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"""
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
"""
import numpy as np
import pytest
from ase.io import read
calc = pytest.mark.calculator
@calc('vasp')
def test_main(factory, atoms_co):
# simple test calculation of CO molecule
co = atoms_co # aliasing
calc = factory.calc(xc='LDA',
prec='Low',
algo='Fast',
lorbit=11,
ismear=0,
sigma=1.,
nbands=12,
istart=0,
nelm=3,
lwave=False,
lcharg=False,
ldipol=True)
co.calc = calc
energy = co.get_potential_energy()
forces = co.get_forces()
dipole_moment = co.get_dipole_moment()
# check that parsing of vasprun.xml file works
conf = read('vasprun.xml')
assert conf.calc.parameters['kpoints_generation']
assert conf.calc.parameters['sigma'] == 1.0
assert conf.calc.parameters['ialgo'] == 68
assert energy - conf.get_potential_energy() == 0.0
# Check some arrays
assert np.allclose(conf.get_forces(), forces)
assert np.allclose(conf.get_dipole_moment(), dipole_moment, atol=1e-6)
# Check k-point-dependent properties
assert len(conf.calc.get_eigenvalues(spin=0)) >= 12
assert conf.calc.get_occupation_numbers()[2] == 2
assert conf.calc.get_eigenvalues(spin=1) is None
kpt = conf.calc.get_kpt(0)
assert kpt.weight == 1.
# Perform a spin-polarised calculation
co.calc.set(ispin=2, ibrion=-1)
co.get_potential_energy()
conf = read('vasprun.xml')
assert len(conf.calc.get_eigenvalues(spin=1)) >= 12
assert conf.calc.get_occupation_numbers(spin=1)[0] == 1.
# Cleanup
calc.clean()
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