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.

0.3.2

This release exposes the option to disable caching of simulation data by an evaluator server. The performance of the local storage backend is currently poor when dealing with large amounts of cached data and hence it may be preferable to disable caching in such cases.

New Features

• PR #337: Expose server option to dis/enable data caching.

See our installation instructions to get started with the new release!

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.