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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 Mar 9, 2024

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

  Show description for c9c2c2b
  

  NilsHeunemann

  and

  t-young31

  authored
  c9c2c2b

Commits on Feb 20, 2024

• Speedup package import time (duartegroup#319)

  Show description for 7bf8214
  danielhollas

  authored
  7bf8214

Commits on Jul 3, 2023

• Type checking (duartegroup#277)

  Show description for f9fb7a0
  

  t-young31

  and

  shoubhikraj

  authored
  f9fb7a0

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

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 6, 2022

• README and version update (duartegroup#181)

  t-young31

  authored
  88a5fc0

Commits on Oct 4, 2022

• Exits working directory if wrapped function throws an exception. (duartegroup#175)

  Show description for 4b2d950
  jevandezande

  authored
  4b2d950

Commits on Jun 5, 2022

• Update README [skip actions]

  t-young31

  committed
  972a22d

Commits on Jan 5, 2022

• QChem wrapper (duartegroup#101)

  Show description for 8bdab6a
  t-young31

  authored
  8bdab6a

Commits on Nov 25, 2021

• Add development documentation (duartegroup#88)

  Show description for d006a99
  

  t-young31

  and

  tlestang

  committed
  d006a99

• Refactoring (duartegroup#80)

  Show description for bbe1bdf
  t-young31

  committed
  bbe1bdf

Commits on Oct 4, 2021

• Documentation update and function typing (duartegroup#75)

  Show description for 445e96f
  t-young31

  authored
  445e96f

Commits on Sep 10, 2021

• Documentation and test update (duartegroup#71)

  Show description for 3f94fbe
  t-young31

  authored
  3f94fbe

Commits on Aug 31, 2021

• Merge v1.1dev (duartegroup#70)

  Show description for 74db826
  t-young31

  authored
  74db826

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 Feb 23, 2021

• Documentation update (duartegroup#32)

  Show description for d6b5e01
  t-young31

  authored
  d6b5e01

Commits on Feb 22, 2021

• Documentation update (duartegroup#31)

  Show description for 32772f2
  t-young31

  authored
  32772f2

Commits on Jan 9, 2021

• Remove set_atoms (duartegroup#26)

  Show description for e5f42d5
  t-young31

  authored
  e5f42d5

Commits on Dec 10, 2020

• Minor updates (duartegroup#25)

  Show description for a248638
  t-young31

  authored
  a248638

Commits on Nov 12, 2020

• Computational methods (duartegroup#23)

  Show description for 489fc06
  t-young31

  authored
  489fc06

Commits on Sep 28, 2020

• Documentation update (duartegroup#20)

  t-young31

  authored
  ba09147

Commits on Sep 19, 2020

• Plain text templates (duartegroup#18)

  Show description for ca2dc80
  t-young31

  authored
  ca2dc80

Commits on Sep 12, 2020

• Refactoring (duartegroup#15)

  Show description for 7b6baba
  t-young31

  authored
  7b6baba

Commits on Jun 13, 2020

• Tests and bug fixes

  

  Tom

  committed
  9a824a3

Commits on May 26, 2020

• Started calculation refactor

  

  Tom

  committed
  8cfd077

Commits on May 19, 2020

• Added examples

  

  Tom

  committed
  5062c2f

• Various fixes and documentation

  

  Tom

  committed
  2e01915

Commits on May 12, 2020

• Updated attack and badges

  t-young31

  committed
  a6dd539

Commits on Apr 29, 2020

• Minor fixes

  

  Joseph Silcock

  committed
  8622b4f

Commits on Apr 28, 2020

• Updated README

  t-young31

  committed
  6a008cc

Commits on Apr 20, 2020

• Fixed tests

  

  Joseph Silcock

  committed
  6fbb2a9

Commits on Mar 28, 2020

• Merged equiv_atoms

  

  Joseph Silcock

  committed
  4ec5b08

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