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Merge pull request #869 from openforcefield/084-releasenotes
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Final polishing for 0.8.4 releasenotes
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j-wags authored Mar 9, 2021
2 parents c901112 + b1d206a commit 1d322bf
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49 changes: 24 additions & 25 deletions docs/releasehistory.rst
Original file line number Diff line number Diff line change
Expand Up @@ -7,8 +7,21 @@ Releases follow the ``major.minor.micro`` scheme recommended by `PEP440 <https:/
* ``minor`` increments add features but do not break API compatibility
* ``micro`` increments represent bugfix releases or improvements in documentation

0.8.4 - Current development
---------------------------
0.8.4 - Minor feature and bugfix release
----------------------------------------

**This release is intended to be functionally identical to 0.9.1.
The only difference is that it uses the "openforcefield" namespace.**

This release is a final patch for the ``0.8.X`` series of releases of the toolkit, and also marks the last
version of the toolkit which will be imported as ``import openforcefield.XXX`` / ``from openforcefield import XXX``.
From version ``0.9.0`` onwards the toolkit will be importable only as ``import openff.toolkit.XXX`` /
``from openff.toolkit import XXX``.

**Note** This change will also be accompanied by a renaming of the package from ``openforcefield`` to ``openff-toolkit``,
so users need not worry about accidentally pulling in a version with changed imports. Users will have to explicitly
choose to install the ``openff-toolkit`` package once released which will contain the breaking import changes.


New features
""""""""""""
Expand All @@ -25,18 +38,18 @@ New features
implementation which uses RDKit.
- `PR #799 <https://github.com/openforcefield/openff-toolkit/pull/799>`_: Closes
`Issue #746 <https://github.com/openforcefield/openff-toolkit/issues/746>`_ by adding
:py:meth:`Molecule.smirnoff_impropers <openff.toolkit.topology.FrozenMolecule.smirnoff_impropers>`,
:py:meth:`Molecule.amber_impropers <openff.toolkit.topology.FrozenMolecule.amber_impropers>`,
:py:meth:`TopologyMolecule.smirnoff_impropers <openff.toolkit.topology.TopologyMolecule.smirnoff_impropers>`,
:py:meth:`TopologyMolecule.amber_impropers <openff.toolkit.topology.TopologyMolecule.amber_impropers>`,
:py:meth:`Topology.smirnoff_impropers <openff.toolkit.topology.Topology.smirnoff_impropers>`, and
:py:meth:`Topology.amber_impropers <openff.toolkit.topology.Topology.amber_impropers>`.
:py:meth:`Molecule.smirnoff_impropers <openforcefield.topology.FrozenMolecule.smirnoff_impropers>`,
:py:meth:`Molecule.amber_impropers <openforcefield.topology.FrozenMolecule.amber_impropers>`,
:py:meth:`TopologyMolecule.smirnoff_impropers <openforcefield.topology.TopologyMolecule.smirnoff_impropers>`,
:py:meth:`TopologyMolecule.amber_impropers <openforcefield.topology.TopologyMolecule.amber_impropers>`,
:py:meth:`Topology.smirnoff_impropers <openforcefield.topology.Topology.smirnoff_impropers>`, and
:py:meth:`Topology.amber_impropers <openforcefield.topology.Topology.amber_impropers>`.
- `PR #847 <https://github.com/openforcefield/openforcefield/pull/847>`_: Instances of
:py:class:`ParameterAttribute <openff.toolkit.typing.engines.smirnoff.parameters.ParameterAttribute>`
:py:class:`ParameterAttribute <openforcefield.typing.engines.smirnoff.parameters.ParameterAttribute>`
documentation can now specify their docstrings with the optional ``docstring`` argument to the
``__init__()`` method.
- `PR #827 <https://github.com/openforcefield/openff-toolkit/pull/827>`_: The
setter for :py:class:`Topology.box_vectors <openff.toolkit.topology.Topology>` now infers box vectors
setter for :py:class:`Topology.box_vectors <openforcefield.topology.Topology>` now infers box vectors
when box lengths are pass as a list of length 3.

Behavior changed
Expand All @@ -55,7 +68,7 @@ Behavior changed
Bugfixes
""""""""
- `PR #849 <https://github.com/openforcefield/openforcefield/pull/849>`_: Changes
:py:meth:`create_openmm_system <openff.toolkit.typing.engines.smirnoff.ForceField.create_openmm_system>` so
:py:meth:`create_openmm_system <openforcefield.typing.engines.smirnoff.forcefield.ForceFieldcreate_openmm_system>` so
that it no longer uses the conformers on existing reference molecules (if present) to calculate Wiberg
bond orders. Instead, new conformers are always generated during parameterization.
- `PR #838 <https://github.com/openforcefield/openforcefield/pull/838>`_: Corrects spacing of "forcefield" to "force
Expand All @@ -73,20 +86,6 @@ Bugfixes
field. Previously it fell back to a default value of 0.83333. The toolkit may now produce
slightly different energies as a result of this change.

0.9.0 - Namespace Migration
---------------------------

This release marks the transition from the old ``openforcefield`` branding over to its new
identity as ``openff-toolkit``. This change has been made to better represent the role of the
toolkit, and highlight its place in the larger Open Force Field (OpenFF) ecosystem.

From version ``0.9.0`` onwards the toolkit will need to be imported as ``import openff.toolkit.XXX`` and
``from openff.toolkit import XXX``.

API-breaking changes
""""""""""""""""""""
- `PR #803 <https://github.com/openforcefield/openff-toolkit/pull/803>`_: Migrates ``openforcefield``
imports to ``openff.toolkit``.

0.8.3 - Major bugfix release
----------------------------
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