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# fmt: off
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, tmp_path):
with (tmp_path / 'nwchem.in').open('w') as fd:
write_nwchem_in(
fd, atomic_configuration, echo=False, **calculator_parameters
)
content = (tmp_path / 'nwchem.in').read_text().splitlines()
assert 'echo' not in content
with (tmp_path / 'nwchem.in').open('w') as fd:
write_nwchem_in(
fd, atomic_configuration, echo=True, **calculator_parameters
)
content = (tmp_path / 'nwchem.in').read_text().splitlines()
assert 'echo' in content
def test_params(atomic_configuration, calculator_parameters, tmp_path):
with (tmp_path / 'nwchem.in').open('w') as fd:
write_nwchem_in(fd, atomic_configuration, **calculator_parameters)
content = (tmp_path / 'nwchem.in').read_text().splitlines()
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]))
def test_write_nwchem_in_set_params(
atomic_configuration, calculator_parameters, tmp_path
):
"""
Tests writing NWChem input file with a dictionary
in the 'set' parameter, ensuring correct section order.
Closes #1578
"""
cparams = calculator_parameters
cparams['set'] = {'geom:dont_verify': True}
with (tmp_path / 'nwchem.in').open('w') as fd:
write_nwchem_in(fd, atomic_configuration, echo=False, **cparams)
content = (tmp_path / 'nwchem.in').read_text().splitlines()
# 'set geom:dont_verify .true.' must appear before 'geometry'
set_line_index = next(
(
i
for i, line in enumerate(content)
if line.strip() == 'set geom:dont_verify .true.'
),
None,
)
geometry_line_index = next(
(
i
for i, line in enumerate(content)
if line.strip().startswith('geometry')
),
None,
)
assert set_line_index is not None and geometry_line_index is not None
assert set_line_index < geometry_line_index
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