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Update CHANGELOG for the 2023.4.1 release. [ci skip]
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lohedges committed Dec 14, 2023
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Expand Up @@ -9,6 +9,25 @@ company supporting open-source development of fostering academic/industrial coll
within the biomolecular simulation community. Our software is hosted via the `OpenBioSim`
`GitHub <https://github.com/OpenBioSim/biosimspace>`__ organisation.

`2023.4.1 <https://github.com/openbiosim/biosimspace/compare/2023.4.0...2023.4.1>`_ - Dec 14 2023
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* Make sure ``match_water`` keyword argument is passed to specialised solvation functions (`#190 <https://github.com/OpenBioSim/biosimspace/pull/190>`__).
* Check perturbable molecules for velocities when combining molecules (`#192 <https://github.com/OpenBioSim/biosimspace/pull/192>`__).
* Make sure velocities are double counted when searching for velocity properties when combining molecules (`#197 <https://github.com/OpenBioSim/biosimspace/pull/197>`__).
* Remove redundant ``BioSimSpace.Types.Type.__ne__`` operator (`#201 <https://github.com/OpenBioSim/biosimspace/pull/201>`__).
* Minor internal updates due to Sire API fixes (`#203 <https://github.com/OpenBioSim/biosimspace/pull/203>`__).
* Fixed bug in the BSS Boresch restraint search code (`@fjclark <https://github.com/fjclark>`_) (`#204 <https://github.com/OpenBioSim/biosimspace/pull/204>`__).
* Fixed ``renumber`` option in :meth:`extract <BioSimSpace._SireWrappers.Molecule.extract>` method (`#210 <https://github.com/OpenBioSim/biosimspace/pull/210>`__).
* Add workaround for fixing reconstruction of intrascale matrix in :func:`readPerturbableSystem <BioSimSpace.IO.readPerturbableSystem>` function (`#210 <https://github.com/OpenBioSim/biosimspace/pull/210>`__).
* Remove incorrect ``try_import`` statement in metadynamics driver script and make sure that global parameters in OpenMM script are unique (`#217 <https://github.com/OpenBioSim/biosimspace/pull/217>`__).
* Ensure the existing trajectory backend is used when getting the number of trajectory frames from a running process (`#219 <https://github.com/OpenBioSim/biosimspace/pull/219>`__).
* Fixed setting of ``igb`` config parameter for PMEMD simulations (`@annamherz <https://github.com/annamherz>`_) (`#220 <https://github.com/OpenBioSim/biosimspace/pull/220>`__).
* Make sure AMBER restraint mask matches all hydrogen atoms (`#222 <https://github.com/OpenBioSim/biosimspace/pull/222>`__).
* Ensure all searches for disulphide bonds are convert to a ``SelectorBond`` object (`#224 <https://github.com/OpenBioSim/biosimspace/pull/224>`__).
* Fix injection of custom commands into ``LEaP`` script (`#226 <https://github.com/OpenBioSim/biosimspace/pull/226>`__).


`2023.4.0 <https://github.com/openbiosim/biosimspace/compare/2023.3.1...2023.4.0>`_ - Oct 13 2023
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