From 284d6657858691b5c8f174ecab3a204597878461 Mon Sep 17 00:00:00 2001 From: "Matthew W. Thompson" Date: Mon, 6 May 2024 15:35:27 -0500 Subject: [PATCH] Update tests for upstream changes --- yammbs/_tests/unit_tests/test_analysis.py | 2 +- yammbs/_tests/unit_tests/test_forcefields.py | 3 +++ 2 files changed, 4 insertions(+), 1 deletion(-) diff --git a/yammbs/_tests/unit_tests/test_analysis.py b/yammbs/_tests/unit_tests/test_analysis.py index 43981a1..8af286f 100644 --- a/yammbs/_tests/unit_tests/test_analysis.py +++ b/yammbs/_tests/unit_tests/test_analysis.py @@ -38,7 +38,7 @@ def test_rmsd(self, allicin, conformers): target=conformers[0], ) - assert last_first == first_last + assert last_first == pytest.approx(first_last) def test_tfd(self, allicin, conformers): # Passing the same conformers should return 0.0 diff --git a/yammbs/_tests/unit_tests/test_forcefields.py b/yammbs/_tests/unit_tests/test_forcefields.py index a5e3a11..0e545a6 100644 --- a/yammbs/_tests/unit_tests/test_forcefields.py +++ b/yammbs/_tests/unit_tests/test_forcefields.py @@ -17,6 +17,9 @@ def test_smirnoff_basic(molecule): assert system.getNumParticles() == molecule.n_atoms +@pytest.mark.skip( + reason="Needs live GAFF support in `openmmforcefields", +) def test_gaff_basic(molecule): system = _gaff(molecule, "gaff-2.11")