0.5.3
Pre-release
Pre-release
What's Changed
- Invalidate OpenMM caches at export time by @mattwthompson in #1452
- Migrate Pixi config from
pyproject.tomltopixi.tomlby @Copilot in #1459 - Fix behavior of
charge_from_moleculesbeing empty by @mattwthompson in #1462 - Skip flaky test for now by @mattwthompson in #1472
- Update charge assignment hierarchy docs for NAGL charges by @mattwthompson in #1468
- Update citation guidelines by @mattwthompson in #1470
- Use
openff-packmolby @mattwthompson in #1423 - Ensure box vectors are stored with nanometers by @mattwthompson in #1481
- Drop support for Python 3.11 by @mattwthompson in #1474
- Change charge logging level to
logging.DEBUGby @mattwthompson in #1487 - Log charge provenance once per unique molecule by @mattwthompson in #1488
- Clear internal caches when re-creating from same SMIRNOFF objects by @mattwthompson in #1456
- Finalize 0.5.3 release notes by @mattwthompson in #1495
New Contributors
- @Copilot made their first contribution in #1459
Full Changelog: v0.5.2...v0.5.3