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

0.2.0 / 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.