Published September 15, 2023
| Version 0.10.3
Software
Open
Perses
Description
What's Changed Enhancements
- Print perses version on startup by @mikemhenry in https://github.com/choderalab/perses/pull/1176
- Support pymbar 3 & 4 by @mikemhenry in https://github.com/choderalab/perses/pull/1173
- Store initial and final topologies for all phases -- small molecule pipeline by @ijpulidos in https://github.com/choderalab/perses/pull/1210 ### Documentation
- Added MPI example with dipeptide mutation by @ijpulidos in https://github.com/choderalab/perses/pull/1228
- Update comments in
RESTCapableHybridTopologyFactory
doc string by @zhang-ivy in https://github.com/choderalab/perses/pull/1189 - Clean examples -- CLI protein-ligand example for Tyk2 by @ijpulidos in https://github.com/choderalab/perses/pull/1223 ### Bug Fixes
- Fix spectator support by @ijpulidos in https://github.com/choderalab/perses/pull/1233
- Realtime analysis interval to default to checkpoint interval by @ijpulidos in https://github.com/choderalab/perses/pull/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 https://github.com/choderalab/perses/pull/1229 ###Testing/CI/Packaging
- Run CI on new 0.10.x branch by @mikemhenry in https://github.com/choderalab/perses/pull/1212
- Use python executable from env by @mikemhenry in https://github.com/choderalab/perses/pull/1174
- Remove example testing by @mikemhenry in https://github.com/choderalab/perses/pull/1214
- CI miscellaneous fixes by @ijpulidos in https://github.com/choderalab/perses/pull/1217
- Improve docker building by @mikemhenry in https://github.com/choderalab/perses/pull/1200
Full Changelog: https://github.com/choderalab/perses/compare/0.10.2...0.10.3
Notes
Files
choderalab/perses-0.10.3.zip
Files
(43.7 MB)
Name | Size | Download all |
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md5:388180313188e869885468d24c3c600e
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Additional details
Related works
- Is supplement to
- https://github.com/choderalab/perses/tree/0.10.3 (URL)