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# Copyright (c) 2024, 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"""
from skip import skipForLogfile, skipForParser
class GenericTDunTest:
"""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, data) -> None:
"""Is the length of etenergies correct?"""
assert len(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, data) -> None:
"""Is the length of eotscs correct?"""
assert len(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, data) -> None:
"""Is the length of etrotats correct?"""
assert len(data.etrotats) == self.number
@skipForParser("Molcas", "The parser is still being developed so we skip this test")
def testsecsnumber(self, data) -> None:
"""Is the length of etsecs correct?"""
assert len(data.etsecs) == self.number
@skipForParser("Molcas", "The parser is still being developed so we skip this test")
def testsymsnumber(self, data) -> None:
"""Is the length of etsyms correct?"""
assert len(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, data) -> None:
"""Is etsyms populated by singlets and triplets 50/50?"""
singlets = [sym for sym in data.etsyms if "Singlet" in sym]
triplets = [sym for sym in 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
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