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Commits on Sep 27, 2024

• Merge pull request duartegroup#354 from duartegroup/v1.4.4

  Show description for 6a6eebe
  t-young31

  authored
  6a6eebe

Commits on Aug 12, 2024

• More comprehensive optimiser convergence checks (duartegroup#351)

  Show description for d4ba0a4
  shoubhikraj

  authored
  d4ba0a4

Commits on Jul 20, 2024

• Improve DIC to Cartesian transformation (duartegroup#349)

  Show description for 8be1e8a
  shoubhikraj

  authored
  8be1e8a

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

  Show description for eb3d475
  shoubhikraj

  authored
  eb3d475

Commits on Jul 17, 2024

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

  Show description for 76398fc
  t-young31

  authored
  76398fc

Commits on Jul 3, 2024

• Improved CRFO and PRFO optimiser (duartegroup#344)

  Show description for e9cebd6
  shoubhikraj

  authored
  e9cebd6

Commits on Jun 21, 2024

• template branch

  t-young31

  committed
  cb45e53

Commits on Jun 3, 2024

• Merge pull request duartegroup#339 from duartegroup/v1.4.3

  Show description for 2f3af32
  t-young31

  authored
  2f3af32

Commits on Jun 2, 2024

• DHS variable step size (duartegroup#342)

  Show description for c3359f5
  shoubhikraj

  authored
  c3359f5

Commits on May 17, 2024

• DHS improvements (duartegroup#338)

  Show description for 598b2dc
  shoubhikraj

  authored
  598b2dc

Commits on May 6, 2024

• Refactor Hessian update (duartegroup#337)

  Show description for a0ff0e5
  shoubhikraj

  authored
  a0ff0e5

Commits on Apr 24, 2024

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

  Show description for 2b3e772
  shoubhikraj

  authored
  2b3e772

Commits on Apr 22, 2024

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

  Show description for 0076016
  SijieFu

  authored
  0076016

Commits on Apr 19, 2024

• fix no solvent in QRC (duartegroup#334)

  Show description for d0c05f0
  t-young31

  authored
  d0c05f0

Commits on Mar 9, 2024

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

  Show description for c9c2c2b
  

  NilsHeunemann

  and

  t-young31

  authored
  c9c2c2b

Commits on Mar 3, 2024

• Template (duartegroup#326)

  t-young31

  authored
  67ed012

Commits on Feb 26, 2024

• Merge pull request duartegroup#324 from duartegroup/v1.4.2

  Show description for 034743c
  t-young31

  authored
  034743c

• Allow configurable ORCA output extensions (duartegroup#323)

  Show description for ea815e7
  t-young31

  authored
  ea815e7

Commits on Feb 20, 2024

• Speedup package import time (duartegroup#319)

  Show description for 7bf8214
  danielhollas

  authored
  7bf8214

Commits on Jan 4, 2024

• More comprehensive primitive generation (duartegroup#314)

  Show description for 05b2d98
  shoubhikraj

  authored
  05b2d98

Commits on Dec 6, 2023

• Automatic differentiation for primitives (duartegroup#311)

  Show description for 3199ba5
  shoubhikraj

  authored
  3199ba5

Commits on Dec 3, 2023

• Template

  t-young31

  committed
  c4a0211

Commits on Oct 31, 2023

• Merge pull request duartegroup#308 from duartegroup/v1.4.1

  Show description for 1075b84
  t-young31

  authored
  1075b84

Commits on Oct 29, 2023

• Faster IDPP (duartegroup#302)

  Show description for dafe17f
  shoubhikraj

  authored
  dafe17f

Commits on Oct 17, 2023

• Temp as value (duartegroup#306)

  Show description for eab64b4
  t-young31

  authored
  eab64b4

Commits on Oct 9, 2023

• Reload charge etc from file (duartegroup#305)

  Show description for d1b502e
  t-young31

  authored
  d1b502e

Commits on Oct 2, 2023

• Refactor primitive coordinates and optimisers (duartegroup#303)

  Show description for d29a528
  

  shoubhikraj

  and

  t-young31

  authored
  d29a528

Commits on Sep 23, 2023

• Implement i-EIP method (duartegroup#299)

  Show description for db7b03d
  shoubhikraj

  authored
  db7b03d

Commits on Sep 5, 2023

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

  Show description for dfa8762
  shoubhikraj

  authored
  dfa8762

Commits on Aug 20, 2023

• Minenkov thermochem (duartegroup#292)

  Show description for e0870aa
  t-young31

  authored
  e0870aa

Commits on Aug 13, 2023

• Fix G16 hessian extraction (duartegroup#288)

  Show description for 86a8109
  t-young31

  authored
  86a8109

Commits on Jul 25, 2023

• Merge pull request duartegroup#281 from duartegroup/v1.4.0

  Show description for 4d66675
  t-young31

  authored
  4d66675

• Update benchmark

  t-young31

  committed
  fa2b22b

Commits on Jul 9, 2023

• DHS code improvements (duartegroup#280)

  Show description for 0c432e7
  shoubhikraj

  authored
  0c432e7

Commits on Jul 3, 2023

• Type checking (duartegroup#277)

  Show description for f9fb7a0
  

  t-young31

  and

  shoubhikraj

  authored
  f9fb7a0

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