All pull requests

Pull requests

• Reduce linear-algebra work in the SCC loop

  #1466·g8j39 opened Oct 9, 2026·

  ·
  6

• Speed up overlap, dipole and quadrupole integrals and their gradients

  #1465·g8j39 opened Oct 9, 2026·

  ·
  2

• Speed up the three-body dispersion gradient for molecules

  #1464·g8j39 opened Oct 9, 2026·

  ·
  6

• Bump version to 6.8.0

  #1462·thfroitzheim opened Oct 7, 2026Member·

  ·
  2

• Accelerate SCC for tighter charge convergence

  #1453·foxtran opened Sep 23, 2026Contributor·

  ·
  1

• Fix for constrained optimization - Issue 1445

  #1451·hagenmuenkler opened Sep 18, 2026·

  ·
  2

• Hessian Rot/Trans Projection after Mass-weighting

  #1435·chselz opened Aug 11, 2026Contributor·

  ·
  1

  1

• Stabilize periodic GFN-FF optimization

  #1430·TyBalduf opened Aug 7, 2026Contributor·

  ·

• GPU acceleration for GFN0/1/2 SCF, gradient and AES via a CUDA-C cuSolver/cuBLAS shim

  #1418·Prasanna163 opened Jul 4, 2026·4 tasks done·

  ·
  1

• Fix and modernize the dormant GPU/cuSolver build

  #1416·Prasanna163 opened Jun 23, 2026·

  ·
  1

• gfnff_shake_fix

  #1402·Ehsanam1773 opened Apr 28, 2026·

  ·
  3

• read dot files from geometry file directory

  #1399·chselz opened Apr 15, 2026Contributor·

  ·
  1

• Add support of framework Accelerate for MacOS

  #1371·foxtran opened Dec 14, 2025Contributor·

  ·
  1

  17

• Remove CPCM-X library

  #1325·foxtran opened Jul 2, 2025Contributor·

  ·
  14

• add json output for tblite

  enhancement
  #985·Albkat opened Mar 7, 2024Member·

  ·
  1

  2

• Fix metadynamics switchon

  #803·susilehtola opened Apr 12, 2023Contributor·

  ·
  1

  1