Commits

Branch selector

 master

User selector

All users

Datepicker

All time

Commit History

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

Commits on Jan 8, 2023

• Skip null filenames in cleanup (duartegroup#224)

  t-young31

  authored
  8452152

Commits on Jan 6, 2023

• Add reaction step checkpointing (duartegroup#215)

  Show description for 696e1b0
  t-young31

  authored
  696e1b0

Commits on Dec 17, 2022

• Add from_species TS constructor (duartegroup#214)

  Show description for 7e2bd65
  t-young31

  authored
  7e2bd65

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 Dec 10, 2022

• Documentation improvements (duartegroup#205)

  Show description for e2b90c0
  t-young31

  committed
  e2b90c0

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

Pagination

PreviousNext