All pull requests

Pull requests

• FIX: add CORE_FILL to to remove spurious "solvent bubbles" at pseudopotential nuclei

  #6162·LKFEIYI opened Oct 3, 2026·

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  4

• Extend AO and Bloch Kubo transport with Hall and real-space Chern analysis

  #6157·DCM-Uni-Paderborn opened Oct 2, 2026Contributor·

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• xTB: Preserve native tblite shell order in Mulliken populations

  #6155·DCM-Uni-Paderborn opened Oct 2, 2026Contributor·

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• Fix core-state weighting in RIXS postprocessing

  #6151·Arthur031221 opened Oct 2, 2026Member·

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  1

• Update references in foreword and FAQ

  #6129·aavdyli opened Sep 28, 2026·

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  3

• Motion: Remove dead code and deduplicate convergence reporting

  ⚠️WIP
  #6124·s8ga opened Sep 28, 2026Member·

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  1

• CELL_OPT: Generalize CONSTRAINT to individual cell components

  #6123·s8ga opened Sep 28, 2026Member·

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  4

• Make FFTW3 a hard requirement

  dependencies
  #6119·Growl1234 opened Sep 26, 2026Contributor·

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  2

• static COHSEX approximation in the tensor GW code

  #6116·RitajTyagi opened Sep 26, 2026Contributor·

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  23

• PLUMED: Fix bias energy, virial and restart coupling

  #6106·DCM-Uni-Paderborn opened Sep 24, 2026Contributor·

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  4

• QS: Block Lanczos diagonalization for k-point

  k-point
  #6048·s8ga opened Sep 18, 2026Member·

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  32

  

• Test OpenMPI v6.0.0 RC

  #6040·Growl1234 opened Sep 17, 2026Contributor·

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  3

• Add optional Wannier90 v4 library integration for k-point localization

  dependencies
  #5983·DCM-Uni-Paderborn opened Sep 7, 2026Contributor·

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  50

• Use libwignernj for the angular momentum algebra

  dependenciesdiscussion neededpackit-ci
  #5961·susilehtola opened Sep 4, 2026Contributor·

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  1

  85

• NNP: Add GPU offload for Behler-Parrinello force evaluation

  #5869·DhruvSkyy opened Aug 28, 2026Contributor·

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  6

• FIST: add symmetrix as a torch-free BACKEND for the &MACE potential

  #5739·DhruvSkyy opened Aug 13, 2026Contributor·

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  4