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Releases: openforcefield/openff-evaluator

0.4.10

08 Oct 12:35
e406ec9
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0.4.10 Pre-release
Pre-release

This release fixes a few bugs, including some mixture properties being mis-reported due to rounding mole fractions from simulation data.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

Full Changelog: v0.4.9...v0.4.10

0.4.9

14 Aug 14:47
c8c476a
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0.4.9 Pre-release
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This release fixes a shim that constrained users to an older version of Pint (0.20.1, or some other versions less than 0.21).

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

Full Changelog: v0.4.8...v0.4.9

0.4.8

30 Jan 19:31
387183b
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0.4.8 Pre-release
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This release reverts a workaround for plugin support that is no longer needed and may cause issues with OpenFF Toolkit 0.15.0+.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

Full Changelog: v0.4.7...v0.4.8

0.4.7

16 Oct 19:34
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0.4.7 Pre-release
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This release fixes a bug in which virtual sites were not considered in preparing system subsets for gradient calculations.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

  • Add AmoebaMultipoleForce to disable_pbc by @aehogan in #533
  • Include VirtualSiteHandler and dependencies in gradient subset by @mattwthompson in #534

Full Changelog: v0.4.6...v0.4.7

0.4.6

12 Oct 19:29
f13ac0d
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0.4.6 Pre-release
Pre-release

This release fixes a possible bug in energy minimization that may become an issue with OpenMM 8.1.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

  • Changes BaseEnergyMinimisation.tolerance to use units of force by @mattwthompson in #532

Full Changelog: v0.4.5...v0.4.6

0.4.5

24 Jul 23:23
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0.4.5 Pre-release
Pre-release

This release adds support for Foyer force fields.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

New Contributors

Full Changelog: v0.4.4...v0.4.5

0.4.4

24 Jul 15:29
b8ffee6
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0.4.4 Pre-release
Pre-release

This release drops support for Python 3.8, adds support for Python 3.10, and removed protocols based on Yank.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

Full Changelog: v0.4.3...v0.4.4

0.4.3

13 Mar 19:53
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0.4.3 Pre-release
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This release adds support for OpenMM 8, improves filtering, and updates tutorials.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

Full Changelog: v0.4.1...v0.4.2

New Contributors

0.4.2

25 Jan 19:12
4fabba7
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0.4.2 Pre-release
Pre-release

This release includes bugfixes, updates some automation, and deprecates Yank protocols.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

  • Do not call setup.py #477
  • Use only major versions of actions #484
  • Upstream gaff fix #489
  • Improve pymbar compatibility #479
  • Deprecate Yank protocols #490
  • Add 0.4.2 release notes #491

Full Changelog: v0.4.1...v0.4.2

0.4.1

24 Nov 03:24
7639369
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0.4.1 Pre-release
Pre-release

This release includes compatibility with pymbar 3 and 4.

See our installation instructions to get started and the change log for a summary of changes included in this release. Auto-generated release notes are included below.

Please note that this is a pre-alpha release and there will still be major changes to the API prior to a stable 1.0.0 release.

What's Changed

  • Test with pymbar 3 and 4 #475

Full Changelog: v0.4.0...v0.4.1