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

0.3.11

Bugfixes

• PR #445: Fix OpenMM unit utils API regression

0.3.10

Bugfixes

• PR #444: Fix labelling molecules with virtual sites

0.3.9

Bugfixes

• PR #402: Fix importing full ThermoML archive

Behaviour Changes

• The way that ThermoML archive files are served was changed in 2021 so that individual journal archives are no longer made available. Instead, now only the full ThermoML archive can be downloaded. Because of this, the ImportThermoMLDataSchema schema no longer allows users to select which journal to pull data from.

0.3.8

Bugfixes

• PR #390: Fix excluding v-sites from OpenMM positions

0.3.7

Bugfixes

• PR #389: Fix v-site positions not set by OpenMM

0.3.6

Bugfixes

• PR #375: Fix #374 - import from collections.abc
• PR #379: Fix #378 - 'FilterDuplicates` unintentionally selects values without uncertainty if multiple are present
• PR #384: Fix #382 - Default keyword arguments result in error
• PR #387: Fix #380 - Recursion error in local file storage

New Features

• PR #385: Support custom OpenMM nonbonded forces
• PR #386: Migrate to new OpenMM namespace

0.3.5

Bugfixes

• PR #367 : Fix #365 - to/from_pandas does not roundtrip.
• PR #368: Fix #364 - Parsing an invalid IUPAC name raises an exception rather than a warning.
• PR #371: Fix gradients of non-Quantity parameters.

New Features

• PR #362: Support dask-jobqueue Slurm backend.
• PR #366: Support gradients of handler attributes.

0.3.4

A patch release which adds the option (and enables it by default) to remove working files, such as simulated trajectories, when they are no longer needed.

Behaviour Changes

• PR #349: Working files are deleted by default after an estimation batch completes.

0.3.3

This release facilitates the migration of the openff-evaluator package from omnia to conda-forge. This mainly involves changes which update the package to use the new namespaces introduced in the openff-tookit package, rather than the old and now deprecated openforcefield namespaces.

Bugfixes

• PR #346: Remove the unsupported encoding json kwarg.

New Features

• PR #341: Replace usages of dynamic Pint classes with internal static variants.
• PR #343: Migrate to the new OpenFF Toolkit namespace.
• PR #345: Migrate all reference from omnia to conda-forge.