Source code for iodata.test.test_gaussianinput

# 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."""

from importlib.resources import as_file, files

import numpy as np
from numpy.testing import assert_allclose, assert_equal, assert_raises

from ..api import load_one
from ..utils import LoadError, angstrom




[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_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(LoadError),
        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=1.0e-5
    )
    assert_allclose(
        np.linalg.norm(mol.atcoords[2] - mol.atcoords[1]) / angstrom, 0.960, atol=1.0e-5
    )
    assert_allclose(
        np.linalg.norm(mol.atcoords[0] - mol.atcoords[2]) / angstrom, 1.568, atol=1.0e-3
    )