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Commits on Aug 12, 2024

• More comprehensive optimiser convergence checks (duartegroup#351)

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  shoubhikraj

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  d4ba0a4

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Commits on Jul 20, 2024

• Improve DIC to Cartesian transformation (duartegroup#349)

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  shoubhikraj

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  8be1e8a

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• Add combination of bonds primitive and trust radius optimiser (duartegroup#345)

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  shoubhikraj

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  eb3d475

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Commits on Jul 17, 2024

• fix compatibility with numpy v2.0 (duartegroup#348)

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  t-young31

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  76398fc

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Commits on Jul 3, 2024

• Improved CRFO and PRFO optimiser (duartegroup#344)

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  shoubhikraj

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  e9cebd6

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Commits on Jun 2, 2024

• DHS variable step size (duartegroup#342)

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  shoubhikraj

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  c3359f5

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Commits on May 17, 2024

• DHS improvements (duartegroup#338)

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  shoubhikraj

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  598b2dc

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Commits on May 6, 2024

• Refactor Hessian update (duartegroup#337)

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  shoubhikraj

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Commits on Apr 24, 2024

• Allow saving coordinate trajectory on disk (duartegroup#329)

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  shoubhikraj

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  2b3e772

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Commits on Apr 22, 2024

• Fix error in "atoms_to_xyz_file()" in "input_output.py" (duartegroup#332)

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  SijieFu

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  0076016

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Commits on Apr 19, 2024

• fix no solvent in QRC (duartegroup#334)

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  t-young31

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Commits on Mar 9, 2024

• Improve string parsing in reaction.delta method (duartegroup#325)

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  NilsHeunemann

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  t-young31

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Commits on Feb 26, 2024

• Allow configurable ORCA output extensions (duartegroup#323)

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  t-young31

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  ea815e7

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Commits on Feb 20, 2024

• Speedup package import time (duartegroup#319)

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  danielhollas

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  7bf8214

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Commits on Jan 4, 2024

• More comprehensive primitive generation (duartegroup#314)

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  shoubhikraj

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  05b2d98

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Commits on Dec 6, 2023

• Automatic differentiation for primitives (duartegroup#311)

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  shoubhikraj

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  3199ba5

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Commits on Oct 29, 2023

• Faster IDPP (duartegroup#302)

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  shoubhikraj

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  dafe17f

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Commits on Oct 17, 2023

• Temp as value (duartegroup#306)

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  t-young31

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  eab64b4

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Commits on Oct 9, 2023

• Reload charge etc from file (duartegroup#305)

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  t-young31

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Commits on Oct 2, 2023

• Refactor primitive coordinates and optimisers (duartegroup#303)

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  shoubhikraj

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  t-young31

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  d29a528

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Commits on Sep 23, 2023

• Implement i-EIP method (duartegroup#299)

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  shoubhikraj

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  db7b03d

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Commits on Sep 5, 2023

• Fix DHSGS large step size bug (duartegroup#297)

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  shoubhikraj

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  dfa8762

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Commits on Aug 20, 2023

• Minenkov thermochem (duartegroup#292)

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  t-young31

  authored
  e0870aa

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Commits on Aug 13, 2023

• Fix G16 hessian extraction (duartegroup#288)

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  t-young31

  authored
  86a8109

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Commits on Jul 9, 2023

• DHS code improvements (duartegroup#280)

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  shoubhikraj

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  0c432e7

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Commits on Jul 3, 2023

• Type checking (duartegroup#277)

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  t-young31

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  shoubhikraj

  authored
  f9fb7a0

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Commits on Jun 5, 2023

• Implement DHS and DHS-GS methods (duartegroup#272)

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  shoubhikraj

  authored
  c8aa7e0

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Commits on Jun 1, 2023

• Fix QChem not using max_core (duartegroup#275)

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  t-young31

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Commits on May 24, 2023

• Raise exception if prune returns no conformers (duartegroup#271)

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  t-young31

  authored
  9ac4fd5

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Commits on Apr 14, 2023

• Add exception for NEB init with <2 images (duartegroup#270)

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  t-young31

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  6210a14

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Commits on Apr 13, 2023

• Add trust-radius quasi-Newton optimiser (duartegroup#262)

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  shoubhikraj

  authored
  fe54c19

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Commits on Mar 20, 2023

• Add option to change xTB parameterisation version and temperature (duartegroup#252)

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  shoubhikraj

  authored
  7b89cd2

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Commits on Mar 18, 2023

• Remove deprecated get method calls (duartegroup#238)

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  t-young31

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  shoubhikraj

  authored
  784b579

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Commits on Mar 1, 2023

• RFO hessian fix (duartegroup#254)

  shoubhikraj

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  db4df39

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Commits on Feb 20, 2023

• Make autodE compatible with Windows and change parallel process handling (duartegroup#202)

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  shoubhikraj

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  t-young31

  committed
  7f1f103

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