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34 changes: 34 additions & 0 deletions docs/CHANGELOG.rst
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Expand Up @@ -4,6 +4,40 @@ Changelog

.. current developments

v1.12.0
====================

This release incorporates changes made to the OpenFE Ecosystem with the following releases:
* `cinnabar v0.6.0 <https://cinnabar.openfree.energy/en/latest/CHANGELOG.html#v0-6-0>`_
* `konnektor v0.4.0 <https://konnektor.openfree.energy/en/latest/CHANGELOG.html#v0-4-0>`_
* `kartograf v2.0 <https://kartograf.openfree.energy/en/latest/CHANGELOG.html#v2-0>`_
* `Lomap v3.3.0 <https://lomap.openfree.energy/en/latest/CHANGELOG.html#v3-3-0>`_
* `openfe_analysis v0.5.0 <https://openfe-analysis.readthedocs.io/en/latest/CHANGELOG.html#v0-5-0>`_

**Added:**

* Added CLI reference documentation for ``openfe test`` and ``openfe view-ligand-network`` (`PR #2017 <https://github.com/OpenFreeEnergy/openfe/pull/2017>`_).
* Added structural analysis to the SepTop protocol. Results are saved as NPZ files and plots are generated automatically.
Analysis settings for SepTop are configurable via ``MultiStateAnalysisSettings`` (`PR #1982 <https://github.com/OpenFreeEnergy/openfe/pull/1982>`_).

**Changed:**

* AFE Protocols (``AbsoluteBindingProtocol`` and ``AbsoluteSolvationProtocol``) now assign a single uuid for all ``ProtocolUnits`` in a repeat rather than separating the uuid by legs of the transformation (`PR #1948 <https://github.com/OpenFreeEnergy/openfe/pull/1948>`_).
* Absolute free energy predictions generated using the gather CLI command are now sorted by ligand name (`PR #1989 <https://github.com/OpenFreeEnergy/openfe/pull/1989>`_).
* Improved alchemical charge correction to support explicitly solvated systems (``SolvatedPDBComponent`` and ``ProteinMembraneComponent``) by determining ion parameters from the forcefield if not present in the topology (`PR #1978 <https://github.com/OpenFreeEnergy/openfe/pull/1978>`_).
* A warning is no longer raised by Hybrid Topology Protocols for mappings with element changes in core atoms (`Issue #1961 <https://github.com/OpenFreeEnergy/openfe/issues/1961>`_).
* The ``RelativeHybridTopologyProtocol`` and ``SepTopProtocol`` now return an unbiased estimate of the standard deviation via the ``get_uncertainty`` method, reported uncertainties are expected to be larger than before (`PR #2000 <https://github.com/OpenFreeEnergy/openfe/pull/2000>`_).

**Deprecated:**

* ``LigandNetwork.to_rbfe_alchemical_network()`` has been deprecated and will be removed in gufe v1.13.0 (`PR #793 <https://github.com/OpenFreeEnergy/gufe/pull/793>`_).

**Removed:**

* Removed ``openfe.setup.atom_mapping.PersesAtomMapper`` and ``openfe.setup.atom_mapping.default_perses_scorer`` (`PR #1943 <https://github.com/OpenFreeEnergy/openfe/pull/1943>`_).



v1.11.1
====================

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2 changes: 1 addition & 1 deletion docs/conf.py
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else:
repo = git.Repo.clone_from(
"https://github.com/OpenFreeEnergy/ExampleNotebooks.git",
branch="2026.04.28",
branch="2026.06.29",
to_path=example_notebooks_path,
)
except Exception as e:
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