gsoc-1

package/CHANGELOG

@@ -14,6 +14,27 @@ The rules for this file:
 
 
 -------------------------------------------------------------------------------
+03/27/23 lunamorrow
+
+ * 2.8.1
+
+Fixes
+
+Enhancements
+  * modernise `HydrogenBondAnalysis` to use `AtomGroups` as objects internally 
+    instead of selection strings
+
+Changes
+  * `guess_acceptors`, `guess_hydrogens` and `guess_donators` no longer return
+    selection strings (return `AtomGroups`instead)
+  * `_prepare` and `_single_frame` no longer pass selection strings to other
+    class methods (pass `AtomGroups` instead)
+
+Deprecations
+  * Selection string return of `guess_acceptors`, `guess_hydrogens` and 
+    `guess_donators` has been deprecated in favour of return of `AtomGroups`
+    and will removed in removed in version 3.0.0 (PR #4533)
+
 ??/??/?? IAlibay, HeetVekariya, marinegor, lilyminium, RMeli,
          ljwoods2, aditya292002, pstaerk, PicoCentauri, BFedder,
          tyler.je.reddy

package/MDAnalysis/analysis/hydrogenbonds/hbond_analysis.py

@@ -710,7 +710,7 @@ def _prepare(self):
         self.results.hbonds = [[], [], [], [], [], []]
 
         # Set unpaired acceptor and hydrogen AtomGroups
-        self.acceptors_ag = self.guess_acceptors() #do i need this?
+        self.acceptors_ag = self.guess_acceptors() #NOTE: do I need this?
         self.hydrogens_ag = self.guess_hydrogens()
         self.donors_ag = self.guess_donors()