openforcefield/propertyestimator: 0.0.3 ExcessMolarVolume and Typing Improvements

This release implements a number of bug fixes and adds two key new features, namely built in support for estimating excess molar volume measurements, and improved type checking for protocol inputs and outputs.

A richer version of these release notes with live links to API documentation is available on our ReadTheDocs page

See our installation instructions.

Please report bugs, request features, or ask questions through our issue tracker.

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.

• PR #98: Substance objects may now have components with multiple amount types.
• PR #101: Added support for estimating ExcessMolarVolume measurements from simulations.
• PR #104: typing.Union is now a valid type arguemt to protocol_output and protocol_input.

• PR #94: Fixes exception when testing equality of ProtocolPath objects.
• PR #100: Fixes precision issues when ensuring mole fractions are <= 1.0.
• PR #102: Fixes replicated input for children of replicated protocols.
• PR #105: Fixes excess properties weighting by the wrong mole fractions.
• PR #107: Fixes excess properties being converged to the wrong uncertainty.
• PR #108: Fixes calculating MBAR gradients of reweighted properties.

• PR #98: Substance.get_amount renamed to Substance.get_amounts and now returns an immutable frozenset of Amount objects, rather than a single Amount.
• PR #104: The DivideGradientByScalar, MultiplyGradientByScalar, AddGradients, SubtractGradients and WeightGradientByMoleFraction protocols have been removed. The WeightQuantityByMoleFraction protocol has been renamed to WeightByMoleFraction.

This release contained several public API breaking changes. For the most part, these can be remedied by the follow steps:

• Change all instances of Substance.get_amount to Substance.get_amounts and handle the newly returned frozenset of amounts, rather than the previously returned single amount.

• Replace the now removed protocols as follows:

  • DivideGradientByScalar -> DivideValue
  • MultiplyGradientByScalar -> MultiplyValue
  • AddGradients -> AddValues
  • SubtractGradients -> SubtractValues
  • WeightGradientByMoleFraction -> WeightByMoleFraction
  • WeightQuantityByMoleFraction -> WeightByMoleFraction