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

Releases are given with dates in DD-MM-YYYY format.

Current development

Bugfixes

  • [PR #257:] Fixes dataset visualization with the RDKit backend (#257) @pavankum

  • [PR #260:] Fixes a bug where adding different tautomers of the same molecule to a ComponentResult would raise an error. Also fixes a case where ComponentResult.add_molecule would fail to return a bool (#255) @mattwthompson

0.50.2 / 24-01-2024

New Features

Behavior changes

  • PR #238: Removes dependency on OpenMM by using openff-units to map between atomic numbers and symbols, and other small internal changes. (#238) @mattwthompson

API-breaking changes

Tests updated

  • PR #252: Update constrained torsiondrive test to use a smaller molecule to avoid CI runs timing out. (#252) @j-wags

0.50.1 / 10-11-2023

Bugfixes

  • PR #237: Correctly use openff.units in TorsionDriveResultCollection.to_records() and the same method of other classes. (#237) @chapincavender

0.50.0 / 31-10-2023

For more information on this release, see https://github.com/openforcefield/openff-qcsubmit/releases/tag/0.50.0

API-breaking changes

Bugfixes

0.4.0 / 11-15-2022

New Features

0.3.2 / 08-11-2022

New Features

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