diff --git a/docs/changelog.rst b/docs/changelog.rst index a88f3b8c8..e6d4e5a0f 100644 --- a/docs/changelog.rst +++ b/docs/changelog.rst @@ -8,6 +8,25 @@ This section lists features and improvements of note in each release. The full release history can be viewed `at the GitHub perses releases page `_. +0.10.1 - Release +---------------- + +Bugfix release. + +Bugfixes +^^^^^^^^ +- Bug when trying to use the new ``RESTCapableHybridTopologyFactory`` in the small molecule pipeline -- fixed by not specifying a protocol, hence allowing the ``HybridCompatibilityMixin`` object to automatically handle it. Issue `#1039 `_ (PR `#1045 `_) +- Bug in ``create_endstates_from_real_systems()`` -- fixed by setting the global parameters for valence forces to the appropriate endstate. Also added tyk2 transformation test. Issue `#1041 `_ (PR `#1050 `_). +- Bug in the ``RESTCapableHybridTopologyFactory`` lifting expression -- fixed by separating the cutoff distance from the lifting distance. (PR `#1046 `_) +- Fix bug in ``RelativeFEPSetup`` that prevents user from controlling the padding when solvating for solvent phase calculations. (PR `#1053 `_) +- Bug in ``test_unsampled_endstate_energies_GPU`` and ``test_RESTCapableHybridTopologyFactory_energies_GPU`` -- fixed by removing unit-less ``rest_radius`` argument and using default instead. (PR `#1057 `_) + +Enhancements +^^^^^^^^^^^^ +- Add flag ``transform_waters_into_ions_for_charge_changes`` for disabling the introduction of a counterion for charge changing transformations. Issue `#1004 `_ (PR `#1030 `_) +- Perses output yaml file now adds timestamp and ligands names information (for old and new ligands). Issue `#998 `_ (PR `#1052 `_). +- Protein mutation repex internal consistency tests to ensure convergence. So far only testing neutral transformations. Issue `#1044 `_ (PR `#1054 `_). + 0.10.0 - Release ----------------