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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.
"""Unit tests for parser utils module."""
import cclib
class convertorTest:
def test_basic(self) -> None:
"""Are some basic conversions correct?"""
convertor = cclib.parser.utils.convertor
assert round(abs(convertor(1.89, "bohr", "Angstrom") - 1.0), 3) == 0
assert round(abs(convertor(0.529, "Angstrom", "bohr") - 1.0), 3) == 0
assert round(abs(convertor(627.5, "kcal/mol", "hartree") - 1.0), 3) == 0
def test_pairs(self) -> None:
"""Do flipped conversions correspond to each other?"""
convertor = cclib.parser.utils.convertor
pairs_proportional = (
("Angstrom", "bohr"),
("wavenumber", "eV"),
("wavenumber", "kcal/mol"),
("eV", "kJ/mol"),
("coulomb", "e"),
)
pairs_inverse = (("nm", "wavenumber"),)
for unit1, unit2 in pairs_proportional:
conv1 = convertor(1.0, unit1, unit2)
conv2 = 1.0 / convertor(1.0, unit2, unit1)
assert round(abs((conv1 - conv2) / conv1), 7) == 0
for unit1, unit2 in pairs_inverse:
conv1 = convertor(1.0, unit1, unit2)
conv2 = convertor(1.0, unit2, unit1)
assert round(abs((conv1 - conv2) / conv1), 7) == 0
class PeriodicTableTest:
def setup_method(self) -> None:
self.pt = cclib.parser.utils.PeriodicTable()
def test_elements(self) -> None:
"""Does the periodic table give correct elements?"""
assert self.pt.element[6] == "C"
assert self.pt.element[44] == "Ru"
assert self.pt.element[0] is None
def test_numbers(self) -> None:
"""Does the periodic table give correct atom numbers?"""
assert self.pt.number["C"] == 6
assert self.pt.number["Au"] == 79
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