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

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98.15

/pymatgen/analysis/tests/test_nmr.py

from __future__ import annotations

import unittest

import numpy as np
from pytest import approx

from pymatgen.analysis.nmr import ChemicalShielding, ElectricFieldGradient
from pymatgen.util.testing import PymatgenTest


class TestChemicalShieldingNotation(PymatgenTest):
    def test_construction(self):
        cs = ChemicalShielding(np.arange(9).reshape((3, 3)))
        assert cs.shape == (3, 3)

        cs = ChemicalShielding([1, 2, 3])
        assert cs.shape == (3, 3)
        self.assertArrayEqual(np.diag(cs), [1, 2, 3])

    def test_principal_axis_system(self):
        cs = ChemicalShielding([1, 2, 3])
        self.assertArrayEqual(cs.principal_axis_system, cs)

        cs = ChemicalShielding(np.arange(9).reshape((3, 3)))
        self.assertArrayAlmostEqual(
            np.diag(cs.principal_axis_system),
            [-1.74596669e00, -1.53807726e-15, 1.37459667e01],
            decimal=5,
        )

    def test_notations(self):
        cs = ChemicalShielding.from_maryland_notation(195.0788, 68.1733, 0.8337)
        hae1 = cs.haeberlen_values
        assert hae1.sigma_iso == approx(195.0788, abs=1e-5)
        assert hae1.delta_sigma_iso == approx(-65.33899505250002, abs=1e-5)
        assert hae1.zeta == approx(-43.559330035000016, abs=1e-5)
        assert hae1.eta == approx(0.13013537835511454, abs=1e-5)
        meh1 = cs.mehring_values
        assert meh1.sigma_iso == approx(195.0788, abs=1e-5)
        assert meh1.sigma_11 == approx(151.51946996499998, abs=1e-5)
        assert meh1.sigma_22 == approx(214.02416007, abs=1e-5)
        assert meh1.sigma_33 == approx(219.69276996500002, abs=1e-5)
        mary1 = cs.maryland_values
        assert mary1.sigma_iso == approx(195.0788, abs=1e-5)
        assert mary1.omega == approx(68.1733, abs=1e-5)
        assert mary1.kappa == approx(0.8337, abs=1e-5)


class TestElectricFieldGradient(PymatgenTest):
    def test_construction(self):
        efg = ElectricFieldGradient(np.arange(9).reshape((3, 3)))
        assert efg.shape == (3, 3)

        efg = ElectricFieldGradient([1, 2, 3])
        assert efg.shape == (3, 3)

    def test_principal_axis_system(self):
        efg = ElectricFieldGradient([1, 2, 3])
        self.assertArrayEqual(efg.principal_axis_system, efg)

        efg = ElectricFieldGradient(np.arange(9).reshape((3, 3)))
        self.assertArrayAlmostEqual(
            np.diag(efg.principal_axis_system),
            [-1.3484692e00, -1.1543332e-15, 1.3348469e01],
            decimal=5,
        )

    def test_Attributes(self):
        efg = ElectricFieldGradient([[11.11, 1.371, 2.652], [1.371, 3.635, -3.572], [2.652, -3.572, -14.746]])
        assert efg.V_yy == approx(11.516, abs=1e-3)
        assert efg.V_xx == approx(4.204, abs=1e-3)
        assert efg.V_zz == approx(-15.721, abs=1e-3)
        assert efg.asymmetry == approx(0.465, abs=1e-3)
        assert efg.coupling_constant("Al") == approx(5.573, abs=1e-3)


