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Commits on Jun 21, 2024

• template branch

  t-young31

  committed
  cb45e53

Commits on Mar 3, 2024

• Template (duartegroup#326)

  t-young31

  authored
  67ed012

Commits on Dec 3, 2023

• Template

  t-young31

  committed
  c4a0211

Commits on Aug 13, 2023

• Fix G16 hessian extraction (duartegroup#288)

  Show description for 86a8109
  t-young31

  authored
  86a8109

Commits on Jun 5, 2023

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

  Show description for c8aa7e0
  shoubhikraj

  authored
  c8aa7e0

Commits on Feb 20, 2023

• 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 Jan 23, 2023

• Fix parsing Qchem v6 output (duartegroup#234)

  Show description for c37322c
  t-young31

  authored
  c37322c

Commits on Dec 11, 2022

• Improve exception for invalid ts template folder path (duartegroup#213)

  Show description for af3daee
  t-young31

  authored
  af3daee

Commits on Nov 15, 2022

• Add checking for incompatible charge (duartegroup#200)

  Show description for 6f66a10
  t-young31

  authored
  6f66a10

Commits on Oct 29, 2022

• Black codebase (duartegroup#189)

  Show description for ba16076
  t-young31

  authored
  ba16076

• Switch LGTM to CodeQL (duartegroup#188)

  Show description for d27fafa
  t-young31

  authored
  d27fafa

Commits on Oct 19, 2022

• Bump versions (duartegroup#186)

  t-young31

  authored
  0ad06fc

Commits on Oct 6, 2022

• README and version update (duartegroup#181)

  t-young31

  authored
  88a5fc0

Commits on Oct 1, 2022

• Remove python 3 7 support (duartegroup#170)

  Show description for da680d9
  t-young31

  committed
  da680d9

• General autodE methods (duartegroup#161)

  Show description for 73b2fb9
  t-young31

  committed
  73b2fb9

• Update bond definitions (duartegroup#151)

  Show description for ce7e8c1
  t-young31

  committed
  ce7e8c1

Commits on May 22, 2022

• Fix clashing names of formula only molecules in a reaction (duartegroup#140)

  Show description for 191c2a1
  t-young31

  authored
  191c2a1

Commits on Mar 24, 2022

• Fix for missed output redirection (duartegroup#133)

  Show description for f42f6f7
  t-young31

  authored
  f42f6f7

Commits on Feb 12, 2022

• Fixes incorrect assignment of unreasonable geometries (duartegroup#127)

  Show description for 380653a
  t-young31

  authored
  380653a

Commits on Feb 4, 2022

• Documentation update (duartegroup#116)

  Show description for c3cc7ea
  t-young31

  authored
  c3cc7ea

• On-board optimisations (duartegroup#85)

  Show description for a106d66
  t-young31

  authored
  a106d66

Commits on Nov 25, 2021

• Improve explicit solvation (duartegroup#81)

  Show description for 2df54f4
  t-young31

  committed
  2df54f4

• Refactoring (duartegroup#80)

  Show description for bbe1bdf
  t-young31

  committed
  bbe1bdf

Commits on Nov 21, 2021

• Improves calc_thermo usability (duartegroup#93)

  Show description for aa75457
  t-young31

  authored
  aa75457

Commits on Oct 27, 2021

• Fixes error with several ring double bonds (duartegroup#87)

  Show description for 545583f
  t-young31

  authored
  545583f

Commits on Oct 4, 2021

• Documentation update and function typing (duartegroup#75)

  Show description for 445e96f
  t-young31

  authored
  445e96f

Commits on Aug 31, 2021

• Merge v1.1dev (duartegroup#70)

  Show description for 74db826
  t-young31

  authored
  74db826

Commits on Jun 23, 2021

• Bugfix in TS template save (duartegroup#60)

  Show description for 5193735
  t-young31

  authored
  5193735

Commits on May 18, 2021

• Improved errors (duartegroup#50)

  Show description for 74f26d1
  t-young31

  authored
  74f26d1

Commits on May 3, 2021

• RR conformer improvements (duartegroup#33)

  Show description for eab9fdc
  t-young31

  authored
  eab9fdc

Commits on Apr 2, 2021

• Default ECP specification (duartegroup#37)

  Show description for a26645a
  t-young31

  authored
  a26645a

Commits on Mar 23, 2021

• Bond rearrangement improvements (duartegroup#35)

  Show description for 847962a
  t-young31

  authored
  847962a

Commits on Feb 22, 2021

• Documentation update (duartegroup#31)

  Show description for 32772f2
  t-young31

  authored
  32772f2

Commits on Feb 2, 2021

• Adaptive path default (duartegroup#28)

  Show description for 2c452c9
  t-young31

  authored
  2c452c9

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