File: test_ace.py

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python-ase 3.26.0-3
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# fmt: off
from ase import Atoms
from ase.calculators.acemolecule import ACE


def test_ace(ace_factory):
    label = "test"
    mol = Atoms('H2', [(0, 0, 0), (0, 0, 0.7)])
    basic = [dict(Cell='5.0')]
    ace = ACE(label=label, BasicInformation=basic)
    mol.calc = ace
    forces = mol.get_forces()
    print(forces)