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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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Commits on Apr 16, 2025

• docs: update README.md (#1263)

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  Ikko Eltociear Ashimine

  authored
  c59ca03

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Commits on Apr 15, 2025

• avoid infinite loops by some exits on fail-checks and not expecting gradients for atoms (#1268)

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  marcelmbn

  authored
  4e212cd

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Commits on Apr 11, 2025

• Update stale_label.yml (#1260)

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  Albkat

  authored
  468c720

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Commits on Apr 7, 2025

• Proper length for lhs (#1255)

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  foxtran

  authored
  f02873e

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• Speed-up hot path of GFN2 geometry optimization (#1178)

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  foxtran

  and

  Igor S. Gerasimov

  authored
  857ddd0

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Commits on Mar 29, 2025

• Licen -> License (#1244)

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  foxtran

  authored
  04ad2f8

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Commits on Mar 28, 2025

• Add Intel LLVM 2025.1 compiler (#1243)

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  foxtran

  authored
  9236564

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• increase maximum number of arguments (#1242)

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  marcelmbn

  authored
  0511629

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Commits on Mar 27, 2025

• Fix reduced mass calculation (#1237)

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  marcelmbn

  authored
  a91c8ac

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• Fix SIGFPE in sasa (#1231)

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  foxtran

  authored
  e65f1a7

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Commits on Mar 26, 2025

• fix IR/Raman intensity output (#1236)

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  marcelmbn

  authored
  f9ec00a

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Commits on Mar 25, 2025

• Remove unused gammas (#1232)

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  foxtran

  authored
  1aaee2f

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• Init some variables in relaxation engine (#1234)

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  foxtran

  authored
  0ceba53

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• minor formattings; modified unpaired electron assignment (#1229)

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  marcelmbn

  authored
  75a5f46

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• introduce terminate statement for inconsistent uhf/no electron statement (#1235)

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  marcelmbn

  authored
  fc10da8

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Commits on Mar 20, 2025

• Use user-provided nb list to update nbm and nbf in GFN-FF (#1218)

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  rasmusslothlundkvist

  and

  thfroitzheim

  authored
  41059b4

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• Fix for #1185 (#1219)

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  lukaswittmann

  authored
  abcf8e0

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• Fix the dependencies on their newest version for meson and cmake (#1215)

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  thfroitzheim

  authored
  4e35257

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Commits on Mar 19, 2025

• Add explanation for translation entropy constants (#1077)

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  3 peopleauthored
  8165e41

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Commits on Mar 18, 2025

• Sanitize unit test and increase # significant digits PC gradients (#721)

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  pultar

  and

  thfroitzheim

  authored
  2d69d7f

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