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Update CHANGELOG for the 2024.3.1 release.
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lohedges committed Dec 4, 2024
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Expand Up @@ -12,22 +12,30 @@ Development was migrated into the
`OpenBioSim <https://github.com/openbiosim>`__
organisation on `GitHub <https://github.com/openbiosim/sire>`__.

`2024.4.0 <https://github.com/openbiosim/sire/compare/2024.3.0...2024.4.0>`__ - December 2024
`2024.3.1 <https://github.com/openbiosim/sire/compare/2024.3.0...2024.3.1>`__ - December 2024
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* Please add an item to this CHANGELOG for any new features or bug fixes when creating a PR.
* Fixed instantiaton of ``QByteArray`` in ``Sire::Mol::Frame::toByteArray`` and count bytes with ``QByteArray::size``.

* Increase timeout before terminating ``QThread`` objects during ``PageCache`` cleanup.

* Expose missing ``timeout`` kwarg in :meth:`dynamics.minimise()` method.

* Expose missing ``include_constrained_energies`` kwarg in minimisation function.

* Make minimisation function settings consistent across API.
* Reload TorchQMForce module if OpenMM platform changes.
* Fix calculation of non-equilibrium work when starting from QM state.
* Fix stereochemistry in RDKit molecule conversion.

* Reload ``TorchQMForce`` module if OpenMM platform changes.

* Fixed calculation of non-equilibrium work when starting from QM state.

* Fixed stereochemistry in RDKit molecule conversion.

* Fixed :func:`sire.restraints.get_standard_state_correction` to be consistent with the definition of
the "force constanst" as ``F = 2 ** k ** x`` (rather than ``F = k ** x``). Updated docstrings and
restraints documentation to make it clear how the force constants are defined.
* Fix thread safety issue in Sire OpenMM minimiser.

* Fixed thread safety issue in Sire OpenMM minimiser.

`2024.3.0 <https://github.com/openbiosim/sire/compare/2024.2.0...2024.3.0>`__ - October 2024
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