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# fmt: off
import pytest
from ase.build import bulk
calc = pytest.mark.calculator
@calc('vasp')
def test_vasp_Si_get_dos(factory):
"""
Run VASP tests to ensure that the get_dos function works properly.
This test is corresponding to the tutorial:
https://ase-lib.org/ase/calculators/vasp.html#density-of-states
This is conditional on the existence of the VASP_COMMAND or VASP_SCRIPT
environment variables.
"""
Si = bulk('Si')
test_dir = 'test_dos'
test_npts = 401 # Default number of points for ASE DOS module
calc = factory.calc(kpts=(4, 4, 4), directory=test_dir)
Si.calc = calc
Si.get_potential_energy() # Execute
test_energies, test_dos = calc.get_dos() # Obtain energies and DOS
assert len(test_energies) == test_npts
assert len(test_dos) == test_npts
# Clean up
Si.calc.clean()
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