All pull requests

Pull requests

• Fix PW hybrid ACE with uneven k-point pools

  #8070·Flying-dragon-boxing opened Oct 2, 2026Collaborator·2 tasks done·

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• 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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• Fix part of 6608: (TB2J) restore Fermi energy in H(R) CSR header and running log

  Input&OutputRefactorThe Absolute Zero
  #8068·mohanchen opened Oct 2, 2026Collaborator·7 tasks·

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• Fix #6546: Output relaxation information in running log

  GeometryRelaxationInput&OutputRefactorThe Absolute Zero
  #8067·mohanchen opened Oct 2, 2026Collaborator·7 tasks·

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• style: replace #pragma once with traditional include guards in headers

  RefactorThe Absolute Zero
  #8066·mohanchen opened Oct 2, 2026Collaborator·

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• Fix #7426: PW EXX energy/stress k-weight pairing

  EXX and lr-TDDFTRefactor
  #8065·mohanchen opened Oct 2, 2026Collaborator·7 tasks·

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• Try to Fix #7794: diagnose: preserve failure evidence for ASE plugin CI

  BugsRefactor
  #8064·mohanchen opened Oct 2, 2026Collaborator·7 tasks·

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• Fix#7687 refactor: remove dead EXX_DEV code and out_mat_dh_exx input

  EXX and lr-TDDFTRefactorThe Absolute Zero
  #8063·mohanchen opened Oct 2, 2026Collaborator·7 tasks·

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• Fix #8051: update round-trip parsing, missing-property handling, and final-frame consistency

  BugsInput&OutputRefactor
  #8061·mohanchen opened Oct 2, 2026Collaborator·7 tasks·

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• Fix #8010: Plane-wave basis header dependencies

  Refactor
  #8060·mohanchen opened Oct 2, 2026Collaborator·

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• Revert "Docs(RTD): fix epub/pdf build gap between PR and post-merge builds"

  Compile & CICD & Docs & Dependencies
  #8059·Growl1234 opened Oct 1, 2026·

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• Feature: PLUMED enhanced sampling support for MD (source_md/module_plumed)

  Features NeededMD & LAM
  #8057·MarkYoungIV opened Oct 1, 2026·7 tasks done·

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

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

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• Feature: point-counter-charge correction and self-consistent continuum solvation model (SCCS)

  Features NeededRefactor
  #8052·LKFEIYI opened Sep 29, 2026·

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• Feat: add PPCG solver for PW diagonalization (reopened)

  DiagoFeatures Needed
  #8042·cheerly-pku opened Sep 28, 2026·

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• Add native periodic SCC-DFTB2/DFTB3 support

  Feature Discussed
  #8035·liu-687 opened Sep 26, 2026·6 tasks done·

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• Docs: Generate input reference in CI

  Compile & CICD & Docs & DependenciesUseful Information
  #7976·Growl1234 opened Sep 16, 2026·

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