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import pytest
from ase.atoms import Atoms
calc = pytest.mark.calculator
def check_potcar(setups, filename='POTCAR'):
"""Return true if labels in setups are found in POTCAR"""
pp = []
with open(filename, 'r') as f:
for line in f:
if 'TITEL' in line.split():
pp.append(line.split()[3])
for setup in setups:
assert setup in pp
@pytest.fixture
def atoms_1():
return Atoms('CaGdCs',
positions=[[0, 0, 1], [0, 0, 2], [0, 0, 3]],
cell=[5, 5, 5])
@pytest.fixture
def atoms_2():
return Atoms('CaInI',
positions=[[0, 0, 1], [0, 0, 2], [0, 0, 3]],
cell=[5, 5, 5])
@pytest.fixture
def do_check():
def _do_check(factory, atoms, expected, settings, should_raise=False):
calc = factory.calc(**settings)
calc.initialize(atoms)
calc.write_potcar()
if should_raise:
# We passed in bad potentials on purpose
with pytest.raises(AssertionError):
check_potcar(expected, filename='POTCAR')
else:
check_potcar(expected, filename='POTCAR')
return _do_check
@calc('vasp')
@pytest.mark.parametrize('settings, expected', [
(dict(xc='pbe'), ('Ca_pv', 'Gd', 'Cs_sv')),
(dict(xc='pbe', setups='recommended'), ('Ca_sv', 'Gd_3', 'Cs_sv')),
(dict(xc='pbe', setups='materialsproject'), ('Ca_sv', 'Gd', 'Cs_sv')),
])
def test_vasp_setup_atoms_1(factory, do_check, atoms_1, settings, expected):
"""
Run some tests to ensure that VASP calculator constructs correct POTCAR files
"""
do_check(factory, atoms_1, expected, settings)
@calc('vasp')
@pytest.mark.parametrize('settings, expected', [
(dict(xc='pbe', setups={'base': 'gw'}), ('Ca_sv_GW', 'In_d_GW', 'I_GW')),
(dict(xc='pbe', setups={
'base': 'gw',
'I': ''
}), ('Ca_sv_GW', 'In_d_GW', 'I')),
(dict(xc='pbe', setups={
'base': 'gw',
'Ca': '_sv',
2: 'I'
}), ('Ca_sv', 'In_d_GW', 'I')),
])
def test_vasp_setup_atoms_2(factory, do_check, atoms_2, settings, expected):
do_check(factory, atoms_2, expected, settings)
@calc('vasp')
@pytest.mark.parametrize('settings, expected', [
(dict(xc='pbe'), ('Ca_sv', 'Gd', 'Cs_sv')),
(dict(xc='pbe', setups='recommended'), ('Ca_sv', 'Gd_31', 'Cs_sv')),
(dict(xc='pbe', setups='materialsproject'), ('Ca_sv', 'Gd', 'Cs')),
])
def test_setup_error(factory, do_check, atoms_1, settings, expected):
"""Do a test, where we purposely make mistakes"""
do_check(factory, atoms_1, expected, settings, should_raise=True)
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