# IODATA is an input and output module for quantum chemistry.
# Copyright (C) 2011-2019 The IODATA Development Team
#
# This file is part of IODATA.
#
# IODATA is free software; you can redistribute it and/or
# modify it under the terms of the GNU General Public License
# as published by the Free Software Foundation; either version 3
# of the License, or (at your option) any later version.
#
# IODATA is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program; if not, see <http://www.gnu.org/licenses/>
# --
"""Test iodata.formats.gaussianinput module."""
import numpy as np
from numpy.testing import assert_equal, assert_allclose, assert_raises
from ..api import load_one
from ..utils import angstrom
try:
from importlib_resources import as_file, files
except ImportError:
from importlib.resources import as_file, files
[docs]def test_load_water_com():
# test .com with Link 0 section
with as_file(files("iodata.test.data").joinpath("water.com")) as fn:
mol = load_one(str(fn))
check_water(mol, 'water')
[docs]def test_load_water_gjf():
# test .com without Link 0 section
with as_file(files("iodata.test.data").joinpath("water.gjf")) as fn:
mol = load_one(str(fn))
check_water(mol, 'water')
[docs]def test_load_multi_link():
# test .com with multiple #link 0 contents
with as_file(files("iodata.test.data").joinpath("water_multi_link.com")) as fn:
mol = load_one(str(fn))
check_water(mol, 'water')
[docs]def test_load_multi_route():
# test .com with multiple route contents
with as_file(files("iodata.test.data").joinpath("water_multi_route.com")) as fn:
mol = load_one(str(fn))
check_water(mol, 'water')
[docs]def test_load_multi_title():
# test .com with multiple title and concatenate
with as_file(files("iodata.test.data").joinpath("water_multi_title.com")) as fn:
mol = load_one(str(fn))
check_water(mol, 'water water')
[docs]def test_load_error():
# test error raises when loading .com with z-matrix
with assert_raises(ValueError):
with as_file(files("iodata.test.data").joinpath("water_z.com")) as fn:
load_one(str(fn))
[docs]def check_water(mol, title):
"""Test water molecule attributes."""
assert mol.title == title
assert_equal(mol.atnums, [1, 8, 1])
# check bond length
assert_allclose(np.linalg.norm(
mol.atcoords[0] - mol.atcoords[1]) / angstrom, 0.960, atol=1.e-5)
assert_allclose(np.linalg.norm(
mol.atcoords[2] - mol.atcoords[1]) / angstrom, 0.960, atol=1.e-5)
assert_allclose(np.linalg.norm(
mol.atcoords[0] - mol.atcoords[2]) / angstrom, 1.568, atol=1.e-3)