All pull requests

Pull requests

• Only write gfnff_topo when restart is enabled

  #1467·philipturner opened Oct 19, 2026·

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• Reduce linear-algebra work in the SCC loop

  #1466·g8j39 opened Oct 9, 2026·

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  12

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

  #1465·g8j39 opened Oct 9, 2026·

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  5

• Speed up the three-body dispersion gradient for molecules

  #1464·g8j39 opened Oct 9, 2026·

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  12

• Bump version to 6.8.0

  #1462·thfroitzheim opened Oct 7, 2026Member·

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  2

• Accelerate SCC for tighter charge convergence

  #1453·foxtran opened Sep 23, 2026Contributor·

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• Fix for constrained optimization - Issue 1445

  #1451·hagenmuenkler opened Sep 18, 2026·

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  2

• Hessian Rot/Trans Projection after Mass-weighting

  #1435·chselz opened Aug 11, 2026Contributor·

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• Stabilize periodic GFN-FF optimization

  #1430·TyBalduf opened Aug 7, 2026Contributor·

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• 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·

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  1

• Fix and modernize the dormant GPU/cuSolver build

  #1416·Prasanna163 opened Jun 23, 2026·

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• gfnff_shake_fix

  #1402·Ehsanam1773 opened Apr 28, 2026·

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  3

• read dot files from geometry file directory

  #1399·chselz opened Apr 15, 2026Contributor·

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  1

• Add support of framework Accelerate for MacOS

  #1371·foxtran opened Dec 14, 2025Contributor·

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  17

• Remove CPCM-X library

  #1325·foxtran opened Jul 2, 2025Contributor·

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  14

• add json output for tblite

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

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  2

• Fix metadynamics switchon

  #803·susilehtola opened Apr 12, 2023Contributor·

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