What's Changed
Enhancements
- Print perses version on startup by @mikemhenry in #1176
- Support pymbar 3 & 4 by @mikemhenry in #1173
- Store initial and final topologies for all phases -- small molecule pipeline by @ijpulidos in #1210
Documentation
- Added MPI example with dipeptide mutation by @ijpulidos in #1228
- Update comments in
RESTCapableHybridTopologyFactory
doc string by @zhang-ivy in #1189 - Clean examples -- CLI protein-ligand example for Tyk2 by @ijpulidos in #1223
Bug Fixes
- Fix spectator support by @ijpulidos in #1233
- Realtime analysis interval to default to checkpoint interval by @ijpulidos in #1227
- Correctly set cutoff for
CustomNonbondedForce
inHybridTopologyFactory
when using a non-default cutoff distance. by @mikemhenry in - Backport openfe fixes for context deletion by @mikemhenry in #1229
Testing/CI/Packaging
- Run CI on new 0.10.x branch by @mikemhenry in #1212
- Use python executable from env by @mikemhenry in #1174
- Remove example testing by @mikemhenry in #1214
- CI miscellaneous fixes by @ijpulidos in #1217
- Improve docker building by @mikemhenry in #1200
Full Changelog: 0.10.2...0.10.3