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

1	from __future__ import annotations	1✔
2
3	import unittest	1✔
4
5	import numpy as np	1✔
6	from pytest import approx	1✔
7
8	from pymatgen.analysis.nmr import ChemicalShielding, ElectricFieldGradient	1✔
9	from pymatgen.util.testing import PymatgenTest	1✔
10
11
12	class TestChemicalShieldingNotation(PymatgenTest):	1✔
13	def test_construction(self):	1✔
14	cs = ChemicalShielding(np.arange(9).reshape((3, 3)))	1✔
15	assert cs.shape == (3, 3)	1✔
16
17	cs = ChemicalShielding([1, 2, 3])	1✔
18	assert cs.shape == (3, 3)	1✔
19	self.assertArrayEqual(np.diag(cs), [1, 2, 3])	1✔
20
21	def test_principal_axis_system(self):	1✔
22	cs = ChemicalShielding([1, 2, 3])	1✔
23	self.assertArrayEqual(cs.principal_axis_system, cs)	1✔
24
25	cs = ChemicalShielding(np.arange(9).reshape((3, 3)))	1✔
26	self.assertArrayAlmostEqual(	1✔
27	np.diag(cs.principal_axis_system),
28	[-1.74596669e00, -1.53807726e-15, 1.37459667e01],
29	decimal=5,
30	)
31
32	def test_notations(self):	1✔
33	cs = ChemicalShielding.from_maryland_notation(195.0788, 68.1733, 0.8337)	1✔
34	hae1 = cs.haeberlen_values	1✔
35	assert hae1.sigma_iso == approx(195.0788, abs=1e-5)	1✔
36	assert hae1.delta_sigma_iso == approx(-65.33899505250002, abs=1e-5)	1✔
37	assert hae1.zeta == approx(-43.559330035000016, abs=1e-5)	1✔
38	assert hae1.eta == approx(0.13013537835511454, abs=1e-5)	1✔
39	meh1 = cs.mehring_values	1✔
40	assert meh1.sigma_iso == approx(195.0788, abs=1e-5)	1✔
41	assert meh1.sigma_11 == approx(151.51946996499998, abs=1e-5)	1✔
42	assert meh1.sigma_22 == approx(214.02416007, abs=1e-5)	1✔
43	assert meh1.sigma_33 == approx(219.69276996500002, abs=1e-5)	1✔
44	mary1 = cs.maryland_values	1✔
45	assert mary1.sigma_iso == approx(195.0788, abs=1e-5)	1✔
46	assert mary1.omega == approx(68.1733, abs=1e-5)	1✔
47	assert mary1.kappa == approx(0.8337, abs=1e-5)	1✔
48
49
50	class TestElectricFieldGradient(PymatgenTest):	1✔
51	def test_construction(self):	1✔
52	efg = ElectricFieldGradient(np.arange(9).reshape((3, 3)))	1✔
53	assert efg.shape == (3, 3)	1✔
54
55	efg = ElectricFieldGradient([1, 2, 3])	1✔
56	assert efg.shape == (3, 3)	1✔
57
58	def test_principal_axis_system(self):	1✔
59	efg = ElectricFieldGradient([1, 2, 3])	1✔
60	self.assertArrayEqual(efg.principal_axis_system, efg)	1✔
61
62	efg = ElectricFieldGradient(np.arange(9).reshape((3, 3)))	1✔
63	self.assertArrayAlmostEqual(	1✔
64	np.diag(efg.principal_axis_system),
65	[-1.3484692e00, -1.1543332e-15, 1.3348469e01],
66	decimal=5,
67	)
68
69	def test_Attributes(self):	1✔
70	efg = ElectricFieldGradient([[11.11, 1.371, 2.652], [1.371, 3.635, -3.572], [2.652, -3.572, -14.746]])	1✔
71	assert efg.V_yy == approx(11.516, abs=1e-3)	1✔
72	assert efg.V_xx == approx(4.204, abs=1e-3)	1✔
73	assert efg.V_zz == approx(-15.721, abs=1e-3)	1✔
74	assert efg.asymmetry == approx(0.465, abs=1e-3)	1✔
75	assert efg.coupling_constant("Al") == approx(5.573, abs=1e-3)	1✔
76
77
78	if __name__ == "__main__":	1✔
79	unittest.main()	×

materialsproject / pymatgen / 4075885785

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