0.4.10

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

• Upstream molecular weight fixes by @mattwthompson in #570
• Drop pAPRika interface by @mattwthompson in #572
• Drop OpenMM 7 in tests by @mattwthompson in #573
• Use new Pydantic v1 backdoor by @mattwthompson in #574
• Run Integration tests on AWS runners by @mattwthompson in #565
• Fix mole fractions by @lilyminium in #577

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

0.4.9

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

• Bump actions/checkout from 3 to 4 by @dependabot in #549
• Bump codecov/codecov-action from 3 to 4 by @dependabot in #551
• Maintenance updates by @mattwthompson in #550
• Use macos-12 runner by @mattwthompson in #554
• Catch Packmol exiting by @mattwthompson in #555
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #556
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #557
• Avoid installing broken OpenEye Toolkits package by @mattwthompson in #559
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci in #560
• Updates for pint >=0.21 by @mattwthompson in #562

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

0.4.8

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

• Make tests private(-ish) by @mattwthompson in #536
• Update versioneer by @Yoshanuikabundi in #537
• Do not compare virtual site weights to OpenMM by @mattwthompson in #540
• Remove use of pkg_resources by @mattwthompson in #542
• Support Pydantic v2 installation by @mattwthompson in #524
• Update for toolkit 0.15 by @mattwthompson in #546

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

0.4.7

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

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

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

• Add support for Foyer forcefields by @aehogan in #517

New Contributors

• @aehogan made their first contribution in #517

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

0.4.4

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

• Add link to OpenFF install guide by @Yoshanuikabundi in #509
• Update Python support w/r/t NEP 29 by @mattwthompson in #511
• Remove protocols based on Yank by @mattwthompson in #496
• Test on Python 3.10 by @mattwthompson in #497

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

0.4.3

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

• Add compatibility for OpenMM 7 and 8 by @mattwthompson in #495
• Update tutorials by @wenyan4work in #499 / #485
• Bypass toolkit when filtering by SMIRKS by @mattwthompson in #503

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

New Contributors

• @wenyan4work made their first contribution in #499

0.4.2

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

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