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import pytest
from ase.lattice.cubic import FaceCenteredCubic
@pytest.fixture
def lattice_params():
lattice_params = {}
lattice_params["size"] = (2, 2, 2)
lattice_params["latticeconstant"] = 3.52
lattice_params["symbol"] = "Ni"
lattice_params["pbc"] = True
return lattice_params
@pytest.mark.calculator_lite
@pytest.mark.calculator("lammpslib")
def test_lammpslib_change_cell_bcs(factory, lattice_params, calc_params_NiH):
"""Test that a change in unit cell boundary conditions is
handled correctly by lammpslib"""
atoms = FaceCenteredCubic(**lattice_params)
calc = factory.calc(**calc_params_NiH)
atoms.calc = calc
energy_ppp_ref = -142.400000403
energy_ppp = atoms.get_potential_energy()
print("Computed energy with boundary ppp = {}".format(energy_ppp))
assert energy_ppp == pytest.approx(energy_ppp_ref, rel=1e-4)
atoms.set_pbc((False, False, True))
energy_ssp_ref = -114.524625705
energy_ssp = atoms.get_potential_energy()
print("Computed energy with boundary ssp = {}".format(energy_ssp))
assert energy_ssp == pytest.approx(energy_ssp_ref, rel=1e-4)
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