From 2322a598901e0e4d19a9401dcea88c2e1aee63ed Mon Sep 17 00:00:00 2001 From: esoteric-ephemera Date: Tue, 26 Nov 2024 07:36:45 -0800 Subject: [PATCH] add small MLFF test --- tests/forcefields/test_utils.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/tests/forcefields/test_utils.py b/tests/forcefields/test_utils.py index 023482ea2d..b43eb6ff06 100644 --- a/tests/forcefields/test_utils.py +++ b/tests/forcefields/test_utils.py @@ -4,6 +4,12 @@ from atomate2.forcefields.utils import ase_calculator +@pytest.mark.parametrize(("force_field"), [mlff.value for mlff in MLFF]) +def test_mlff(force_field: str): + mlff = MLFF(force_field) + assert mlff == MLFF(str(mlff)) == MLFF(str(mlff).split(".")[-1]) + + @pytest.mark.parametrize(("force_field"), ["CHGNet", "MACE"]) def test_ext_load(force_field: str): decode_dict = {