All pull requests

Pull requests

• feat(base): add self-contained Matrix2d storage and math

  #8317·kirk0830 opened Nov 13, 2026Collaborator·

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  8

• refactor(md): unify classical potential ESolvers

  MD & LAMRefactorThe Absolute Zero
  #8314·19hello opened Nov 13, 2026Collaborator·6 tasks done·

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  5

• Use CMake build of NEP_CPU

  Compile & CICD & Docs & Dependencies
  #8311·Growl1234 opened Nov 12, 2026Collaborator·

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  9

• test(dfpt): test for DFPT phonon frequency output

  DFPTTests/Examples
  #8308·Zanthoxylum opened Nov 11, 2026Collaborator·

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  52

• Perf(CUDA): optimize plane-wave GPU calculations

  GPU & DCU & HPCRefactor
  #8306·dyzheng opened Nov 11, 2026Collaborator·

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  35

• Perf: cuda opt for PW base

  GPU & DCU & HPC
  #8305·dyzheng opened Nov 10, 2026Collaborator·6 of 8 tasks·

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• CMake cleanup (step 1)

  Compile & CICD & Docs & Dependencies
  #8304·Growl1234 opened Nov 9, 2026Collaborator·

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  6

• 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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  101

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

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

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  3

• feat(hsolver): add PPCG support for PW diagonalization

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

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  28

• Toolchain: Build libxc with KXC support

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

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  7

• 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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  133

• 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

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

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

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  53

• 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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  31

• [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