From 980199c1d6e35f696b4e4a9a1b98bfca1ddd21f3 Mon Sep 17 00:00:00 2001 From: richard gowers Date: Tue, 30 Jan 2024 14:27:16 +0000 Subject: [PATCH] fix hack on RelativeAlchemicalNetworkPlanner can't modify a frozen settings object and copy.deepcopy won't unfreeze it --- .../relative_alchemical_network_planner.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py b/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py index 3b34aa511..4299de44e 100644 --- a/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py +++ b/openfe/setup/alchemical_network_planner/relative_alchemical_network_planner.py @@ -207,7 +207,7 @@ def _build_transformation( transformation_name = self.name + "_" + stateA.name + "_" + stateB.name # Todo: Another dirty hack! - START - protocol_settings = copy.deepcopy(transformation_protocol.settings) + protocol_settings = transformation_protocol.settings.unfrozen_copy() if "vacuum" in transformation_name: protocol_settings.system_settings.nonbonded_method = "nocutoff"