0.54.0

What's Changed

• Use get to avoid KeyError on missing cmiles attribute by @ntBre in #300
• Use new Pydantic v1 backdoor by @mattwthompson in #295
• Update OptimizationResultCollection.create_basic_dataset to preserve molecule IDs by @ntBre in #303

Full Changelog: 0.53.0...0.54.0

0.53.0

What's Changed

• Re-enable codecov by @ntBre in #291
• Delete unnecessary test and context manager by @ntBre in #292
• Fix issue 223 and add test by @j-wags in #294

Full Changelog: 0.52.0...0.53.0

0.52.0

What's Changed

• (obscure API break) Support for property calculations by @jthorton in #288
• Fix linting quirk by @mattwthompson in #280
• Downgrade Mac runners to macos-12 by @j-wags in #281
• Enable examples CI by @j-wags in #283
• Merge fetch_qc_torsiondrive example into retrieving-results by @ntBre in #285
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #287
• Enable use of a custom PortalClient by @ntBre in #284
• Add RECAP fragmentation by @jthorton in #289
• Use get_records_with_cache to cache to_records calls by @ntBre in #286
• DDX solvent support by @jthorton in #290

Full Changelog: 0.51.0...0.52.0

0.51.0

What's Changed

• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #274
• Test on Python 3.10 by @mattwthompson in #263
• Pin QCPortal to 0.53 by @mattwthompson in #276
• Updates for QCFractal 0.54 and OFFTK 0.16 by @mattwthompson in #277
• Update pytest arguments by @mattwthompson in #266

Full Changelog: 0.50.3...0.51.0

0.50.3

What's Changed

• Consistently lint notebooks by @mattwthompson in #259
• Fix dataset visualization with RDKit backend by @mattwthompson in #257
• Bump codecov/codecov-action from 3 to 4 by @dependabot in #261
• Add aromatic_matching=False to isometry check by @mattwthompson in #260
• Ensure __all__ contains only str by @mattwthompson in #268
• Fix install instructions by @j-wags in #272
• up-constrain psi4 to >=1.9.1 by @j-wags in #273
• Speed up TorsionDriveResultCollection.to_records by batching requests by @ntBre in #270

Full Changelog: 0.50.2...0.50.3

0.50.2

What's Changed

• Revert tooling changes by @mattwthompson in #247
• Add Dependabot for GitHub Actions by @mattwthompson in #243
• Bump actions/setup-python from 2.2.2 to 5.0.0 by @dependabot in #249
• Bump codecov/codecov-action from 1 to 3 by @dependabot in #250
• Bump actions/checkout from 2 to 4 by @dependabot in #248
• Add faster constrained torsion test by @j-wags in #252
• Switch to new micromamba action by @mattwthompson in #241
• Pseudo-privatize tests by @mattwthompson in #242
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #253
• Make OpenMM an optional dependency by @mattwthompson in #238
• Use Psi4 1.9 by @mattwthompson in #251
• Pydantic v1/v2 compatibility by @mattwthompson in #232

New Contributors

• @dependabot made their first contribution in #249

Full Changelog: 0.50.1...0.50.2

0.50.1

What's Changed

• OpenMM to OpenFF units in results/results.py by @chapincavender in #237
• Expose ability to set OptimizationProtocols for for optimizations, torsiondrives by @dotsdl in #240

Full Changelog: 0.50.0...0.50.1

0.50.0

This release adds support for QCFractal's refactor and 0.50.0 release. A few notes about the updated version:

• Note that QCF record IDs are now instances of ObjectID, meaning they'll fail equality checks with str, but succeed with int.
• The pcm/psi4 unterface is currently unstable, so the pcm test is marked as xfail - PCMSolver/pcmsolver#206
• Many tests now run short jobs instead of mocking data from the QCA server
• cmiles is now added to all entries created in new submissions (previously they were only on optimization and torsion drive entries). It's also added to both molecule.identifiers and molecule.extras.
• All to_records methods now warn about entries with invalid cmiles and then exclude them from the returned values.
• OptimizationDataset.to_basic_result_collection will now warn if it's unable to find results with the desired driver and will exclude them from the returned values.
• The caching module has been removed to reduce complexity in this refactor. Feel free to open a PR to add it back.

What's Changed

• Update versioneer by @Yoshanuikabundi in #235
• Changes to openff-qcsubmit to use next QCFractal by @dotsdl in #195

New Contributors

• @pre-commit-ci made their first contribution in #234

Full Changelog: 0.5.0...0.50.0

0.5.0

This release adds support for OpenFF Toolkit >=0.14.1 (where the ChemicalEnvironment class was removed), allows loading of datasets with invalid CMILES (the bad entries are skipped and a warning is emitted), and updates the tests to work with new versions of Psi4 available on conda-forge.

What's Changed

• Add link to ecosystem docs by @Yoshanuikabundi in #215
• Update for Black 23 by @mattwthompson in #213
• Re-run linters by @mattwthompson in #219
• Set up pre-commit, re-run linters by @mattwthompson in #218
• Do not call python setup.py by @mattwthompson in #212
• Update docs by @ntBre in #229
• Testing fix and update for Psi4 >1.5 by @jthorton in #226
• Make loading datasets skip over corrupt entries with invalid CMILES by @j-wags in #228
• Update QCSubmit for removal of ChemicalEnvironment class in OFFTK >0.14.1 by @ntBre in #231

New Contributors

• @ntBre made their first contribution in #229
• @j-wags made their first contribution in #228

Full Changelog: 0.4.1...0.5.0

0.4.1

This is a minor release for compatibility with OpenFF Toolkit version 0.12.x.

Note the API is still under active development and may change in future.

Bug fixes

• #210 Toolkit 0.12 compatibility @mattwthompson

Full Changelog: 0.4.0...0.4.1