0.5.3

What's Changed

• Bump aws-actions/configure-aws-credentials from 5 to 6 by @dependabot[bot] in #725
• Use SetupTools 81 in CI by @mattwthompson in #731
• Remove smirnoff99frosst by @lilyminium in #730
• Add selectnumrepresentations filter by @lilyminium in #724
• Avoid xmltodict 1.0.3 by @mattwthompson in #736
• Forbid ASH residue name by @mattwthompson in #739
• Allow for empty topology labels for inapplicable keys by @lilyminium in #734
• Add runtime limit to AWS instances by @j-wags in #741
• allow valence and nagl parameters by @lilyminium in #733
• Extend ParameterGradientKey to accommodate virtual sites by @lilyminium in #742
• Remove Pint constraint in test environment by @mattwthompson in #746

Full Changelog: v0.5.2...v0.5.3

0.5.2

What's Changed

• Update some deprecated calls by @mattwthompson in #657
• Bump Python versions used in CI by @mattwthompson in #673
• Use Pydantic v2 at runtime by @mattwthompson in #584
• Add option to finish calculating even if conditions not met by @lilyminium in #676
• Fix filtering schema validators by @mattwthompson in #685
• Prototype hash function by @lilyminium in #682
• Update project configuration by @mattwthompson in #703
• No Pydantic 2.12 by @mattwthompson in #706
• Test on Python 3.13 by @mattwthompson in #678
• Update installation docs, remove some propertyestimator references by @mattwthompson in #712
• Fix GPU tests by @mattwthompson in #720
• Prep v0.5.2 release by @mattwthompson in #719

Full Changelog: v0.5.1...v0.5.2

0.5.1

This release includes dependency updates and a fix for heat of vaporization 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

• Drop importlib.metadata backport by @mattwthompson in #663
• Fudge box vectors with MDTraj/OpenMM DCD issue by @mattwthompson in #669
• Update to work with Pandas 2 by @mattwthompson in #662
• Finalize 0.5.1 release notes by @mattwthompson in #672

Full Changelog: v0.5.0...v0.5.1

0.5.0

This release includes several improvements, most notably the addition of a layer storing pre-equilibrated simulation boxes.

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

• Drop Intel macOS from CI by @mattwthompson in #583
• Use openmm.LangevinMiddleIntegrator by @mattwthompson in #588
• Update Checkmol URL in error message by @mattwthompson in #596
• Bump omsf-eco-infra/gha-runner to 0.4.0 by @mattwthompson in #598
• Add kubernetes backend by @mattwthompson in #597
• Add easy way to create new substances for real numbers of mols by @lilyminium in #611
• Add new conditions and tests by @lilyminium in #614
• Add NoBatch mode by @lilyminium in #602
• Migrate tmpdir fixture to new tmp_path by @mattwthompson in #615
• Add AttributeClass initialization by @lilyminium in #606
• Strip out openmm.CMMotionRemover force internally by @mattwthompson in #622
• Fix relative tolerance by @lilyminium in #604
• Fail individually on bad SMILES by @lilyminium in #626
• Add Equilibration Layer by @lilyminium in #608
• fix(ci): migrates to new start/stop gha-runner actions by @ethanholz in #641
• Add caching to LocalFileStorage by @lilyminium in #640
• fix(ci): migrates to new start/stop gha-runner actions by @ethanholz in #646
• Add PreequilibratedSimulationLayer by @lilyminium in #638
• Register default methods by @lilyminium in #649
• Increase logging and improve naming for debugging by @lilyminium in #644
• Add CODEOWNERS file by @mattwthompson in #652
• Do not alter precision when filtering duplicates by @mattwthompson in #654
• Trim data where thermophysical data missing by @mattwthompson in #653
• Bump Python versions used in tests by @mattwthompson in #650
• Add 0.5.0 release notes by @mattwthompson in #659

New Contributors

• @ethanholz made their first contribution in #641

Full Changelog: v0.4.10...v0.5.0

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