Release History
Releases follow the major.minor.micro
scheme recommended by
PEP440, where
major
increments denote a change that may break API compatibility with previousmajor
releasesminor
increments add features but do not break API compatibilitymicro
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
#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
#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#144: Overhaul executor <-> redis interface @SimonBoothroyd
New Features
#138: Add CLI override for default bespoke QC spec @SimonBoothroyd
#145: Add option to
list
CLI to filter by status @SimonBoothroyd
0.1.0 / 02-23-2022
The first major release of bespokefit intended for public use.