Releases: openforcefield/openff-evaluator
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
New Contributors
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
0.4.0
This release includes compatibility with OpenFF Toolkit version 0.11.0 and newer.
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
- OpenFF theme for docs by @Yoshanuikabundi in #446
- Fix arguments in DaskLocalCluster by @darelbeida in #448
- Bump actions/setup-python from 3.1.2 to 4.0.0 by @dependabot in #449
- Bump actions/setup-python from 4.0.0 to 4.1.0 by @dependabot in #455
- Compatibility with OpenFF Toolkit v0.11.0 by @mattwthompson in #413
- Update internals to use
main
branch by @mattwthompson in #460 - Organise environments by @Yoshanuikabundi in #459
- Update for pymbar >=4 by @mattwthompson in #461
- Support AMD GPUs (Port #426 to 0.4 line) by @mattwthompson in #465
- Small fix in comments by @jaketanderson in #468
- Update test environments by @mattwthompson in #467
- Fix
None
pressure failing unit conversion by @mattwthompson in #463 - Finalize 0.4.0 release notes by @mattwthompson in #471
New Contributors
- @Yoshanuikabundi made their first contribution in #446
- @darelbeida made their first contribution in #448
Full Changelog: v0.3.11...v0.4.0