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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)
@pytest.fixture
def expected_nelect_from_vasp():
# Expected number of electrons from the specified system
# with no charge
return 12
@calc('vasp')
def test_vasp_charge(factory, system, expected_nelect_from_vasp):
"""
Run VASP tests to ensure that determining number of electrons from
user-supplied charge works correctly.
Test that the number of charge found matches the expected.
"""
# 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)
system.calc = calc
system.get_potential_energy()
default_nelect_from_vasp = calc.get_number_of_electrons()
assert default_nelect_from_vasp == expected_nelect_from_vasp
@calc('vasp')
def test_vasp_no_inputs(system, factory):
# Make sure that no nelect was written into INCAR yet (as it wasn't necessary)
calc = factory.calc()
system.calc = calc
system.get_potential_energy()
calc.read_incar()
assert calc.float_params['nelect'] is None
@calc('vasp')
def test_vasp_minus_charge(factory, system, expected_nelect_from_vasp):
# Compare VASP's output nelect from before minus charge to default nelect
# determined by us minus charge
charge = -2
calc = factory.calc(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
charge=charge)
calc.initialize(system)
calc.write_input(system)
calc.read_incar()
assert calc.float_params['nelect'] == expected_nelect_from_vasp - charge
@calc('vasp')
def test_vasp_nelect_charge_conflict(factory, system,
expected_nelect_from_vasp):
# Test that conflicts between explicitly given nelect and charge are detected
charge = -2
calc = factory.calc(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
nelect=expected_nelect_from_vasp - charge + 1,
charge=charge)
system.calc = calc
with pytest.raises(ValueError):
system.get_potential_energy()
@calc('vasp')
def test_vasp_nelect_no_write(factory, system):
# Test that nothing is written if charge is 0 and nelect not given
calc = factory.calc(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
charge=0)
calc.initialize(system)
calc.write_input(system)
calc.read_incar()
assert calc.float_params['nelect'] is None
@calc('vasp')
def test_vasp_nelect(factory, system):
# Test that explicitly given nelect still works as expected
calc = factory.calc(xc='LDA',
nsw=-1,
ibrion=-1,
nelm=1,
lwave=False,
lcharg=False,
nelect=15)
calc.calculate(system)
assert calc.get_number_of_electrons() == 15
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