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# fmt: off
import numpy as np
import pytest
from ase.build import bulk, fcc111
from ase.calculators.fd import (
calculate_numerical_forces,
calculate_numerical_stress,
)
@pytest.mark.calculator('eam')
@pytest.mark.calculator_lite()
def test_eam_run(factory):
with open(f'{factory.factory.potentials_path}/Pt_u3.eam') as fd:
eam = factory.calc(potential=fd, form='eam', elements=['Pt'])
slab = fcc111('Pt', size=(4, 4, 2), vacuum=10.0)
slab.calc = eam
assert abs(-164.277599313 - slab.get_potential_energy()) < 1E-8
assert abs(6.36379627645 - np.linalg.norm(slab.get_forces())) < 1E-8
@pytest.mark.parametrize('with_elements', (False, True))
@pytest.mark.parametrize(
'potential',
('Pt_u3.eam', 'NiAlH_jea.eam.alloy', 'NiAlH_jea.eam.fs', 'AlCu.adp'),
)
@pytest.mark.calculator('eam')
@pytest.mark.calculator_lite()
def test_read_potential(factory, potential: str, with_elements: bool):
"""Test if the potential can be read without errors."""
element = potential[:2]
potential = f'{factory.factory.potentials_path}/{potential}'
if with_elements:
calc = factory.calc(potential=potential, elements=[element])
else:
calc = factory.calc(potential=potential)
atoms = bulk(element)
atoms.calc = calc
atoms.get_potential_energy()
# test forces against numerical forces
forces = atoms.get_forces()
numerical_forces = calculate_numerical_forces(atoms, eps=1e-5)
np.testing.assert_allclose(forces, numerical_forces, atol=1e-5)
# test stress against numerical stress
stress = atoms.get_stress()
numerical_stress = calculate_numerical_stress(atoms, eps=1e-5)
np.testing.assert_allclose(stress, numerical_stress, atol=1e-5)
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