# Release History

Releases follow the `major.minor.micro` scheme recommended by PEP440, where

- `major` increments denote a change that may break API compatibility with previous `major` releases

- `minor` increments add features but do not break API compatibility

- `micro` increments represent bugfix releases or improvements in documentation

## 0.1.0 - OpenFF Evaluator

Introducing the OpenFF Evaluator! The release marks a significant milestone in the development of this project, and constitutes an almost full redesign of the framework with a focus on stability and ease of use.

Note: because of the extensive changes made throughout the entire framework, this release should almost be considered as an entirely new package. No files produced by previous versions of this will work with this new release.

### Clearer Branding

First and foremost, this release marks the complete rebranding from the previously named propertyestimator to the new openff-evaluator package. This change is accompanied by the introduction of a new `openff` namespace for the package, signifying it’s position in the larger Open Force Field infrastructure and piplelines.

What was previously:

    import propertyestimator

now becomes:

    import openff.evaluator

The rebranded package is now shipped on `conda` under the new name of `openff-evaluator`:

    conda install -c conda-forge -c omnia openff-evaluator

### Markedly Improved Documentation

In addition, the release includes for the first time a significant amount of documentation for using the `framework and it's features`_ as well as a collection of user focused tutorials which can be ran directly in the browser.

### Support for RDKit

This release almost entirely removes the dependence on OpenEye thanks to support for RDKit almost universally across the framework.

The only remaining instance where OpenEye is still required is for host-guest binding affinity calculations where it is used to perform docking.

### Model Validation

Starting with this release almost all models, range from `PhysicalProperty` entries to `ProtocolSchema` objects, are now heavily validated to help catch any typos or errors early on.

### Batching of Similar Properties

The `EvaluatorServer` now more intelligently attempts to batch properties which may be computed using the same simulations into a single batch to be estimated. While the behaviour was already supported for pure properties in previous, this has now been significantly expanded to work well with mixture properties.

## 0.0.9 - Multi-state Reweighting Fix

This release implements a fix for calculating the gradients of properties being estimated by reweighting data cached from multiple independant simulations.

### Bugfixes

- PR #143: Fix for multi-state gradient calculations.

## 0.0.8 - ThermoML Improvements

This release is centered around cleaning up the ThermoML data set utilities. The main change is that ThermoML archive files can now be loaded even if they don’t contain measurement uncertainties.

### New Features

- PR #142: ThermoML archives without uncertainties can now be loaded.

### Breaking Changes

- PR #142: All ThermoMLXXX classes other than ThermoMLDataSet are now private.

## 0.0.7 - Bug Quick Fixes

This release aims to fix a number of minor bugs.

### Bugfixes

- PR #136: Fix for comparing thermodynamic states with unset pressures.

- PR #138: Fix for a typo in the maximum number of minimization iterations.

## 0.0.6 - Solvation Free Energies

This release centers around two key changes -

1. a general refactoring of the protocol classes to be much cleaner and extensible through the removal of the old stub functions and the addition of cleaner descriptors.

2. the addition of workflows to estimate solvation free energies via the new `SolvationYankProtocol` and `SolvationFreeEnergy` classes.

The implemented free energy workflow is still rather basic, and does not yet support calculating parameter gradients or estimation from cached simulation data through reweighting.

A new table has been added to the documentation to make clear which built-in properties support which features.

### New Features

- PR #110: Cleanup and refactor of protocol classes.

- PR #125: Support for PBS based HPC clusters.

- PR #127: Adds a basic workflow for estimating solvation free energies with YANK.

- PR #130: Adds a cleaner mechanism for restarting simulations from checkpoints.

- PR #134: Update to a more stable dask version.

### Bugfixes

- PR #128: Removed the defunct dask backend processes kwarg.

- PR #133: Fix for tests failing on MacOS due to travis issues.

### Breaking Changes

- PR #130: The `RunOpenMMSimulation.steps` input has now been split into the `steps_per_iteration` and `total_number_of_iterations` inputs.

### Migration Guide

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

- Replace all instances of `run_openmm_simulation_protocol.steps` to `run_openmm_simulation_protocol.steps_per_iteration`

## 0.0.5 - Fix For Merging of Estimation Requests

This release implements a fix for a major bug which caused incorrect results to be returned when submitting multiple estimation requests at the same time - namely, the returned results became jumbled between the different requests. As an example, if a request was made to estimate a data set using the smirnoff99frosst force field, and then straight after with the gaff 1.81 force field, the results of the smirnoff99frosst request may contain some properties estimated with gaff 1.81 and vice versa.

This issue does not affect cases where only a single request was made and completed at a time (i.e the results of the previous request completed before the next estimation request was made).

### Bugfixes

- PR #119: Fixes gather task merging.

- PR #121: Update to distributed 2.5.1.

## 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`.

### 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=...)`

## 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.

### New Features

- 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`.

### Bugfixes

- 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.

### Breaking Changes

- 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`.

### 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 `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`

## 0.0.2 - Replicator Quick Fixes

A minor release to fix a number of minor bugs related to replicating protocols.

### Bugfixes

- PR #90: Fixes merging gradient protocols with the same id.

- PR #92: Fixes replicating protocols for more than 10 template values.

- PR #93: Fixes `ConditionalGroup` objects losing their conditions input.

## 0.0.1 - Initial Release

The initial pre-alpha release of the framework.