0.4.1
Pre-release
Pre-release
What's Changed
- Log charge assignment by @mattwthompson in #1053
- Handle some edge cases with preset charges by @mattwthompson in #1070
- Switch CI to use
macos-latestby @mattwthompson in #1092 - [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1094
- Constrain
openmm =8.1.2in tests by @mattwthompson in #1100 - Switch version handling to to
versioningitby @mattwthompson in #1097 - [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1099
- Fix RTD build by @Yoshanuikabundi in #1103
- Defer some third-party imports for quicker high-level imports by @mattwthompson in #1085
- Allow HMR with virtual sites in OpenMM by @mattwthompson in #1080
- Bump codecov/codecov-action from 4 to 5 by @dependabot in #1108
- Revert "Bump codecov/codecov-action from 4 to 5" by @mattwthompson in #1112
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1113
- Discard other conformers when packing by @mattwthompson in #1111
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1116
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1117
- Document Pydantic/Pint helpers by @mattwthompson in #1105
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1121
- Bump mamba-org/setup-micromamba from 1 to 2 by @dependabot in #1072
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1128
- Test JSON roundtrip after
Interchange.from_openmmby @mattwthompson in #1089 - Update CI by @mattwthompson in #1123
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1129
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1130
- Update beta workflow by @mattwthompson in #1131
- Optionally write GROMACS topologies as multiple
.itpfiles by @mattwthompson in #1119 - Create blank collections when importing only water by @mattwthompson in #1134
- [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1138
- Improve testing of GROMACS import by @mattwthompson in #1118
- More consistently use existing charge caching by @mattwthompson in #1115
- Improve performance of
Interchange.from_smirnoffon polymers by @mattwthompson in #1122 - [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1147
- Consolidate Python config files by @mattwthompson in #1104
- Finalize 0.4.1 release notes by @mattwthompson in #1148
Full Changelog: v0.4.0...v0.4.1