Commits

Branch selector

 master

User selector

All users

Datepicker

All time

Commit History

Commits on Nov 21, 2022

• Merge pull request duartegroup#201 from duartegroup/v1.3.3

  Show description for ab7c768
  t-young31

  authored
  ab7c768

Commits on Nov 18, 2022

• PRFO TS optimiser improvements (duartegroup#199)

  Show description for 184b717
  t-young31

  authored
  184b717

Commits on Nov 15, 2022

• Add checking for incompatible charge (duartegroup#200)

  Show description for 6f66a10
  t-young31

  authored
  6f66a10

Commits on Nov 5, 2022

• Merge pull request duartegroup#190 from duartegroup/v1.3.2

  Show description for 6a47099
  t-young31

  authored
  6a47099

• Add tests (duartegroup#194)

  Show description for d323b21
  t-young31

  authored
  d323b21

Commits on Oct 31, 2022

• Fix race condition in file removal (duartegroup#192)

  t-young31

  authored
  3839d2d

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

• Inherit solvent in TS guess from_species (duartegroup#185)

  t-young31

  authored
  8e27386

Commits on Oct 6, 2022

• README and version update (duartegroup#181)

  t-young31

  authored
  88a5fc0

• Merge pull request duartegroup#180 from duartegroup/v1.3.1

  Show description for d9d369f
  t-young31

  authored
  d9d369f

Commits on Oct 4, 2022

• Fix cleanup for non external io method (duartegroup#179)

  Show description for 2418d72
  t-young31

  authored
  2418d72

• Test fixture (duartegroup#177)

  Show description for 528281e
  t-young31

  authored
  528281e

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

  Show description for 4b2d950
  jevandezande

  authored
  4b2d950

Commits on Oct 1, 2022

• Merge pull request duartegroup#171 from duartegroup/v1.3.0

  Show description for 5166fc1
  t-young31

  authored
  5166fc1

• Add tests (duartegroup#173)

  Show description for ef881a8
  t-young31

  committed
  ef881a8

• Adds a adapt+NEB+TS method (duartegroup#172)

  Show description for a4ac4df
  t-young31

  committed
  a4ac4df

• Allow defining a solvent for a TS from a TSguess (duartegroup#167)

  Show description for c70b858
  t-young31

  committed
  c70b858

• Remove python 3 7 support (duartegroup#170)

  Show description for da680d9
  t-young31

  committed
  da680d9

• Thermochemistry calculation exception (duartegroup#166)

  Show description for 1e5fc3d
  t-young31

  committed
  1e5fc3d

• General autodE methods (duartegroup#161)

  Show description for 73b2fb9
  t-young31

  committed
  73b2fb9

• Refactoring (duartegroup#160)

  Show description for 74ea518
  t-young31

  committed
  74ea518

• Improved constrained optimisation (duartegroup#153)

  Show description for d423093
  t-young31

  committed
  d423093

• Add frequency scaling (duartegroup#158)

  Show description for 9e2be9b
  t-young31

  committed
  9e2be9b

• Hotfix for orca charge extraction (duartegroup#154)

  t-young31

  committed
  4141160

• Update bond definitions (duartegroup#151)

  Show description for ce7e8c1
  t-young31

  committed
  ce7e8c1

• Shift projection vectors for more accurate frequencies (duartegroup#152)

  t-young31

  committed
  811c34f

Commits on Jun 5, 2022

• Merge pull request duartegroup#145 from duartegroup/v1.2.3

  Show description for d59fab9
  t-young31

  authored
  d59fab9

• Update README [skip actions]

  t-young31

  committed
  972a22d

Commits on May 31, 2022

• Add documentation (duartegroup#149)

  Show description for 5a8e70b
  t-young31

  authored
  5a8e70b

• Add tests (duartegroup#147)

  Show description for 931ceec
  t-young31

  authored
  931ceec

Commits on May 23, 2022

• Adds atom classes (duartegroup#141)

  Show description for 7f9b497
  t-young31

  authored
  7f9b497

Commits on May 22, 2022

• Refactor exceptions (duartegroup#144)

  Show description for 8898967
  t-young31

  authored
  8898967

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

  Show description for 191c2a1
  t-young31

  authored
  191c2a1

Pagination

PreviousNext