From ef6a56e6461390cb57c956f18da63a7b02402858 Mon Sep 17 00:00:00 2001 From: Stefan Doerr Date: Tue, 10 Dec 2024 12:27:00 +0200 Subject: [PATCH] relax sasa test accuracy for windows builds --- moleculekit/projections/metricsasa.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/moleculekit/projections/metricsasa.py b/moleculekit/projections/metricsasa.py index a4bd1a4..e2b5126 100644 --- a/moleculekit/projections/metricsasa.py +++ b/moleculekit/projections/metricsasa.py @@ -261,7 +261,7 @@ def test_selection_and_filtering(self): ) # Get just the SASA of the 20th atom sasaA = metr.project(self.mol.copy()) assert np.allclose( - sasaA, sasaA_ref[:, [20]], atol=3e-3 + sasaA, sasaA_ref[:, [20]], atol=1e-2 ), "SASA atom selection failed to give same results as without selection" metr = MetricSasa( @@ -269,7 +269,7 @@ def test_selection_and_filtering(self): ) # Get just the SASA of the 20th atom, remove all else sasaA = metr.project(self.mol.copy()) assert not np.allclose( - sasaA, sasaA_ref[:, [20]], atol=3e-3 + sasaA, sasaA_ref[:, [20]], atol=1e-2 ), "SASA filtering gave same results as without filtering. Bad." def test_mappings(self):