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Commits on Dec 15, 2025

• Fix OpenMP memory leak and segfault in fragment Hessian diagonalization (#1366)

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  DanielWicz

  and

  thfroitzheim

  authored
  6d44803

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• fix issue 889 (#1369)

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  chselz

  and

  Christian Selzer

  authored
  cb1d525

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• Implement parallelization for hydrogen bond list setup in gfnff_hbset and gfnff_hbset0 (#1362)

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  foxtran

  authored
  f79eac8

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Commits on Dec 10, 2025

• extend --uhf keyword (#1368)

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  chselz

  and

  Christian Selzer

  authored
  c3524d8

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Commits on Dec 3, 2025

• fix issue 1280 (#1364)

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  chselz

  and

  Christian Selzer

  authored
  08cc694

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• Add static windows compile to workflow and continuous delivery (#1354)

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  thfroitzheim

  authored
  2b20290

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Commits on Nov 27, 2025

• Update `batmgfnff_eg` subroutine (#1363)

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  foxtran

  authored
  b8197ce

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Commits on Nov 23, 2025

• Fix OpenMP thread memory leaks in aespot, coulomb, disp, and hamiltonian (#1360)

  DanielWicz

  authored
  6901ac0

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• Fix warning in Format string (#1361)

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  foxtran

  authored
  85f4841

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Commits on Nov 21, 2025

• write current iter in xtbopt.log commentline (#1358)

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  chselz

  and

  Christian Selzer

  authored
  9d919f7

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Commits on Nov 16, 2025

• Fix 1352 (#1357)

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  foxtran

  authored
  a57fabb

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Commits on Nov 11, 2025

• fix printout of dipro (#1356)

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  chselz

  and

  Christian Selzer

  authored
  d05a470

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Commits on Nov 10, 2025

• Reduce OpenMP stack usage for GFN2 optimizations (#1350)

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  foxtran

  authored
  b9976c7

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• docs: add --cycles to man page (#1348)

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  nmaeder

  authored
  37f2bd1

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Commits on Nov 7, 2025

• Bump mctc-lib to v0.5.0 (#1344)

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  foxtran

  authored
  902b313

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• Fix CI (#1351)

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  foxtran

  authored
  fb4c3b5

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Commits on Aug 1, 2025

• Use dummy logical variable (#1331)

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  foxtran

  authored
  7618f60

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Commits on Jul 30, 2025

• Write output JSON after frequency analysis (#1316)

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  AlbertoBoldrini

  and

  thfroitzheim

  authored
  795d87d

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• electronic temperature now also set via command line for tblite (#1327)

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  gorges97

  and

  thfroitzheim

  authored
  32860fd

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• Update build system (#1324)

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  foxtran

  authored
  0e38454

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Commits on Jun 11, 2025

• Exclude to-self bond in 3B-bond correction list b3list (#1289)

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  Thomas3R

  and

  thfroitzheim

  authored
  d3f212b

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• ORCA executable check vs gnome screen reader using SCF keyword in binary (#1309)

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  lmseidler

  authored
  d1f890c

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Commits on Jun 8, 2025

• Update `deriv_atm_triple` subroutine (#1298)

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  foxtran

  and

  thfroitzheim

  authored
  dabf307

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• Avoid some heavy instructions in xtb/hamiltonian (#1299)

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  foxtran

  and

  thfroitzheim

  authored
  90980d6

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Commits on Jun 6, 2025

• Avoid meson 1.8.1 (#1300)

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  foxtran

  authored
  c769116

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Commits on May 21, 2025

• Avoid spread intrinsic (#1281)

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  foxtran

  authored
  fe1c8ce

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Commits on May 18, 2025

• Catch ff case (#1287)

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  foxtran

  authored
  293469d

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Commits on May 16, 2025

• Fix ebond charge scaling for large negative factors qafac (#1288)

  Thomas3R

  authored
  efe263f

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Commits on May 14, 2025

• Microoptimizations of scc_core (#1248)

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  foxtran

  authored
  7fc982a

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• Speed-up gradient evaluation (#1253)

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  foxtran

  authored
  1714398

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Commits on May 13, 2025

• Small speed-up for non-PBC case (~30-300 ms per each geom.iter) (#1272)

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  foxtran

  authored
  97a9d25

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• Fix GCC-15 build (#1282)

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  foxtran

  authored
  e55e6e0

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Commits on May 12, 2025

• Fix commas in optimizer (#1278)

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  foxtran

  authored
  0928865

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Commits on May 7, 2025

• Initialize default variable for avoiding extra comma in json (#1275)

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  foxtran

  authored
  8e4f8d2

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• Avoid meson 1.8.0 (#1276)

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  foxtran

  authored
  8720171

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