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import pytest
import numpy as np
from ase.io import write
calc = pytest.mark.calculator
@pytest.fixture
def calc_settings():
"""Some simple fast calculation settings"""
return dict(xc='lda',
prec='Low',
algo='Fast',
setups='minimal',
ismear=0,
nelm=1,
sigma=1.,
istart=0,
lwave=False,
lcharg=False)
@calc('vasp')
def test_vasp_co(factory, atoms_co, calc_settings):
"""
Run some VASP tests to ensure that the VASP calculator works. This
is conditional on the existence of the VASP_COMMAND or VASP_SCRIPT
environment variables
"""
def array_almost_equal(a1, a2, tol=np.finfo(type(1.0)).eps):
"""Replacement for old numpy.testing.utils.array_almost_equal."""
return (np.abs(a1 - a2) < tol).all()
co = atoms_co # Aliasing
calc = factory.calc(**calc_settings)
co.calc = calc
en = co.get_potential_energy()
write('vasp_co.traj', co)
# Secondly, check that restart from the previously created VASP output works
calc2 = factory.calc(restart=True)
co2 = calc2.get_atoms()
# Need tolerance of 1e-14 because VASP itself changes coordinates
# slightly between reading POSCAR and writing CONTCAR even if no ionic
# steps are made.
assert array_almost_equal(co.positions, co2.positions, 1e-14)
assert en - co2.get_potential_energy() == pytest.approx(0)
assert array_almost_equal(calc.get_stress(co), calc2.get_stress(co2))
assert array_almost_equal(calc.get_forces(co), calc2.get_forces(co2))
assert array_almost_equal(calc.get_eigenvalues(), calc2.get_eigenvalues())
assert calc.get_number_of_bands() == calc2.get_number_of_bands()
assert calc.get_xc_functional() == calc2.get_xc_functional()
# Cleanup
calc.clean()
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