Release History

Releases follow the major.minor.micro scheme recommended by PEP440, where

  • major increments denote a change that may break API compatibility with previous major releases

  • minor increments add features but do not break API compatibility

  • micro increments represent bugfix releases or improvements in documentation

Current development

0.3.0 / 27-03-2024

New Features

Documentation Updates

  • #321 - Documents how to download pre-computed QC data and add it to the local cache, which can avoid the need for local calculcations. by @jthorton

  • #325 - Document issue where xtb doesn’t respect the --qc-compute-n-cores argument and provide workaround. by @mattwthompson

  • #330 - Corrects a reference to Rosemary, which is not released, in the theory section. by @mattwthompson

Bug fixes

  • #320 - Fixes a formatting issue ([#319]) when printing SMILES to summary table. by @j-wags

0.2.3 / 14-11-2023

Bug Fixes

  • #286 - Update for behavior/API changes in ForceBalance 1.9.6 and OFF Tookit 0.14.4. by @j-wags

New Features

  • #272 - Add CLI command to launch workers by [@jhorton]

  • #277 - Allow optimizaitons to run in parallel with torsion drives by [@jhorton]

  • #279 - Allow for re-trying failed QM single-point calculations by [@jhorton]

0.2.2 / 08-05-2023

Bug Fixes

  • #260 - Fix bug where some import statements would fail due to circular imports by @Yoshanuikabundi

0.2.1 / 05-04-2023

New Features

Bug Fixes

  • #235 - Fix bug where atom indices were incorrectly assigned by @j-wags

  • #239 - Fix bug where XTB would fail with a large number of inputs by @jthorton

Documentation Updates

0.2.0 / 13-12-2022

New Features

0.1.3 / 23-11-2022

Bug Fixes and New Features

Documentation Updates

0.1.2 / 17-05-2022

Bug Fixes and New Features

Documentation Updates

0.1.1 / 18-03-2022

Bug Fixes

New Features

0.1.0 / 23-02-2022

The first major release of bespokefit intended for public use.