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Release/v1.9.0 (#765)
* Release/v1.7.1 (#672) * Replace pprint with model_dump in _ipython_display_ of SettingsBaseModel (#653) * min pin rdkit (#665) * fix msgpack `pint.errors.OffsetUnitCalculusError` when defining in celsius (#666) * add test that breaks * add fix * add news * Added Protocol how-to doc (#594) * Seeded protocol how-to * Finished document, with substantial help from Claude * Apply suggestions from code review Co-authored-by: Alyssa Travitz <31974495+atravitz@users.noreply.github.com> * Changes from @atravitz review * Fix sphinx build warning * Apply suggestion from @IAlibay Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> * Edits from review comments * Added additional notes on Settings objects to protocol how-to * Added additional notes to protocol how-to step 2 * Added more realism to ProtocolResult implementation in Protocol how-to * Added serialization concept doc giving supported types * Added link to serialization concept doc in tokenizable concept doc * Added additional notes for ProtocolUnits in Protocol how-to * Reworked ProtocolUnits example in Protocol how-to; made changes elsewhere to accommodate * Addressed remaining reviwe comments * precommit * add serialization to index --------- Co-authored-by: Alyssa Travitz <31974495+atravitz@users.noreply.github.com> Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> Co-authored-by: Alyssa Travitz <alyssa.travitz@omsf.io> * expose GufeToeknizableTestsMixin (#669) * run ci on all branches (#673) * Updated CHANGELOG for 1.7.1 * update changelog --------- Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> Co-authored-by: David L. Dotson <dotsdl@gmail.com> * Updated CHANGELOG for 1.9.0 * add links * Updated CHANGELOG for 1.9.0 * update changelog * Updated CHANGELOG for 1.9.0 * merge and update changelog --------- Co-authored-by: Irfan Alibay <IAlibay@users.noreply.github.com> Co-authored-by: David L. Dotson <dotsdl@gmail.com>
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docs/CHANGELOG.rst

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v1.9.0
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====================
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**Added:**
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* Added a how-to guide for defining a custom ``Component`` (`PR #667 <https://github.com/OpenFreeEnergy/gufe/pull/667>`_).
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* Added a ``.validate()`` method to gufe Components (`PR #732 <https://github.com/OpenFreeEnergy/gufe/pull/732>`_).
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* ``gufe.protocol.protocoldag.execute_DAG`` now has the ability to resume DAG execution by passing in a path for results caching into ``cache_basedir`` (`PR #738 <https://github.com/OpenFreeEnergy/gufe/pull/738>`_).
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* Added two new Components, a ``SolvatedPDBComponent`` for explicitly solvated systems, including periodic box vectors, and a ``ProteinMembraneComponent`` that inherits from ``SolvatedPDBComponent`` and can be used downstream for type checking of solvated protein membrane appropriate settings (`PR #635 <https://github.com/OpenFreeEnergy/gufe/pull/635>`_).
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* Added a ``ComponentValidationError`` type to be used specifically when ``Component.validate()`` fails (`PR #766 <https://github.com/OpenFreeEnergy/gufe/pull/766>`_).
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**Changed:**
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* Sped up the counting of the number of water molecules in a SolvatedPDBComponent (`PR #751 <https://github.com/OpenFreeEnergy/gufe/pull/751>`_).
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* ``amber/lipid17_merged.xml`` is now defined by default in forcefield list in :class:`OpenMMSystemGeneratorFFSettings` (`PR #767 <https://github.com/OpenFreeEnergy/gufe/pull/767>`_).
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v1.8.0
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====================
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news/add_component_howto.rst

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news/component_errors.rst

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news/component_validate.rst

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news/lipids-ff.rst

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news/resuming.rst

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news/solvatedpdbcomponent.rst

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news/speedup_tests_solpdbc.rst

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