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