tests/test_eos.py

import sys

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

atoms = bulk("Cu", "fcc", a=3.6)

@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)