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
0.4.0 / 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
@YoshanuikabundiPR #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
. @dotsdlPR #184: Correctly create results from collections with missing
inchi_key
fields @jthortonPR #187: Now able to make results from single point datasets with
Nan
records @jthorton