4075885785

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push

github

Committed by Shyue Ping Ong

Commit Message

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

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97.5

/pymatgen/analysis/interfaces/tests/test_zsl.py

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

from __future__ import annotations

import unittest

import pytest

from pymatgen.analysis.interfaces.zsl import (
    ZSLGenerator,
    fast_norm,
    get_factors,
    reduce_vectors,
    vec_area,
)
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
from pymatgen.util.testing import PymatgenTest

__author__ = "Shyam Dwaraknath"
__copyright__ = "Copyright 2016, The Materials Project"
__version__ = "0.1"
__maintainer__ = "Shyam Dwaraknath"
__email__ = "shyamd@lbl.gov"
__date__ = "2/5/16"


class ZSLGenTest(PymatgenTest):
    def setUp(self):
        # Film VO2
        self.film = SpacegroupAnalyzer(self.get_structure("VO2"), symprec=0.1).get_conventional_standard_structure()

        # Substrate TiO2
        self.substrate = SpacegroupAnalyzer(
            self.get_structure("TiO2"), symprec=0.1
        ).get_conventional_standard_structure()

    def test_zsl(self):
        z = ZSLGenerator()

        assert fast_norm([3, 2, 1]) == pytest.approx(3.74165738)
        self.assertArrayEqual(reduce_vectors([1, 0, 0], [2, 2, 0]), [[1, 0, 0], [0, 2, 0]])
        assert vec_area([1, 0, 0], [0, 2, 0]) == 2
        self.assertArrayEqual(list(get_factors(18)), [1, 2, 3, 6, 9, 18])
        assert z.is_same_vectors([[1.01, 0, 0], [0, 2, 0]], [[1, 0, 0], [0, 2.01, 0]])
        assert not z.is_same_vectors([[1.01, 2, 0], [0, 2, 0]], [[1, 0, 0], [0, 2.01, 0]])

        matches = list(z(self.film.lattice.matrix[:2], self.substrate.lattice.matrix[:2]))
        assert len(matches) == 8

    def test_bidirectional(self):
        z = ZSLGenerator(max_area_ratio_tol=0.05, max_angle_tol=0.05, max_length_tol=0.05)

        matches = list(z(self.film.lattice.matrix[:2], self.substrate.lattice.matrix[:2]))
        assert len(matches) == 48

        matches = list(z(self.substrate.lattice.matrix[:2], self.film.lattice.matrix[:2]))
        assert len(matches) == 40

        z.bidirectional = True
        matches = list(z(self.substrate.lattice.matrix[:2], self.film.lattice.matrix[:2]))
        assert len(matches) == 48

        for match in matches:
            assert match is not None
            assert isinstance(match.match_area, float)


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

1	# Copyright (c) Pymatgen Development Team.
2	# Distributed under the terms of the MIT License.
3
4	from __future__ import annotations	1✔
5
6	import unittest	1✔
7
8	import pytest	1✔
9
10	from pymatgen.analysis.interfaces.zsl import (	1✔
11	ZSLGenerator,
12	fast_norm,
13	get_factors,
14	reduce_vectors,
15	vec_area,
16	)
17	from pymatgen.symmetry.analyzer import SpacegroupAnalyzer	1✔
18	from pymatgen.util.testing import PymatgenTest	1✔
19
20	__author__ = "Shyam Dwaraknath"	1✔
21	__copyright__ = "Copyright 2016, The Materials Project"	1✔
22	__version__ = "0.1"	1✔
23	__maintainer__ = "Shyam Dwaraknath"	1✔
24	__email__ = "shyamd@lbl.gov"	1✔
25	__date__ = "2/5/16"	1✔
26
27
28	class ZSLGenTest(PymatgenTest):	1✔
29	def setUp(self):	1✔
30	# Film VO2
31	self.film = SpacegroupAnalyzer(self.get_structure("VO2"), symprec=0.1).get_conventional_standard_structure()	1✔
32
33	# Substrate TiO2
34	self.substrate = SpacegroupAnalyzer(	1✔
35	self.get_structure("TiO2"), symprec=0.1
36	).get_conventional_standard_structure()
37
38	def test_zsl(self):	1✔
39	z = ZSLGenerator()	1✔
40
41	assert fast_norm([3, 2, 1]) == pytest.approx(3.74165738)	1✔
42	self.assertArrayEqual(reduce_vectors([1, 0, 0], [2, 2, 0]), [[1, 0, 0], [0, 2, 0]])	1✔
43	assert vec_area([1, 0, 0], [0, 2, 0]) == 2	1✔
44	self.assertArrayEqual(list(get_factors(18)), [1, 2, 3, 6, 9, 18])	1✔
45	assert z.is_same_vectors([[1.01, 0, 0], [0, 2, 0]], [[1, 0, 0], [0, 2.01, 0]])	1✔
46	assert not z.is_same_vectors([[1.01, 2, 0], [0, 2, 0]], [[1, 0, 0], [0, 2.01, 0]])	1✔
47
48	matches = list(z(self.film.lattice.matrix[:2], self.substrate.lattice.matrix[:2]))	1✔
49	assert len(matches) == 8	1✔
50
51	def test_bidirectional(self):	1✔
52	z = ZSLGenerator(max_area_ratio_tol=0.05, max_angle_tol=0.05, max_length_tol=0.05)	1✔
53
54	matches = list(z(self.film.lattice.matrix[:2], self.substrate.lattice.matrix[:2]))	1✔
55	assert len(matches) == 48	1✔
56
57	matches = list(z(self.substrate.lattice.matrix[:2], self.film.lattice.matrix[:2]))	1✔
58	assert len(matches) == 40	1✔
59
60	z.bidirectional = True	1✔
61	matches = list(z(self.substrate.lattice.matrix[:2], self.film.lattice.matrix[:2]))	1✔
62	assert len(matches) == 48	1✔
63
64	for match in matches:	1✔
65	assert match is not None	1✔
66	assert isinstance(match.match_area, float)	1✔
67
68
69	if __name__ == "__main__":	1✔
70	unittest.main()	×

materialsproject / pymatgen / 4075885785

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