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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 single point, unrestricted time-dependent logfiles in cclib"""
import os
import unittest
import numpy
from skip import skipForParser
from skip import skipForLogfile
__filedir__ = os.path.realpath(os.path.dirname(__file__))
class GenericTDunTest(unittest.TestCase):
"""Generic time-dependent unrestricted HF/DFT unittest"""
number = 24
@skipForParser('Molcas','The parser is still being developed so we skip this test')
def testenergiesnumber(self):
"""Is the length of etenergies correct?"""
assert len(self.data.etenergies) == self.number
@skipForParser('Molcas','The parser is still being developed so we skip this test')
@skipForLogfile("Turbomole/basicTurbomole7.4/CO_cc2_TD_un", "Oscillator strengths are not available for triplets with Turbomole's ricc2")
def testoscsnumber(self):
"""Is the length of eotscs correct?"""
assert len(self.data.etoscs) == self.number
@skipForParser('Molcas','The parser is still being developed so we skip this test')
@skipForLogfile("Turbomole/basicTurbomole7.4/CO_cc2_TD", "Rotatory strengths are not currently available for ricc2")
def testrotatsnumber(self):
"""Is the length of etrotats correct?"""
assert len(self.data.etrotats) == self.number
@skipForParser('Molcas','The parser is still being developed so we skip this test')
def testsecsnumber(self):
"""Is the length of etsecs correct?"""
assert len(self.data.etsecs) == self.number
@skipForParser('Molcas','The parser is still being developed so we skip this test')
def testsymsnumber(self):
"""Is the length of etsyms correct?"""
assert len(self.data.etsyms) == self.number
@skipForParser('Molcas','The parser is still being developed so we skip this test')
@skipForParser('Turbomole', 'Turbomole etsyms are not available for UHF')
def testsyms(self):
"""Is etsyms populated by singlets and triplets 50/50?"""
singlets = [sym for sym in self.data.etsyms if "Singlet" in sym]
triplets = [sym for sym in self.data.etsyms if "Triplet" in sym]
assert len(singlets) == self.number/2
assert len(triplets) == self.number/2
class TurbomoleTDunTest(GenericTDunTest):
"""Customized time-dependent unrestricted HF/DFT unittest"""
number = 10
if __name__=="__main__":
import sys
sys.path.insert(1, os.path.join(__filedir__, ".."))
from test_data import DataSuite
suite = DataSuite(['TDun'])
suite.testall()
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