0.11.1 Bugfix Release - Add support for new openff-toolkit 0.11
Quick Look
This bug fix release mostly fixes regressions when introduced during development of 0.11.1, hence many of these bugs never made it into a release.
The main highlight is we now support the new openff-toolkit 0.11 and have backwards compatible support for older versions.
See changelog below for more details.
What's Changed
- Remove espaloma debug line by @mikemhenry in #201
- Remove debug prints. by @ijpulidos in #198
- Fix CI by @mikemhenry in #202
- Fix accidental elimination of torsions after 0.11.0 release by @jchodera in #208
- Fix #210: gaff atom type name is now correctly passed by @jchodera in #212
- Fix #211 : Use basename instead of full path for cache database table names by @jchodera in #213
- Update for upcoming OpenFF Toolkit API breaks by @mattwthompson in #191
- Remove oe license check by @mikemhenry in #220
- Fix #214: Leave temp dir before raising exceptions by @rosemary-cresset in #218
- Fix #216: Remove % sign from parmchk2 command by @rosemary-cresset in #217
- Fix #215: Copy gaff dat file to temp dir by @rosemary-cresset in #219
New Contributors
- @ijpulidos made their first contribution in #198
- @mattwthompson made their first contribution in #191
- @rosemary-cresset made their first contribution in #218
Full Changelog: 0.11.0...0.11.1