Release History
===============

Releases will eventually follow the ``major.minor.micro`` scheme recommended by
`PEP440 <https://www.python.org/dev/peps/pep-0440/#final-releases>`_, 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

All early releases however will simply recieve a ``micro`` version bump regardless of
how major the changes may be.

0.0.6 - Solvation Free Energies
-------------------------------

This release centers around two key changes - 

i) 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.
ii) 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 <https://github.com/openforcefield/propertyestimator/pull/110>`_: Cleanup and refactor of protocol classes.
* PR `#125 <https://github.com/openforcefield/propertyestimator/pull/125>`_: Support for PBS based HPC clusters.
* PR `#127 <https://github.com/openforcefield/propertyestimator/pull/127>`_: Adds a basic workflow for estimating solvation free energies with `YANK <http://getyank.org/latest/>`_.
* PR `#130 <https://github.com/openforcefield/propertyestimator/pull/130>`_: Adds a cleaner mechanism for restarting simulations from checkpoints.
* PR `#134 <https://github.com/openforcefield/propertyestimator/pull/134>`_: Update to a more stable dask version.

Bugfixes
""""""""

* PR `#128 <https://github.com/openforcefield/propertyestimator/pull/128>`_: Removed the defunct dask backend `processes` kwarg.
* PR `#133 <https://github.com/openforcefield/propertyestimator/pull/133>`_: Fix for tests failing on MacOS due to `travis` issues.


Breaking Changes
""""""""""""""""

* PR `#130 <https://github.com/openforcefield/propertyestimator/pull/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 <https://github.com/openforcefield/propertyestimator/pull/119>`_: Fixes gather task merging.
* PR `#121 <https://github.com/openforcefield/propertyestimator/pull/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 <https://github.com/openforcefield/propertyestimator/pull/96>`_: Adds a mechanism for specifying force fields not in the ``SMIRNOFF`` spec.
* PR `#99 <https://github.com/openforcefield/propertyestimator/pull/99>`_: Adds support for applying ``AMBER`` force field parameters through ``tleap``
* PR `#111 <https://github.com/openforcefield/propertyestimator/pull/111>`_: Protocols now stream trajectories from disk, rather than pre-load the whole thing.
* PR `#112 <https://github.com/openforcefield/propertyestimator/pull/112>`_: Specific types of protocols can now be easily be replaced using ``WorkflowOptions``.
* PR `#117 <https://github.com/openforcefield/propertyestimator/pull/117>`_: Adds support for converting ``PhysicalPropertyDataSet`` objects to ``pandas.DataFrame``.

Bugfixes
""""""""

* PR `#115 <https://github.com/openforcefield/propertyestimator/pull/115>`_: Fixes caching data for substances whose smiles contain forward slashes.
* PR `#116 <https://github.com/openforcefield/propertyestimator/pull/116>`_: Fixes inconsistent mole fraction rounding.

Breaking Changes
""""""""""""""""

* PR `#96 <https://github.com/openforcefield/propertyestimator/pull/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 <https://github.com/openforcefield/propertyestimator/pull/98>`_: ``Substance`` objects may now have components with multiple amount types.
* PR `#101 <https://github.com/openforcefield/propertyestimator/pull/101>`_: Added support for estimating ``ExcessMolarVolume`` measurements from simulations.
* PR `#104 <https://github.com/openforcefield/propertyestimator/pull/104>`_: ``typing.Union`` is now a valid type arguemt to ``protocol_output`` and ``protocol_input``.

Bugfixes
""""""""

* PR `#94 <https://github.com/openforcefield/propertyestimator/pull/94>`_: Fixes exception when testing equality of ``ProtocolPath`` objects.
* PR `#100 <https://github.com/openforcefield/propertyestimator/pull/100>`_: Fixes precision issues when ensuring mole fractions are `<= 1.0`.
* PR `#102 <https://github.com/openforcefield/propertyestimator/pull/102>`_: Fixes replicated input for children of replicated protocols.
* PR `#105 <https://github.com/openforcefield/propertyestimator/pull/105>`_: Fixes excess properties weighting by the wrong mole fractions.
* PR `#107 <https://github.com/openforcefield/propertyestimator/pull/107>`_: Fixes excess properties being converged to the wrong uncertainty.
* PR `#108 <https://github.com/openforcefield/propertyestimator/pull/108>`_: Fixes calculating MBAR gradients of reweighted properties.

Breaking Changes
""""""""""""""""

* PR `#98 <https://github.com/openforcefield/propertyestimator/pull/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 <https://github.com/openforcefield/propertyestimator/pull/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 <https://github.com/openforcefield/propertyestimator/pull/90>`_: Fixes merging gradient protocols with
  the same id.
* PR `#92 <https://github.com/openforcefield/propertyestimator/pull/92>`_: Fixes replicating protocols for more
  than 10 template values.
* PR `#93 <https://github.com/openforcefield/propertyestimator/pull/93>`_: Fixes ``ConditionalGroup`` objects losing
  their conditions input.

0.0.1 - Initial Release
-----------------------

The initial pre-alpha release of the framework.
