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
0.3.0 / 27-03-2024
New Features
[#280] - Adds support for QCFractal 0.50 and newer @mattwthompson @j-wags @ntBre
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
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
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
#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 / 18-03-2022
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 / 23-02-2022
The first major release of bespokefit intended for public use.