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

#338 - Updates a test for QCFractal/QCPortal 0.54. @mattwthompson

0.3.0 / 27-03-2024

New Features

#280 - Adds support for QCFractal 0.50 and newer @mattwthompson @j-wags @ntBre
#334 - Makes test pseudo-private @mattwthompson

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

Behavior changes

#307 - OpenFF 2.2.0 RC1 (“Sage 2.2 RC1”) is used as the initial force filed by default (if no other initial force field is specified). 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

#199 - Add option to always keep temporary files by @Yoshanuikabundi

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

#212 - Update Psi4 installation instructions by @mattwthompson
#226 - Fix typo in theory docs by @xperrylinn

0.2.0 / 13-12-2022

New Features

#198 - Compatibility OpenFF Toolkit 0.11.x @Yoshanuikabundi

0.1.3 / 23-11-2022

Bug Fixes and New Features

#193 - Deal with connectivity changes in QC generation @Yoshanuikabundi
#161 - Create single-file installers @mattwthompson

Documentation Updates

#156 - Proofread docs and expand bespoke-workflows @Yoshanuikabundi
#185 - Update Psi4 installation docs @mattwthompson
#188 - Update quick start guide with MKL option with XTB @mattwthompson
#191 - Add issue templates @mattwthompson
#192 - Add FAQ @Yoshanuikabundi

0.1.2 / 17-05-2022

Bug Fixes and New Features

#151 - Support single FB jobs @jthorton
#169 - Fix SMIRNOFF angle prior literal validator @SimonBoothroyd
#170 - Include non-OpenEye tests in CI @mattwthompson

Documentation Updates

#148 - Add XTB to optional dependencies docs @SimonBoothroyd
#149 - Add ANI install instructions @jthorton
#147 - Add theory docs suggestions @SimonBoothroyd
#137 - Add theory page in docs @Yoshanuikabundi
#172 - Update quick start guide to use Psi4/AmberTools stack @j-wags

0.1.1 / 18-03-2022

Bug Fixes

#134 - Replace settings variable with a function @SimonBoothroyd
#142 - Deduplicate symmetry equivalent fragments @jthorton
#144 - Overhaul executor <-> redis interface @SimonBoothroyd

New Features

#140 - Multi-molecule submissions via the CLI @jthorton
#138 - Add CLI override for default bespoke QC spec @SimonBoothroyd
#143 - Parallel torsiondrives @jthorton
#145 - Add option to list CLI to filter by status @SimonBoothroyd
#146 - Force field combining @jthorton

0.1.0 / 23-02-2022

The first major release of bespokefit intended for public use.