From dfdf3eac8bb40434b607dde8415ffa088cea97ec Mon Sep 17 00:00:00 2001 From: Johannes Karwounopoulos <72743318+JohannesKarwou@users.noreply.github.com> Date: Thu, 11 Jan 2024 10:46:44 +0100 Subject: [PATCH] Update analysis.py --- transformato/analysis.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/transformato/analysis.py b/transformato/analysis.py index 60deb7ac..2ac4edca 100644 --- a/transformato/analysis.py +++ b/transformato/analysis.py @@ -704,7 +704,7 @@ def free_energy_differences(self, env="vacuum"): def free_energy_overlap(self, env="vacuum"): """overlap of lambda states""" try: - r = self.mbar_results[env].computeOverlap(return_dict=True)["matrix"] + r = self.mbar_results[env].compute_overlap()["matrix"] except KeyError: raise KeyError(f"Free energy overlap not obtained for : {env}")