Address review comments

alchemistry · Nov 13, 2024 · eb2fa34 · eb2fa34
1 parent 74b8341
commit eb2fa34
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diff --git a/CHANGES b/CHANGES
@@ -17,8 +17,8 @@ The rules for this file:
   * 2.5.0
 
 Enhancements
-  - Parallelise read and preprocess for ABFE workflow. (PR #371)
   - Added matrices for entropy and enthalpy for MBAR (PR #406)
+  - Parallelise read and preprocess for ABFE workflow. (PR #371)
 
 
 09/19/2024 orbeckst, jaclark5

diff --git a/src/alchemlyb/estimators/mbar_.py b/src/alchemlyb/estimators/mbar_.py
@@ -97,6 +97,7 @@ class MBAR(BaseEstimator, _EstimatorMixOut):
         Handle initial estimate, initial_f_k, from bar in the instance
         that not all lambda states represented as column headers are
         represented in the indices of u_nk.
+    .. versionchanged:: 2.5.0
         Added computation of enthalpy and entropy
 
     """
@@ -231,6 +232,8 @@ def fit(self, u_nk, compute_entropy_enthalpy=False):
             self._d_delta_h_.attrs = u_nk.attrs
             self._delta_s_.attrs = u_nk.attrs
             self._d_delta_s_.attrs = u_nk.attrs
+            self._delta_s_.attrs["energy_unit"] = "k"
+            self._d_delta_s_.attrs["energy_unit"] = "k"
 
         return self