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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.
"""Test logfiles with core electron data in cclib"""
import os
import unittest
import numpy
from cclib.parser.utils import PeriodicTable
from skip import skipForParser
__filedir__ = os.path.realpath(os.path.dirname(__file__))
class GenericCoreTest(unittest.TestCase):
"""Generic core electrons unittest"""
coredict = {'Mo': 28, 'O':0, 'Cl':10}
charge = -2
@skipForParser('FChk', 'Core electrons do not seem to be available')
@skipForParser('Turbomole','The parser is still being developed so we skip this test')
def testcorrect(self):
"""Is coreelectrons equal to what it should be?"""
pt = PeriodicTable()
ans = []
for x in self.data.atomnos:
ans.append(self.coredict[pt.element[x]])
ans = numpy.array(ans, "i")
numpy.testing.assert_array_equal(self.data.coreelectrons, ans)
@skipForParser('Turbomole','The parser is still being developed so we skip this test')
def testcharge(self):
"""Is the total charge correct?"""
assert self.data.charge == self.charge
class ADFCoreTest(GenericCoreTest):
"""Customized core electrons unittest"""
# For some reason ADF does not have a core in this test for chlorine atoms.
# This might be fixable in the input.
coredict = {'Mo': 28, 'O':0, 'Cl':0}
# These calculations were run on the neutral complex.
charge = 0
class JaguarCoreTest(GenericCoreTest):
"""Customized core electrons unittest"""
# This test was done using LanL2DZ instead of the smaller variant.
coredict = {'Mo': 36, 'O':0, 'Cl':10}
if __name__=="__main__":
import sys
sys.path.insert(1, os.path.join(__filedir__, ".."))
from test_data import DataSuite
suite = DataSuite(['Suite'])
suite.testall()
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