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

0.2.1 / 04-05-2023

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 / 12-13-2022

New Features

#198 - Compatibility OpenFF Toolkit 0.11.x @Yoshanuikabundi

0.1.3 / 11-23-2022

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 / 05-17-2022

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 / 03-18-2022

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 / 02-23-2022

The first major release of bespokefit intended for public use.