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

0.4.0 / 11-15-2022

New Features

PR #204: Compatibility OpenFF Toolkit 0.11.x (#204) @Yoshanuikabundi

0.3.2 / 08-11-2022

New Features

PR #198: Updated documentation, including migration to use Markdown files and openff-sphinx-theme @Yoshanuikabundi
PR #202: Support multi-dimensional TorsionDrive grid indices @chapincavender
PR #206: Support more QC programs provided by QCEngine @mattwthompson

0.3.1 / 08-03-2022

Bugfixes

PR #183: Fixed a bug which stopped molecules from being added to datasets via attributes passed to Dataset.add_molecule. @dotsdl
PR #184: Correctly create results from collections with missing inchi_key fields @jthorton
PR #187: Now able to make results from single point datasets with Nan records @jthorton
PR #192: now keep all conformers for molecules. @jthorton

New Features

PR #186: Improved performance for submissions of large datasets by reducing the number of save calls @dotsdl
PR #193: Fragmentation components now support user supplied torsion target SMARTS @jthorton