Release prep v1.5.0

docs/CHANGELOG.rst

@@ -4,6 +4,38 @@ Changelog
 
 .. current developments
 
+v1.5.0
+====================
+This release includes support for openmm 8.2 and numpy v2. Checkpoint interval default frequency has changed, resulting in much smaller file sizes. There are also a few minor changes as a result of migrating to use **konnektor** as the backend for many network generators. 
+
+
+**Added:**
+
+* Added support for openmm 8.2 (`PR #1366 <https://github.com/OpenFreeEnergy/openfe/pull/1366>`_)
+* Added optional ``n_processes`` (number of parallel processes to use when generating the network) arguments for network planners (`PR #927 <https://github.com/OpenFreeEnergy/openfe/pull/927>`_).
+* Added optional ``progress`` (whether to show progress bar) for ``openfe.setup.ligand_network_planning.generate_radial_network`` (default= ``False``, such that there is no default behavior change)(`PR #927 <https://github.com/OpenFreeEnergy/openfe/pull/927>`_).
+* Added compatibility for numpy v2 (`PR #1260 <https://github.com/OpenFreeEnergy/openfe/pull/1260>`_).
+
+**Changed:**
+
+* The checkpoint interval default frequency has been increased to every
+  nanosecond. ``real_time_analysis_interval`` no longer needs to be divisible
+  by the checkpoint interval, allowing users of the ``HybridTopologyProtocol``
+  and ``AbsoluteSolvationProtocol`` to write checkpoints less frequently and
+  yielding smaller file sizes.
+* `konnektor <https://konnektor.openfree.energy/en/latest/>`_ is now used as the backend for all network generation (`PR #927 <https://github.com/OpenFreeEnergy/openfe/pull/927>`_).
+* ``openfe.setup.ligand_network_planning.generate_maximal_network`` now returns the *best* mapping for each edge, rather than *all possible* mappings for each edge. If multiple mappers are passed but no scorer, the first mapper passed will be used, and a warning will be raised (`PR #927 <https://github.com/OpenFreeEnergy/openfe/pull/927>`_).
+
+**Fixed:**
+
+* Absolute free energy calculations (e.g. ``AbsoluteSolvationProtocol``) now
+  correctly pass the equilibrated box vectors to the alchemical simulation.
+  In the past default vectors were used, which in some cases led to random
+  crashes due to an abrupt volume change. We do not believe that this
+  significantly affected free energy results (`PR #1275 <https://github.com/OpenFreeEnergy/openfe/pull/1275>`_).
+
+
+
 v1.4.0
 ====================