Merge pull request #135 from OpenFreeEnergy/release_prep_0.5.0

0.5.0 release prep

Author: atravitz

cinnabar/plotting.py

@@ -55,13 +55,13 @@ def _master_plot(
         name of method associated with results, e.g. 'perses'
     target_name : string, optional
         name of system for results, e.g. 'Thrombin'
-    quantity : str, default = '$\Delta \Delta$ G'
+    quantity : str, default = '$\\Delta \\Delta$ G'
         metric that is being plotted
     xlabel : str, default = 'Experimental'
         label for xaxis
     ylabel : str, default = 'Calculated'
         label for yaxis
-    units : str, default = r'$\mathrm{kcal\,mol^{-1}}$'
+    units : str, default = r'$\\mathrm{kcal\\,mol^{-1}}$'
         string value of units to label axis
     guidelines : bool, default = True
         toggles plotting of grey 0.5 and 1 kcal/mol error zone

docs/changelog.rst

@@ -8,6 +8,22 @@ This section lists features and improvements of note in each release.
 
 The full release history can be viewed `at the GitHub cinnabar releases page <https://github.com/OpenFreeEnergy/cinnabar/releases>`_.
 
+0.5.0
+=====
+
+**Added:**
+
+* Added support for python 3.13.
+* Vendored ``openff-models`` (PR `#131 <https://github.com/OpenFreeEnergy/cinnabar/pull/131>`_).
+* Adding operator now available in ``FEMap``, i.e. you can add ``FEMap`` instances using ``+`` (PR `#114 <https://github.com/OpenFreeEnergy/cinnabar/pull/114>`_).
+
+
+**Changed:**
+
+* ``FEMap`` instances no longer allow ``.graph`` to be accessed directly, and instead use ``to_networkx()`` and ``from_networkx()`` methods (PR `#112 <https://github.com/OpenFreeEnergy/cinnabar/pull/112>`_).
+* Scatter plots markers now have edge outlines for clearer visibility (PR `#113 <https://github.com/OpenFreeEnergy/cinnabar/pull/113>`_).
+
+
 0.2.1 - Release
 ---------------