104 lines
3.2 KiB
Python
104 lines
3.2 KiB
Python
from crystalpol.polarization import Polarization
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from crystalpol.shared.config import Config
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from crystalpol.shared.system.atom import Atom
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from crystalpol.shared.system.molecule import Molecule
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from unittest import TestCase, mock
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import unittest
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GEOM_DATA = """\
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Cl 0.529511 -1.626652 1.247344
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N 3.703161 2.470259 1.679277
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Cl 0.362927 -1.511555 4.375374
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N 3.582138 2.531106 3.906529
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"""
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class TestPolarization(TestCase):
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def setUp(self):
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self.config = Config(
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mem=42,
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n_atoms=2,
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level="b3lyp/aug-cc-pVDZ"
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)
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def test_class_instantiation(self):
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pol = Polarization("geom_file", "outfile", self.config)
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self.assertIsInstance(pol, Polarization)
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def test_get_molecules_from_lines(self):
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pol = Polarization("geom_file", "outfile", self.config)
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lines = [
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"Cl 0.529511 -1.626652 1.247344",
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"N 3.703161 2.470259 1.679277",
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"Cl 0.362927 -1.511555 4.375374",
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"N 3.582138 2.531106 3.906529",
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]
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molecules = pol._get_molecules_from_lines(lines)
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self.assertIsNotNone(molecules)
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self.assertTrue(any(atom.symbol == "Cl" for atom in molecules[0]))
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self.assertTrue(any(atom.symbol == "N " for atom in molecules[1]))
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def test_get_molecules_from_lines_raises_exception(self):
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pol = Polarization("geom_file", "outfile", self.config)
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lines = [
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"Cl 0.529511 -1.626652 1.247344",
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"N 3.703161 2.470259 1.679277",
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"Cl 0.362927 -1.511555 4.375374",
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"N 3.582138 2.531106 3.906529",
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"N 3.582138 2.531106 3.906529",
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]
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with self.assertRaises(RuntimeError):
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pol._get_molecules_from_lines(lines)
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def test_get_crystal_structure(self):
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pol = Polarization("geom_file", "outfile", self.config)
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molecule = Molecule("TEST")
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molecule.add_atom(
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Atom(
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na=1,
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rx=0,
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ry=0,
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rz=0,
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)
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)
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structure = pol._get_crystal_structure(molecule)
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self.assertEqual(structure, ['H '])
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@mock.patch('builtins.open', mock.mock_open(read_data=GEOM_DATA))
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def test_read_crystal(self):
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pol = Polarization("geom_file", "outfile", self.config)
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pol.read_crystal()
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self.assertIsNotNone(pol.crystal)
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self.assertEqual(len(pol.crystal), 2)
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self.assertEqual(len(pol.crystal[0]), 1)
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@mock.patch('builtins.open', mock.mock_open(read_data=GEOM_DATA))
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@mock.patch('crystalpol.gaussian.subprocess.call', autospec=True, return_value=0)
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@mock.patch('crystalpol.gaussian.os')
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def test_run(self, os_mock, subprocess_call_mock):
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os_mock.path.exists.return_value = False
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pol = Polarization("geom_file", "outfile", self.config)
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pol.run()
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self.assertIsNotNone(pol.crystal)
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self.assertEqual(len(pol.crystal), 2)
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self.assertEqual(len(pol.crystal[0]), 1)
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if __name__ == '__main__':
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unittest.main()
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