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# flake8: noqa
import inspect
import pytest
import numpy as np
from ase import Atoms
from ase.io import read, iread
@pytest.fixture
def outcar(datadir):
return datadir / 'vasp' / 'OUTCAR_example_1'
@pytest.fixture
def atoms(outcar):
return read(outcar, index=-1)
@pytest.fixture
def calc(atoms):
return atoms.calc
def test_vasp_out(outcar):
tol = 1e-6
a1 = read(outcar, index=-1)
assert isinstance(a1, Atoms)
assert np.isclose(a1.get_potential_energy(force_consistent=True),
-68.22868532,
atol=tol)
assert np.isclose(a1.get_potential_energy(force_consistent=False),
-68.23102426,
atol=tol)
a2 = read(outcar, index=':')
assert isinstance(a2, list)
assert isinstance(a2[0], Atoms)
assert len(a2) == 1
gen = iread(outcar, index=':')
assert inspect.isgenerator(gen)
for fc in (True, False):
for a3 in gen:
assert isinstance(a3, Atoms)
assert np.isclose(a3.get_potential_energy(force_consistent=fc),
a1.get_potential_energy(force_consistent=fc),
atol=tol)
def test_vasp_out_kpoints(calc):
assert calc.get_number_of_spins() == 2
assert len(calc.kpts) == 2
assert len(calc.get_occupation_numbers()) == 128
assert len(calc.get_eigenvalues()) == 128
@pytest.mark.parametrize('kpt, spin, n, eps_n, f_n',
[(0, 0, 98, -3.7404, 0.50014),
(0, 1, 82, -3.7208, 0.33798),
(0, 1, 36, -4.9193, 1.0)])
def test_vasp_kpt_value(calc, kpt, spin, n, eps_n, f_n):
# Test a few specific k-points we read off from the OUTCAR file
assert np.isclose(calc.get_occupation_numbers(kpt=kpt, spin=spin)[n], f_n)
assert np.isclose(calc.get_eigenvalues(kpt=kpt, spin=spin)[n], eps_n)
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