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# -*- coding: utf-8 -*-
#
# Copyright (c) 2023, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
import unittest
import os, sys
import numpy
from cclib.bridge import cclib2horton
from ..test_data import getdatafile
from cclib.parser.utils import find_package
from numpy.testing import assert_array_almost_equal
class HortonTest(unittest.TestCase):
"""Tests for the Horton bridge in cclib"""
# Both horton and cclib can read in fchk files. The test routine utilizes this fact
# and compares the attributes that were directly loaded from each package
# and the attributes that were converted.
def setUp(self):
super().setUp()
self.data, self.logfile = getdatafile(
"FChk", "basicGaussian16", ["dvb_un_sp.fchk"]
)
datadir = os.path.abspath(
os.path.join(os.path.dirname(__file__), "..", "..", "data")
)
inputfile = os.path.join(
datadir, "FChk", "basicGaussian16", "dvb_un_sp.fchk"
)
if not find_package("iodata"):
raise ImportError("Must install iodata to run this test")
from iodata import IOData
from iodata.orbitals import MolecularOrbitals
from iodata.api import load_one
self._hortonver = 3
self.iodat = load_one(filename=inputfile)
def test_makehorton(self):
""" Check that the bridge from cclib to horton works correctly """
# First use `makehorton` function to generate IOData object converted from cclib ccData
hortonequiv = cclib2horton.makehorton(self.data)
# Identify attributes that should be verified
check = ["spinpol"] # float or int
checkArr = ["atcoords", "atnums", "atcorenums"] # one dimensional arrays
# IOData in horton 3 uses attr and initializes all possible attributes by default value
# of None. Thus, hasattr cannot be used here on its own.
for attr in check:
if (
hasattr(self.iodat, attr)
and hasattr(hortonequiv, attr)
and getattr(self.iodat, attr) is not None
and getattr(hortonequiv, attr) is not None
):
assert abs(getattr(self.iodat, attr)-getattr(hortonequiv, attr)) < 1.0e-3
for attr in checkArr:
if (
hasattr(self.iodat, attr)
and hasattr(hortonequiv, attr)
and isinstance(getattr(self.iodat, attr), numpy.ndarray)
and isinstance(getattr(hortonequiv, attr), numpy.ndarray)
):
assert_array_almost_equal(
getattr(self.iodat, attr), getattr(hortonequiv, attr), decimal=3
)
def test_makecclib(self):
""" Check that the bridge from horton to cclib works correctly """
# First use `makecclib` function to generate ccData object converted from horton IOData
cclibequiv = cclib2horton.makecclib(self.iodat)
# Identify attributes that should be verified
check = ["mult"] # float or int
checkArr = ["atomcoords", "atomnos", "coreelectrons", "mocoeffs"] # one dimensional arrays
checkArrArr = ["polarizability"] # two dimensional arrays
checkChg = ["mulliken", "natural"] # atomcharges attribute is dictionary with these keys
for attr in check:
if hasattr(self.data, attr) and hasattr(cclibequiv, attr):
assert abs(getattr(self.data, attr)-getattr(cclibequiv, attr)) < 1.0e-3
for attr in checkArr:
if hasattr(self.data, attr) and hasattr(cclibequiv, attr):
assert_array_almost_equal(
getattr(self.data, attr), getattr(cclibequiv, attr), decimal=3
)
for attr in checkArrArr:
if hasattr(self.data, attr) and hasattr(cclibequiv, attr):
assert_array_almost_equal(
getattr(self.data, attr)[0], getattr(cclibequiv, attr)[0], decimal=3
)
if hasattr(self.data, "atomcharges") and hasattr(cclibequiv, "atomcharges"):
for chg in checkChg:
if chg in self.data.atomcharges and chg in cclibequiv.atomcharges:
assert_array_almost_equal(
self.data.atomcharges[chg][0],
cclibequiv.atomcharges[chg][0],
decimal=3,
)
if __name__ == "__main__":
unittest.main()
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