1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
|
# -*- coding: utf-8 -*-
#
# Copyright (c) 2018, 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 unittest
import cclib
class convertorTest(unittest.TestCase):
def test_basic(self):
"""Are some basic conversions correct?"""
convertor = cclib.parser.utils.convertor
self.assertAlmostEqual(convertor(1.89, "bohr", "Angstrom"), 1.0, places=3)
self.assertAlmostEqual(convertor(0.529, "Angstrom", "bohr"), 1.0, places=3)
self.assertAlmostEqual(convertor(627.5, "kcal/mol", "hartree"), 1.0, places=3)
def test_pairs(self):
"""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)
self.assertAlmostEqual((conv1 - conv2) / conv1, 0.0)
for unit1, unit2 in pairs_inverse:
conv1 = convertor(1.0, unit1, unit2)
conv2 = convertor(1.0, unit2, unit1)
self.assertAlmostEqual((conv1 - conv2) / conv1, 0.0)
class PeriodicTableTest(unittest.TestCase):
def setUp(self):
self.pt = cclib.parser.utils.PeriodicTable()
def test_elements(self):
"""Does the periodic table give correct elements?"""
self.assertEqual(self.pt.element[6], 'C')
self.assertEqual(self.pt.element[44], 'Ru')
def test_elements(self):
"""Does the periodic table give correct atom numbers?"""
self.assertEqual(self.pt.number['C'], 6)
self.assertEqual(self.pt.number['Au'], 79)
if __name__ == "__main__":
unittest.main()
|
