0.0.4 Initial Support for Non-SMIRNOFF FFs

This release adds initial support for estimating property data sets using force fields
not based on the SMIRNOFF specification. In particular, initial AMBER force field support
has been added, along with a protocol which applies said force fields using tleap.

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.

New Features

• PR #96: Adds a mechanism for specifying force fields not in the SMIRNOFF spec.
• PR #99: Adds support for applying AMBER force field parameters through tleap
• PR #111: Protocols now stream trajectories from disk, rather than pre-load the whole thing.
• PR #112: Specific types of protocols can now be easily be replaced using WorkflowOptions.
• PR #117: Adds support for converting PhysicalPropertyDataSet objects to pandas.DataFrame.

Bugfixes

• PR #115: Fixes caching data for substances whose smiles contain forward slashes.
• PR #116: Fixes inconsistent mole fraction rounding.

Breaking Changes

• PR #96: The PropertyEstimatorClient.request_estimate(force_field=... argument has been renamed to force_field_source.

Migration Guide

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

• Change all instances of PropertyEstimatorClient.request_estimate(force_field=...) to PropertyEstimatorClient.request_estimate(force_field_source=...)