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Releases: OpenFreeEnergy/gufe

v1.3.0 - Incremental minor release

11 Mar 02:33
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This is an incremental minor release, featuring many smaller bugfixes and guardrails to ensure more predictable behavior for downstream ecosystem packages. Thanks to all the contributors for this release!

See our CHANGELOG for details.

What's Changed

  • add ExecutionInterrupt (special exception) by @atravitz in #459
  • Add zenodo badge by @IAlibay in #470
  • switch user-set partial charges warning to log.info by @atravitz in #468
  • Sort ligand network edges by SMC inchikey by @jthorton in #467
  • partial charge checking - throw error for negative net charge diff by @atravitz in #477
  • Enforce protocol settings at instantiation by @ianmkenney in #461
  • exclude rdkit 2024.03.06 by @atravitz in #485
  • Update partial charge check by @atravitz in #478
  • Use correct default shell by @mikemhenry in #489
  • [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #451
  • Added deprecation warning to Transformation.dump/load; removed ExplicitMoleculeComponent.to_json/from_json by @dotsdl in #460
  • Add explicit hydrogens kwarg to OpenFF export in SmallMoleculeComponent by @dotsdl in #462
  • v1.3.0 release prep by @dotsdl in #504

New Contributors

Full Changelog: v1.2.0...v1.3.0

v1.2.0 - Incremental minor release

09 Jan 18:41
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This is an incremental release, featuring serialization improvements, several new features required by ecosystem tools such as stratocaster, and some bugfixes and documentation improvements. Thanks to all the contributors to this release!

See our CHANGELOG for details.

What's Changed

New Contributors

Full Changelog: v1.1.0...v1.2.0

v1.1.0 - Incremental minor release

07 Nov 21:56
43d86f9
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This is an incremental release, featuring some serialization convenience methods and minor bugfixes. Thanks to all the contributors to this release!

See our CHANGELOG for details.

What's Changed

New Contributors

Full Changelog: v1.0.0...v1.1.0

v1.0.0 - First stable release

19 Apr 10:28
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New Contributors

Full Changelog: v0.10.0...v1.0.0

v1.0.0rc0

16 Feb 15:45
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New Contributors

Full Changelog: v0.10.0...v1.0.0rc0

v0.10.0 - Gearing up for v1.0

24 Jan 09:36
c12bba6
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What's Changed

Full Changelog: 0.9.5...v0.10.0

v0.9.5 - Serialization hotfix

18 Oct 14:30
f87e236
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Full Changelog: v0.9.4...0.9.5

v0.9.4 - Pydantic v2 support

14 Sep 09:12
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Full Changelog: v0.9.3...v0.9.4

v0.9.3 - Docs galore

29 Aug 10:17
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New Contributors

Full Changelog: v0.9.2...v0.9.3

Hotfix - Nonstandard protein fix

18 Jul 15:05
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Full Changelog: v0.9.1...v0.9.2