From 9230ef96a5f214fa3ad51b984a04f876b4fe3ef8 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Florian=20J=C3=B6rg?= <55591602+florianjoerg@users.noreply.github.com> Date: Fri, 23 Feb 2024 18:47:05 +0100 Subject: [PATCH] add boxl parameter for dry_updates --- protex/tests/test_update.py | 1 + 1 file changed, 1 insertion(+) diff --git a/protex/tests/test_update.py b/protex/tests/test_update.py index 8db65e3c..bc21638c 100644 --- a/protex/tests/test_update.py +++ b/protex/tests/test_update.py @@ -974,6 +974,7 @@ def test_dry_updates(caplog): update = NaiveMCUpdate(ionic_liquid) # initialize state update class state_update = StateUpdate(update) + state_update.boxl = ionic_liquid.boxlength.value_in_unit(nanometers) ionic_liquid.simulation.minimizeEnergy(maxIterations=200) ionic_liquid.simulation.step(200)