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# type: ignore
from ase import Atoms
from ase.calculators.turbomole import Turbomole
import os.path
import pytest
@pytest.fixture(scope="function")
def atoms():
return Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)])
def test_turbomole_H2(atoms):
# Write all commands for the define command in a string
define_str = '\n\na coord\n*\nno\nb all sto-3g hondo\n*\neht\n\n\n\n*'
atoms.calc = Turbomole(define_str=define_str)
# Run turbomole
atoms.get_potential_energy()
def test_turbomole_H2_uhf_singlet(atoms):
atoms.calc = Turbomole(**{
"multiplicity": 1, "uhf": True, "use dft": True
})
# Run turbomole
atoms.get_potential_energy()
# check that it performed a DFT calculation (i.e. basic inputs were most
# likely understood, cf. issue #735)
dft_in_output = False
with open("ASE.TM.dscf.out") as f:
for line in f:
if "density functional" in line:
dft_in_output = True
assert dft_in_output
# also check that UHF was understood (alpha and beta files present)
assert os.path.exists("alpha")
assert os.path.exists("beta")
assert not os.path.exists("mos")
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