OpenFF Interchange

This release includes several new features, bug fixes, documentation improvements, and some behavior changes. Some features previously tagged as experimental are now, with some limitations, in the public API.

For more, see the 0.4.0 release notes, installation instructions, or full documentation.

What's Changed

• Migrate to Pydantic v2 by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/964
• Make Interchange.topology a required field by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/995
• Collection ergonomics by @Yoshanuikabundi in https://github.com/openforcefield/openff-interchange/pull/990
• Improve documentation of from_openmm and related features by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1008
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in https://github.com/openforcefield/openff-interchange/pull/1025
• Simplify access to Pydantic v1 API by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1026
• Migrate formatting to ruff by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1032
• Convenience methods for producing run input files by @Yoshanuikabundi in https://github.com/openforcefield/openff-interchange/pull/1027
• Do not write vacuum simulations to GROMACS files by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1034
• API cleanup by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1043
• Add amber example by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1046
• Add to_amber convenience method by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1041
• Fix default .charges by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1066
• Use update instead of assignment to set _charges by @ntBre in https://github.com/openforcefield/openff-interchange/pull/1069
• Log packing failures by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1067
• Error if HMR results in negative particle mass by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1065
• Clarify to_openmm_simulation docstring and rename to_lammps(file_path) arg to prefix by @Yoshanuikabundi in https://github.com/openforcefield/openff-interchange/pull/1042
• Fix regression tests by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1073
• Add high-level positions getter, exclude virtual sites by default by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1074
• Export positions with virtual sites by default by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1078
• Decrease default density in Packmol wrappers by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1068
• Update topology/system particle bookkeeping in OpenMM by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1051
• Document that topology charges are ignored by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1064

New Contributors

• @ntBre made their first contribution in https://github.com/openforcefield/openff-interchange/pull/1069

Full Changelog: https://github.com/openforcefield/openff-interchange/compare/v0.3.29...v0.4.0rc1