0.4.0beta2
Pre-release
Pre-release
mattwthompson
released this
08 Oct 21:28
·
48 commits
to develop
since this release
What's Changed
- Migrate to Pydantic v2 by @mattwthompson in #964
- Make
Interchange.topology
a required field by @mattwthompson in #995 - Collection ergonomics by @Yoshanuikabundi in #990
- Improve documentation of
from_openmm
and related features by @mattwthompson in #1008 - [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #1025
- Simplify access to Pydantic v1 API by @mattwthompson in #1026
- Migrate formatting to
ruff
by @mattwthompson in #1032 - Convenience methods for producing run input files by @Yoshanuikabundi in #1027
- Do not write vacuum simulations to GROMACS files by @mattwthompson in #1034
- API cleanup by @mattwthompson in #1043
- Add amber example by @mattwthompson in #1046
- Add
to_amber
convenience method by @mattwthompson in #1041 - Fix default
.charges
by @mattwthompson in #1066 - Use update instead of assignment to set _charges by @ntBre in #1069
- Log packing failures by @mattwthompson in #1067
- Error if HMR results in negative particle mass by @mattwthompson in #1065
- Clarify
to_openmm_simulation
docstring and renameto_lammps(file_path)
arg toprefix
by @Yoshanuikabundi in #1042 - Fix regression tests by @mattwthompson in #1073
- Add high-level positions getter, exclude virtual sites by default by @mattwthompson in #1074
New Contributors
Full Changelog: v0.3.29...v0.4.0beta2