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import pytest
from ase.build import bulk
calc = pytest.mark.calculator
@pytest.fixture
def system():
return bulk('Al', 'fcc', a=4.5, cubic=True)
@calc('vasp')
def test_vasp_net_charge(factory, system):
"""
Run VASP tests to ensure that determining number of electrons from
user-supplied net charge (via the deprecated net_charge parameter) works
correctly. This is conditional on the existence of the VASP_COMMAND or
VASP_SCRIPT environment variables.
This is mainly a slightly reduced duplicate of the vasp_charge test, but with
flipped signs and with checks that ensure FutureWarning is emitted.
Should be removed along with the net_charge parameter itself at some point.
"""
# Dummy calculation to let VASP determine default number of electrons
calc = factory.calc(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False)
calc.calculate(system)
default_nelect_from_vasp = calc.get_number_of_electrons()
assert default_nelect_from_vasp == 12
# Compare VASP's output nelect from before + net charge to default nelect
# determined by us + net charge
with pytest.warns(FutureWarning):
net_charge = -2
calc = factory.calc(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
net_charge=net_charge)
calc.initialize(system)
calc.write_input(system)
calc.read_incar()
assert calc.float_params['nelect'] == default_nelect_from_vasp + net_charge
# Test that conflicts between explicitly given nelect and net charge are
# detected
with pytest.raises(ValueError):
with pytest.warns(FutureWarning):
calc = factory.calc(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
nelect=default_nelect_from_vasp + net_charge +
1,
net_charge=net_charge)
calc.calculate(system)
# Test that conflicts between charge and net_charge are detected
with pytest.raises(ValueError):
with pytest.warns(FutureWarning):
calc = factory.calc(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
charge=-net_charge - 1,
net_charge=net_charge)
calc.calculate(system)
# Test that nothing is written if net charge is 0 and nelect not given
with pytest.warns(FutureWarning):
calc = factory.calc(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
net_charge=0)
calc.initialize(system)
calc.write_input(system)
calc.read_incar()
assert calc.float_params['nelect'] is None
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