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# fmt: off
import pytest
from ase.build import bulk, molecule
from ase.calculators.espresso import Espresso, EspressoProfile
espresso_versions = [
('6.4.1', """
Program PWSCF v.6.4.1 starts on 5Aug2021 at 11: 2:26
This program is part of the open-source Quantum ESPRESSO suite
"""),
('6.7MaX', """
Program PWSCF v.6.7MaX starts on 1Oct2022 at 16:26:59
This program is part of the open-source Quantum ESPRESSO suite
""")]
@pytest.mark.parametrize('version, txt', espresso_versions)
def test_version(version, txt):
assert EspressoProfile.parse_version(txt) == version
def test_version_integration(espresso_factory):
version = espresso_factory.profile.version()
assert version[0].isdigit()
def verify(calc):
assert calc.get_fermi_level() is not None
assert calc.get_ibz_k_points() is not None
assert calc.get_eigenvalues(spin=0, kpt=0) is not None
assert calc.get_number_of_spins() is not None
assert calc.get_k_point_weights() is not None
@pytest.mark.calculator_lite()
def test_main(espresso_factory):
atoms = bulk('Si')
atoms.calc = espresso_factory.calc()
atoms.get_potential_energy()
verify(atoms.calc)
@pytest.mark.calculator_lite()
def test_smearing(espresso_factory):
atoms = bulk('Cu')
input_data = {'system': {'occupations': 'smearing',
'smearing': 'fermi-dirac',
'degauss': 0.02}}
atoms.calc = espresso_factory.calc(input_data=input_data)
atoms.get_potential_energy()
verify(atoms.calc)
@pytest.mark.calculator_lite()
def test_dipole(espresso_factory):
atoms = molecule('H2O', cell=[10, 10, 10])
atoms.center()
input_data = {'control': {'tefield': True,
'dipfield': True},
'system': {'occupations': 'smearing',
'smearing': 'fermi-dirac',
'degauss': 0.02,
'edir': 3,
'eamp': 0.00,
'eopreg': 0.0001,
'emaxpos': 0.0001}}
atoms.calc = espresso_factory.calc(input_data=input_data)
atoms.get_potential_energy()
verify(atoms.calc)
dipol_arr = atoms.get_dipole_moment().tolist()
expected_dipol_arr = [0, 0, -0.36991972]
assert dipol_arr == pytest.approx(expected_dipol_arr, abs=0.02)
def test_warn_label(config_file):
with pytest.warns(FutureWarning):
Espresso(label='hello')
def test_error_command():
with pytest.raises(RuntimeError):
Espresso(command='hello')
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