import pytest from ase.build import bulk from mlip_arena.models.utils import MLIPEnum from mlip_arena.tasks.eos.run import fit as EOS atoms = bulk("Cu", "fcc", a=3.6) @pytest.mark.parametrize("model", [MLIPEnum["MACE-MP(M)"]]) def test_eos(model: MLIPEnum): """ Test EOS prefect workflow with a simple cubic lattice. """ 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, ) print(result) assert isinstance(result["K"], float)