diff --git a/CHANGES b/CHANGES index 8f7deec7..d11fc903 100644 --- 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 index f02bc10e..8edd8568 100644 --- 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