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 #300: Fixes an issue where methods to retrieve BasicResultCollection and OptimizationResultCollection objects from QCArchive would crash if an entry was missing a CMILES.
PR #303: Fixes an issue where OptimizationResultCollection.create_basic_dataset was not reusing molecule IDs from QCArchive.

0.53.0 / 12-8-2024

Bugfixes

PR #294: Fixes a bug in ConformerRMSDFilter where automorphs are sometimes incorrectly handled, leading to incorrect atom mappings used in RMSD calculations.

0.52.0 / 22-07-2024

API breaking changes

PR #288: Adds a new named argument, properties=False to QCSpec.qc_keywords, changing it from a property to a method.

Examples updated

PR #283: Run examples in CI, updates for QCPortal 0.54 and API changes in #141
PR #285: Add 2D torsion drive visualization

New Features

PR #284: Add portal_client_manager for using custom PortalClient settings
PR #288: Adds better support for property driver psi4 calculations which require the keywords to be formatted differently (see this issue for an example which can be run locally). This also allows for response properties to be calculated such as the dipole polarizabilities, which is included as a new property type.
PR #289: Add workflow_components.RECAPFragmenter to fragment molecules using the rdkit implementation of RECAP @jthorton
PR #290: Add support for the DDX implicit solvent interface in Psi4 @jthorton

0.51.0 / 23-04-2024

Behaviors changed

PR #277: Changes the behavior of the max_states named argument to workflow_components.EnumerateProtomers. Previously this could return anywhere from 1 to max_states+2, but now it can return 1 to max_states+1 (depending on whether the backend includes the input in the protomers that are generated).

Bugfixes

PR #277: Updates for QCPortal 0.54 (#275) and OpenFF Toolkit 0.16 (#278) [@bennybp @mattwthompson @j-wags]

0.50.3 / 24-03-2024

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
PR #268: Fix broken star imports (#268) @mattwthompson

Performance Improvements

PR #270: Speed up TorsionDriveResultCollection.to_records by batching requests @ntBre

0.50.2 / 24-01-2024

New Features

PR #232: Introduce runtime compatibility with Pydantic v1 and v2. (#232) @mattwthompson
PR #251: Use Psi4 1.9 by default. (#251) @mattwthompson

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

PR #242: Make tests private (openff/qcsubmit/tests –> openff/qcsubmit/_tests) (#242) @mattwthompson

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

PR #195: Support QCFractal 0.50+ (#195) @j-wags

Bugfixes

PR #235: Update versioneer for Python 3.12 compatibility (#235) @Yoshanuikabundi

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