All pull requests

Pull requests

• perf(lcao): accelerate RI preparation and Libxc evaluation

  #8193·Stardust0831 opened Oct 20, 2026Collaborator·4 tasks done·

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• feat(input): validate integer choices from shared parameter metadata

  #8192·Stardust0831 opened Oct 20, 2026Collaborator·

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• Precommit: Prettify source_main and source_psi

  RefactorThe Absolute Zero
  #8191·Growl1234 opened Oct 20, 2026Collaborator·7 tasks·

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• Precommit: Prettify source_md

  RefactorThe Absolute Zero
  #8190·Growl1234 opened Oct 20, 2026Collaborator·7 tasks·

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• Precommit: Prettify source_esolver

  RefactorThe Absolute Zero
  #8189·Growl1234 opened Oct 20, 2026Collaborator·7 tasks·

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• Precommit: Prettify CMake files (Part III)

  Compile & CICD & Docs & DependenciesThe Absolute Zero
  #8188·Growl1234 opened Oct 20, 2026Collaborator·7 tasks·

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• Precommit: Prettify CMake files (Part II)

  Compile & CICD & Docs & DependenciesThe Absolute Zero
  #8187·Growl1234 opened Oct 20, 2026Collaborator·7 tasks·

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• fix(input): reject mem_saver resets in SCF and relaxation

  Input&Output
  #8186·Stardust0831 opened Oct 20, 2026Collaborator·

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• fix(input): preserve explicit magnetic mixing parameters

  Input&Output
  #8185·Stardust0831 opened Oct 20, 2026Collaborator·

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• Fix(gint): remove extra conjugation in noncollinear Hamiltonian assembly

  #8183·zjdai opened Oct 20, 2026·7 tasks done·

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  1

• feat(dfpt): acoustic sum rule enforcement (dfpt_asr = no | simple | crystal)

  DFPTRefactor
  #8182·Zanthoxylum opened Oct 19, 2026Collaborator·

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  7

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

  #8176·AroundPeking opened Oct 19, 2026·

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  20

• refactor(ase): consume external abacuslite plugin

  Compile & CICD & Docs & DependenciesInterfacesTests/Examples
  #8175·QuantumMisaka opened Oct 18, 2026Collaborator·8 tasks done·

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  1

  13

• fix(rt): correct hybrid gauge input density for RI exchange

  Refactorrt-TDDFT
  #8170·memii-x opened Oct 18, 2026·5 tasks done·

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  5

• 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·7 tasks done·

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• 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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  1

• Feature: periodic self-consistent continuum solvation (SCCS) Step1: SCCS basic function

  Feature DiscussedRefactorTests/Examples
  #8162·LKFEIYI opened Oct 17, 2026·7 tasks done·

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  30

• CMake: Prepare test scripts and data at configure time

  Compile & CICD & Docs & DependenciesTests/Examples
  #8161·Growl1234 opened Oct 16, 2026Collaborator·

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  1

• feat(md): add thermodynamic output frequency

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

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  9

• Unify output directory structure with out_app_flag=2

  Input&OutputRefactor
  #8159·mohanchen opened Oct 16, 2026Collaborator·

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  10

• docs(governance): allow module-level AGENTS.md under source/

  Standards
  #8148·mohanchen opened Oct 15, 2026Collaborator·7 tasks·

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  6

• Fix: validate dav_subspace correction directions before normalization

  DiagoRefactor
  #8142·Critsium-xy opened Oct 14, 2026Collaborator·5 tasks done·

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  3

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

  #8140·CleverPhysician opened Oct 13, 2026·6 tasks done·

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  16

• Fix invalid integration comparisons and reference-generation failures

  BugsRefactorTests/Examples
  #8138·cheerly-pku opened Oct 13, 2026·7 tasks done·

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  5

• 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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  11