Open Force Field Initiative

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Published August 27, 2024 | Version v0.4.0beta1
Software Open

OpenFF Interchange

Creators

  • 1. Vanderbilt University

Description

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
  • 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 changes by @mattwthompson in https://github.com/openforcefield/openff-interchange/pull/1043
  • Remove openff-models dependency in d35a4b53a9399b3c5f312cc7dfeda1990038b398

Full Changelog: https://github.com/openforcefield/openff-interchange/compare/v0.3.29...v0.4.0beta1

Notes

If you use Interchange, please cite it as below.

Files

openforcefield/openff-interchange-v0.4.0beta1.zip

Files (1.5 MB)

Additional details

Related works

Is supplement to
Software: https://github.com/openforcefield/openff-interchange/tree/v0.4.0beta1 (URL)