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import pytest
from ase import Atoms
from mlip_arena.models import MLIPEnum
from requests import HTTPError
from huggingface_hub.errors import LocalTokenNotFoundError
@pytest.mark.parametrize("model", MLIPEnum)
def test_calculate(model: MLIPEnum):
if model.name == "ALIGNN":
pytest.xfail("ALIGNN has poor file download mechanism")
if model.name == "ORB":
pytest.xfail("Orbital Materials deprecated the model a month after its premature release in favor of ORBv2")
try:
calc = MLIPEnum[model.name].value()
except (LocalTokenNotFoundError, HTTPError):
# Gracefully skip the test if HF_TOKEN is not available
pytest.skip("Skipping test because HF_TOKEN is not available for downloading the model.")
atoms = Atoms(
"OO",
positions=[[0, 0, 0], [1.5, 0, 0]],
cell=[10, 10 + 0.001, 10 + 0.002],
pbc=True,
)
atoms.calc = calc
print(atoms.get_potential_energy())
assert isinstance(atoms.get_potential_energy(), float)
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