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# fmt: off
import numpy as np
import pytest
from ase import io
from ase.build import molecule
from ase.io.nwchem.nwreader import _get_multipole
@pytest.fixture()
def atoms():
return molecule('CH3COOH')
def test_nwchem(atoms):
"""Checks that writing and reading of NWChem input files is consistent."""
io.write('nwchem.nwi', atoms)
atoms2 = io.read('nwchem.nwi')
tol = 1e-8
check = sum(abs((atoms.positions - atoms2.positions).ravel()) > tol)
assert check == 0
def test_presteps(atoms):
"""Test the ability to write NWChem input files that perform a series
of initial guesses for the final wavefunction"""
test_params = {
'theory': 'mp2',
'pretasks': [{'theory': 'dft'}]
}
# This should issue a warning if we try to run w/o lindep:n_dep
with pytest.warns(UserWarning) as record:
io.write('nwchem.nwi', atoms, **test_params)
assert 'lindep:n_dep' in str(record[0].message)
# Make sure the vector output command made it in
test_params['pretasks'][0]['set'] = {'lindep:n_dep': 0}
io.write('nwchem.nwi', atoms, **test_params)
with open('nwchem.nwi') as fp:
output = fp.read()
assert "vectors input" in output
assert "vectors output" in output
assert "task dft ignore" in output
# Make a same theory and different basis set
test_params['basis'] = '6-31g'
test_params['theory'] = 'dft'
test_params['pretasks'][0]['basis'] = '3-21g'
io.write('nwchem.nwi', atoms, **test_params)
with open('nwchem.nwi') as fp:
output = fp.read()
assert "vectors input project smb" in output
# Add an SCF/3-21g step first
test_params['pretasks'].insert(
0, {
'theory': 'scf',
'basis': '3-21g',
'set': {'lindep:n_dep': 0}
}
)
test_params['pretasks'][1].pop('basis')
io.write('nwchem.nwi', atoms, **test_params)
with open('nwchem.nwi') as fp:
output = fp.read()
assert output.index('task scf ignore') < output.index('task dft ignore')
assert output.count('3-21g') == 2
assert output.count('6-31g') == 1
assert output.index('3-21g') < output.index('6-31g')
# Test with a charge
test_params['charge'] = 1
test_params['scf'] = {'nopen': 1, 'uhf': ''}
io.write('nwchem.nwi', atoms, **test_params)
with open('nwchem.nwi') as fp:
output = fp.read()
assert output.count('charge 1') == 1
assert output.index('charge 1') < output.index('task')
assert output.count('task') == 3
def test_doc_example_1(atoms):
"""Test the first of two examples in the documentation"""
test_params = {
'theory': 'mp2',
'basis': 'aug-cc-pvdz',
'pretasks': [
{'dft': {'xc': 'hfexch'},
'set': {'lindep:n_dep': 0}},
{'theory': 'scf', 'set': {'lindep:n_dep': 0}}
]
}
# Make sure there is a dft then SCF
io.write('nwchem.nwi', atoms, **test_params)
# Double-check the order of the calculation
with open('nwchem.nwi') as fp:
output = fp.read()
assert output.count('input tmp-') == 2
assert 'task dft ignore' in output
assert 'task scf ignore' in output
assert output.index('dft ignore') < output.index('scf ignore')
# Double-check that the basis sets are all aug-cc-pvdz
assert output.count('library aug-cc-pvdz') == 3
def test_doc_example_2(atoms):
"""Test the second example in the documentation"""
test_params = {
'theory': 'dft',
'xc': 'b3lyp',
'basis': '6-31g(2df,p)',
'pretasks': [
{'theory': 'scf', 'basis': '3-21g',
'set': {'lindep:n_dep': 0}},
{'dft': {'xc': 'b3lyp'}},
]
}
# Make sure there is a dft then SCF
io.write('nwchem.nwi', atoms, **test_params)
# Double-check the order of the calculation
with open('nwchem.nwi') as fp:
output = fp.read()
assert output.count('input tmp-') == 1 # From 3-21g -> 6-31g
assert output.count('task dft ignore') == 1
assert output.count('task scf ignore') == 1
assert output.index('scf ignore') < output.index('dft ignore')
# Double-check that the basis sets are first 3-21g then 6-31g
assert output.count('library 3-21g') == 2
assert output.count('library 6-31g(2df,p)') == 1
def test_nwchem_trailing_space(datadir):
"""Checks that parsing of NWChem input files works when trailing spaces
are present in the output file.
"""
chunk1 = (datadir / 'nwchem/snippet_multipole_7.0.2-gcc.nwo').read_text()
chunk2 = (datadir / 'nwchem/snippet_multipole_7.0.2-intel.nwo').read_text()
dipole1, quadrupole1 = _get_multipole(chunk1)
dipole2, quadrupole2 = _get_multipole(chunk2)
np.testing.assert_equal(dipole1, dipole2)
np.testing.assert_equal(quadrupole1, quadrupole2)
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