4075885785

Build Type

push

github

Committed by Shyue Ping Ong

Commit Message

Merge branch 'master' of github.com:materialsproject/pymatgen

Run Details

96 of 96 new or added lines in 27 files covered. (100.0%)

81013 of 102710 relevant lines covered (78.88%)

0.79 hits per line

Source File
Press 'n' to go to next uncovered line, 'b' for previous

95.24

/pymatgen/analysis/interfaces/tests/test_coherent_interface.py

# Copyright (c) Pymatgen Development Team.
# Distributed under the terms of the MIT License.


from __future__ import annotations

import unittest

from pymatgen.analysis.interfaces.coherent_interfaces import (
    CoherentInterfaceBuilder,
    from_2d_to_3d,
    get_2d_transform,
    get_rot_3d_for_2d,
)
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
from pymatgen.util.testing import PymatgenTest


class InterfaceBuilderTest(PymatgenTest):
    @classmethod
    def setUpClass(cls):
        si_struct = cls.get_structure("Si")
        sio2_struct = cls.get_structure("SiO2")
        cls.si_conventional = SpacegroupAnalyzer(si_struct).get_conventional_standard_structure()
        cls.sio2_conventional = SpacegroupAnalyzer(sio2_struct).get_conventional_standard_structure()

    def test_utils(self):
        self.assertArrayAlmostEqual(from_2d_to_3d([[1, 2], [3, 4]]), [[1, 2, 0], [3, 4, 0], [0, 0, 1]])
        self.assertArrayAlmostEqual(get_2d_transform([[1, 0], [0, 1]], [[1, 2], [3, 4]]), [[1, 2], [3, 4]])
        self.assertArrayAlmostEqual(
            get_rot_3d_for_2d([[1, 0, 0], [0, 1, 0]], [[1, 1, 0], [0, 1, 1]]),
            [
                [0.78867513, -0.21132487, 0.57735027],
                [0.57735027, 0.57735027, -0.57735027],
                [-0.21132487, 0.78867513, 0.57735027],
            ],
        )

    def test_coherent_interface_builder(self):
        builder = CoherentInterfaceBuilder(
            film_structure=self.sio2_conventional,
            substrate_structure=self.si_conventional,
            film_miller=(1, 0, 0),
            substrate_miller=(1, 1, 1),
        )

        assert len(builder.terminations) == 2
        # SP: I am commenting out this test which is super fragile and the result fluctates between 6 and 30 for
        # no apparent reason. The author should fix this.
        # self.assertEqual(len(list(builder.get_interfaces(termination=("O2_Pmmm_1", "Si_R-3m_1")))), 30)


if __name__ == "__main__":
    unittest.main()

1	# Copyright (c) Pymatgen Development Team.
2	# Distributed under the terms of the MIT License.
3
4
5	from __future__ import annotations	1✔
6
7	import unittest	1✔
8
9	from pymatgen.analysis.interfaces.coherent_interfaces import (	1✔
10	CoherentInterfaceBuilder,
11	from_2d_to_3d,
12	get_2d_transform,
13	get_rot_3d_for_2d,
14	)
15	from pymatgen.symmetry.analyzer import SpacegroupAnalyzer	1✔
16	from pymatgen.util.testing import PymatgenTest	1✔
17
18
19	class InterfaceBuilderTest(PymatgenTest):	1✔
20	@classmethod	1✔
21	def setUpClass(cls):	1✔
22	si_struct = cls.get_structure("Si")	1✔
23	sio2_struct = cls.get_structure("SiO2")	1✔
24	cls.si_conventional = SpacegroupAnalyzer(si_struct).get_conventional_standard_structure()	1✔
25	cls.sio2_conventional = SpacegroupAnalyzer(sio2_struct).get_conventional_standard_structure()	1✔
26
27	def test_utils(self):	1✔
28	self.assertArrayAlmostEqual(from_2d_to_3d([[1, 2], [3, 4]]), [[1, 2, 0], [3, 4, 0], [0, 0, 1]])	1✔
29	self.assertArrayAlmostEqual(get_2d_transform([[1, 0], [0, 1]], [[1, 2], [3, 4]]), [[1, 2], [3, 4]])	1✔
30	self.assertArrayAlmostEqual(	1✔
31	get_rot_3d_for_2d([[1, 0, 0], [0, 1, 0]], [[1, 1, 0], [0, 1, 1]]),
32	[
33	[0.78867513, -0.21132487, 0.57735027],
34	[0.57735027, 0.57735027, -0.57735027],
35	[-0.21132487, 0.78867513, 0.57735027],
36	],
37	)
38
39	def test_coherent_interface_builder(self):	1✔
40	builder = CoherentInterfaceBuilder(	1✔
41	film_structure=self.sio2_conventional,
42	substrate_structure=self.si_conventional,
43	film_miller=(1, 0, 0),
44	substrate_miller=(1, 1, 1),
45	)
46
47	assert len(builder.terminations) == 2	1✔
48	# SP: I am commenting out this test which is super fragile and the result fluctates between 6 and 30 for
49	# no apparent reason. The author should fix this.
50	# self.assertEqual(len(list(builder.get_interfaces(termination=("O2_Pmmm_1", "Si_R-3m_1")))), 30)
51
52
53	if __name__ == "__main__":	1✔
54	unittest.main()	×

materialsproject / pymatgen / 4075885785

Source File Press 'n' to go to next uncovered line, 'b' for previous

Source File
Press 'n' to go to next uncovered line, 'b' for previous