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import pytest
from ase.build import bulk
from prefect.testing.utilities import prefect_test_harness
from mlip_arena.models import MLIPEnum
from mlip_arena.tasks.eos.run import fit as EOS
import sys
atoms = bulk("Cu", "fcc", a=3.6)
# @pytest.fixture(autouse=True, scope="session")
# def prefect_test_fixture():
# with prefect_test_harness():
# yield
@pytest.mark.skipif(sys.version_info[:2] != (3,11), reason="avoid prefect race condition on concurrent tasks")
@pytest.mark.parametrize("model", [MLIPEnum["MACE-MP(M)"]])
def test_eos(model: MLIPEnum):
"""
Test EOS prefect workflow with a simple cubic lattice.
"""
with prefect_test_harness():
result = EOS(
atoms=atoms,
calculator_name=model.name,
calculator_kwargs={},
device=None,
optimizer="BFGSLineSearch",
optimizer_kwargs=None,
filter="FrechetCell",
filter_kwargs=None,
criterion=dict(
fmax=0.1,
),
max_abs_strain=0.1,
npoints=6,
)
assert isinstance(result["K"], float)
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