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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

Commits on Jun 9, 2023

• macOS multiprocessing bugfix (duartegroup#278)

  Show description for e05752d
  shoubhikraj

  authored
  e05752d

Commits on Jun 5, 2023

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

  Show description for c8aa7e0
  shoubhikraj

  authored
  c8aa7e0

Commits on Jun 1, 2023

• Fix QChem not using max_core (duartegroup#275)

  Show description for 37961cc
  t-young31

  authored
  37961cc

Commits on May 24, 2023

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

  Show description for 9ac4fd5
  t-young31

  authored
  9ac4fd5

Commits on Apr 14, 2023

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

  Show description for 6210a14
  t-young31

  authored
  6210a14

Commits on Apr 13, 2023

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

  Show description for fe54c19
  shoubhikraj

  authored
  fe54c19

Commits on Mar 20, 2023

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

  Show description for 7b89cd2
  shoubhikraj

  authored
  7b89cd2

Commits on Mar 18, 2023

• Remove deprecated get method calls (duartegroup#238)

  Show description for 784b579
  

  t-young31

  and

  shoubhikraj

  authored
  784b579

Commits on Mar 4, 2023

• Fix tests that use xTB on Windows (duartegroup#250)

  Show description for 5f355e7
  

  shoubhikraj

  and

  t-young31

  authored
  5f355e7

Commits on Mar 1, 2023

• RFO hessian fix (duartegroup#254)

  shoubhikraj

  authored
  db4df39

Commits on Feb 20, 2023

• Autouse tempoary_config (duartegroup#236)

  t-young31

  committed
  1f42142

• update docs (duartegroup#229)

  Show description for 8c81830
  

  shoubhikraj

  and

  t-young31

  committed
  8c81830

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

  Show description for 7f1f103
  

  shoubhikraj

  and

  t-young31

  committed
  7f1f103

• Template for v1.4.0 (duartegroup#203)

  t-young31

  committed
  6bcd9f2

Commits on Feb 11, 2023

• Merge pull request duartegroup#248 from duartegroup/v1.3.5

  Show description for 161818c
  t-young31

  authored
  161818c

• Remove hessian conversion on normal mode calculation (duartegroup#243)

  Show description for dded76b
  t-young31

  authored
  dded76b

• Fix xtb opt with cartesian coordinates (duartegroup#247)

  Show description for 4276cab
  t-young31

  authored
  4276cab

Commits on Feb 1, 2023

• Update workflow (duartegroup#244)

  t-young31

  authored
  0d03666

• Fix units for values div mul (duartegroup#242)

  Show description for ef912c2
  t-young31

  authored
  ef912c2

Commits on Jan 23, 2023

• Fix parsing Qchem v6 output (duartegroup#234)

  Show description for c37322c
  t-young31

  authored
  c37322c

• Add "ERROR" level to logging (duartegroup#231)

  Show description for be4c9a8
  shoubhikraj

  authored
  be4c9a8

Commits on Jan 22, 2023

• Ignore doc paths for code CI (duartegroup#235)

  Show description for bd57493
  t-young31

  authored
  bd57493

Commits on Jan 11, 2023

• Merge pull request duartegroup#225 from duartegroup/v1.3.4

  Show description for 6813afd
  t-young31

  authored
  6813afd

Commits on Jan 10, 2023

• Throw exception on invalid molecule spin state (duartegroup#220)

  Show description for ed3a17c
  t-young31

  authored
  ed3a17c

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