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# -*- coding: utf-8 -*-
#
# Copyright (c) 2019, 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.
"""Unit tests for parser data module."""
import unittest
import numpy
import cclib
from six import add_move, MovedModule
add_move(MovedModule('mock', 'mock', 'unittest.mock'))
from six.moves import mock
class StringContains(str):
def __eq__(self, other):
return self in other
class ccDataTest(unittest.TestCase):
"""Unit tests for the ccData class."""
check_array = ['atomcoords', 'scfenergies']
check_arrlist = ['mocoeffs', 'scfvalues']
check_arrdict = ['atomcharges', 'atomspins']
def setUp(self):
self.data = cclib.parser.logfileparser.ccData()
self.mock_logger = mock.Mock()
def _set_attributes(self, names, val):
for n in names:
setattr(self.data, n, val)
def test_valuecheck_negative_etenergies(self):
self.data.etenergies = [1, -1]
self.data.check_values(logger=self.mock_logger)
self.mock_logger.error.assert_called_once_with(
StringContains("At least one excitation energy is negative"))
def test_listify_ndarray(self):
"""Does the method convert ndarrays as expected?"""
self._set_attributes(self.check_array, numpy.array([1,2,3]))
self.data.listify()
for attr in self.check_array:
self.assertIsInstance(getattr(self.data, attr), list)
def test_listify_arraylist(self):
"""Does the method convert lists of arrays as expected?"""
self._set_attributes(self.check_arrlist, [numpy.array([1,2,3]), numpy.array([4,5,6])])
self.data.listify()
for attr in self.check_arrlist:
for a in getattr(self.data, attr):
self.assertIsInstance(a, list)
def test_listify_arraydict(self):
"""Does the method convert dicts of arrays as expected?"""
self._set_attributes(self.check_arrdict, {1: numpy.array([1,2,3]), 2: numpy.array([4,5,6])})
self.data.listify()
for attr in self.check_arrdict:
for a in getattr(self.data, attr).values():
self.assertIsInstance(a, list)
def test_arrayify_ndarray(self):
"""Does the method convert lists as expected?"""
self._set_attributes(self.check_array, [1,2,3])
self.data.arrayify()
for attr in self.check_array:
self.assertIsInstance(getattr(self.data, attr), numpy.ndarray)
def test_arrayify_arraylist(self):
"""Does the method convert lists of lists as expected?"""
self._set_attributes(self.check_arrlist, [[1,2,3], [4,5,6]])
self.data.arrayify()
for attr in self.check_arrlist:
for a in getattr(self.data, attr):
self.assertIsInstance(a, numpy.ndarray)
def test_arrayify_arraydict(self):
"""Does the method convert dicts of lists as expected?"""
self._set_attributes(self.check_arrdict, {1: [1,2,3], 2: [4,5,6]})
self.data.arrayify()
for attr in self.check_arrdict:
for a in getattr(self.data, attr).values():
self.assertIsInstance(a, numpy.ndarray)
if __name__ == "__main__":
unittest.main()
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