All pull requests

Pull requests

• Fix: use consistent AO radial spline values and derivatives

  #8119·aboys-cb opened Oct 10, 2026·7 tasks done·

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• refactor(ofdft): use vectors in KEDF_vW and add TF unit tests

  #8118·zzlinpku opened Oct 10, 2026Collaborator·7 tasks done·

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  1

• fix: restore product-rule factor in LCAO DeltaSpin forces

  #8117·aboys-cb opened Oct 10, 2026·7 tasks done·

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• refactor(deltaspin): split lambda loop diagnostics and add ScState tests

  collinear/non-collinear/SOC/delta-spinRefactor
  #8116·hujieting opened Oct 10, 2026Collaborator·

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• refactor(cell): split unitcell.cpp into index/stats/setup files

  RefactorThe Absolute Zero
  #8115·DanielZhao0432 opened Oct 10, 2026Collaborator·7 tasks done·

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• refactor(parallel_grid): pass KPAR into z_distribution as a parameter

  #8114·MrLi000001 opened Oct 10, 2026Collaborator·

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  1

• refactor(cell): replace raw pointer members with std::vector in Symmetry

  RefactorThe Absolute Zero
  #8113·DanielZhao0432 opened Oct 10, 2026Collaborator·7 tasks done·

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• refactor(deltaspin): encapsulate ScState lambda and Mi

  Refactor
  #8112·hujieting opened Oct 10, 2026Collaborator·

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• Refactor Parallel_Grid::init into serial/parallel subroutines

  #8111·MrLi000001 opened Oct 10, 2026Collaborator·

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  1

• Refactor DeltaSpin PW subspace cache with std::vector

  Refactor
  #8110·hujieting opened Oct 10, 2026Collaborator·

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• refactor(cell): replace new[]/delete[] with std::vector in SepPot

  RefactorThe Absolute Zero
  #8109·DanielZhao0432 opened Oct 10, 2026Collaborator·7 tasks done·

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  5

• fix: prevent integer overflow in Psi offsets

  #8107·arcusbuilds opened Oct 10, 2026·

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  1

  1

• Fix: Output dipole moments in Cartesian coordinates for arbitrary lattices in RT-TDDFT

  #8105·AsTonyshment opened Oct 9, 2026Collaborator·

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  1

• fix(esolver): sort DeePMD MD neighbors by distance

  BugsMachine Learning & AIMD & LAMRefactor
  #8104·19hello opened Oct 9, 2026Collaborator·6 of 7 tasks·

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  1

• Fix numerical instability in D3 reference-weight derivatives

  Refactor
  #8103·Growl1234 opened Oct 9, 2026·

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  1

  11

  

• Fix divergent energies during EXX cell relaxation

  BugsEXX and lr-TDDFTRefactor
  #8099·maki49 opened Oct 9, 2026Collaborator·

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  7

• Feature: support EXX PW (screened hybrid) NSCF

  EXX and lr-TDDFTFeatures Needed
  #8093·Flying-dragon-boxing opened Oct 7, 2026Collaborator·

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• [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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  13

• Fix #6286: avoid redundant libxc init_func calls in per-point evaluation paths

  BugsRefactorThe Absolute Zero
  #8082·mohanchen opened Oct 6, 2026Collaborator·

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  1

  16

• Fix #8078: Refactor: remove the UnitCell Statistics layer and flattening reference members

  RefactorThe Absolute Zero
  #8080·mohanchen opened Oct 6, 2026Collaborator·

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  1

  16

• Fix 8084: DFT+U refactor step 12

  DFT+URefactor
  #8077·mohanchen opened Oct 5, 2026Collaborator·7 tasks·

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  1

• Feature: point-counter-charge correction

  Features NeededInput&OutputRefactorTests/Examples
  #8075·LKFEIYI opened Oct 4, 2026·

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  11

• Feature: LR-TDDFT analytical forces (gradients) by Z-vector method and excited-state geometry relaxation

  EXX and lr-TDDFTFeatures Needed
  #8069·maki49 opened Oct 2, 2026Collaborator·

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  67

• Fix part of 6608: Make IO output self-describing: running-log messages, cube data_desc, and ofs_running parameterization

  Input&OutputInterfacesMachine Learning & AIRefactorThe Absolute Zero
  #8068·mohanchen opened Oct 2, 2026Collaborator·

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  1

  38

• feat(librpa): add reader-v1 producer exports

  Features Needed
  #8053·AroundPeking opened Sep 30, 2026·

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  27