborator·3 tasks done·

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  74

• Fix silent skip of single-precision PW onsite corrections

  Bugs
  #8231·lanshuyue opened Oct 28, 2026Collaborator·5 tasks done·

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  9

• Toolchain: Build libxc with KXC support

  Compile & CICD & Docs & Dependencies
  #8218·Growl1234 opened Oct 25, 2026Collaborator·

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  7

• Fix GPU single-precision DAV convergence, stress accuracy and meta-GGA XC contributions

  BugsGPU & DCU & HPCPerformance
  #8204·dyzheng opened Oct 23, 2026Collaborator·

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  22

• feat(librpa): strict 2D/3D Coulomb kernels and 2D reader-v1 producer outputs

  Features NeededRefactor
  #8176·AroundPeking opened Oct 19, 2026·

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  122

• fix(rt): correct hybrid gauge RI input and periodic-image phases

  Refactorrt-TDDFT
  #8170·memii-x opened Oct 18, 2026·

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  9

• feat(lcao): add optional LibRI GPU contractions through DDLA

  Compile & CICD & Docs & DependenciesEXX/lr-TDDFT/RPA/BSE/GWGPU & DCU & HPCInput&Output
  #8169·Stardust0831 opened Oct 18, 2026Collaborator·3 tasks·

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  13

• CI: skip build/test workflows on docs-only pull requests

  Compile & CICD & Docs & DependenciesStandardsTests/Examples
  #8167·mohanchen opened Oct 17, 2026Collaborator·7 tasks·

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  2

• feat(md): add thermodynamic output frequency

  Input&OutputMD & LAM
  #8160·19hello opened Oct 16, 2026Collaborator·7 tasks·

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  13

• Feature: rework out_app_flag as a three-mode output controller with unified output directories, append semantics, and provenance headers

  Input&OutputRefactorSolve before 3.11
  #8159·mohanchen opened Oct 16, 2026Collaborator·

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  119