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import numpy as np
import pytest
from ase import Atom, Atoms
from ase.io.nwchem import write_nwchem_in
@pytest.fixture
def atomic_configuration():
molecule = Atoms(pbc=False)
molecule.append(Atom('C', [0, 0, 0]))
molecule.append(Atom('O', [1.6, 0, 0]))
return molecule
@pytest.fixture
def calculator_parameters():
params = dict(memory='1024 mb',
dft=dict(xc='b3lyp',
mult=1,
maxiter=300),
basis='6-311G*')
return params
def test_echo(atomic_configuration, calculator_parameters, tmpdir):
fd = tmpdir.mkdir('sub').join('nwchem.in')
write_nwchem_in(fd, atomic_configuration, echo=False, **calculator_parameters)
content = [line.rstrip('\n') for line in fd.readlines()]
assert 'echo' not in content
write_nwchem_in(fd, atomic_configuration, echo=True, **calculator_parameters)
content = [line.rstrip('\n') for line in fd.readlines()]
assert 'echo' in content
def test_params(atomic_configuration, calculator_parameters, tmpdir):
fd = tmpdir.mkdir('sub').join('nwchem.in')
write_nwchem_in(fd, atomic_configuration, **calculator_parameters)
content = [line.rstrip('\n') for line in fd.readlines()]
for key, value in calculator_parameters.items():
for line in content:
flds = line.split()
if len(flds) == 0:
continue
if flds[0] == key:
break
else:
assert False
if key == 'basis': # special case
pass
elif isinstance(value, str):
assert len(value.split()) == len(flds[1:])
assert all([v == f for v, f in zip(value.split(), flds[1:])])
elif isinstance(value, (int, float)):
assert len(flds[1:]) == 1
assert np.isclose(value, float(flds[1]))
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