All pull requests

Pull requests

• Unify ionic-step header keyword, cube channel suffixes, and Vxc(R) sparse output filename in IO outputs

  Input&OutputRefactorSolve before 3.11The Absolute Zero
  #8293·mohanchen opened Nov 5, 2026Collaborator·

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• Refactor domain decomposition into focused source files

  #8292·19hello opened Nov 5, 2026Collaborator·7 tasks done·

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  2

• refactor(base): replace Parallel_2D with BlockCyclicDistributionInformation

  #8291·kirk0830 opened Nov 5, 2026Collaborator·

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  11

• Write DFT+U occupation eigenvalues to occ_mat.txt

  DFT+URefactor
  #8289·lanshuyue opened Nov 4, 2026Collaborator·

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  5

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

  BugsRefactor
  #8277·ieiue opened Nov 3, 2026Collaborator·

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  1

  5

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

  Compile & CICD & Docs & DependenciesRefactorStandards
  #8276·Growl1234 opened Nov 3, 2026Collaborator·

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  3

• Governance: require Autotest cases for integration tests

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

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• test(ofdft): stabilize the fast Al TDOFDFT regression

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

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  1

• feat(hsolver): add focused PPCG solver support

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

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  24

• 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

• 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

• 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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• 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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  129

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

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

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  17

• 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

• feat(xc): add libvdwxc-backed rVV10 nonlocal XC

  Feature Discussed
  #8140·CleverPhysician opened Oct 13, 2026·

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  34

• Fix invalid integration comparisons and reference-generation failures

  BugsRefactorTests/Examples
  #8138·cheerly-pku opened Oct 13, 2026·4 tasks done·

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  7

• Add constant-potential electron control to the i-PI socket driver

  Feature DiscussedRefactor
  #8136·zhangchenyu-USTC opened Oct 13, 2026·7 tasks done·

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  25

• [Feat] Add CLI variable injection (-p/--parameter) and custom INPUT path (-in/--input) (PART I)

  Compile & CICD & Docs & Dependencies
  #8089·ZhouXY-PKU opened Oct 7, 2026Collaborator·7 tasks done·

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  27