@mat3ra/made 2026.7.18-0 → 2026.7.21-0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/data/reciprocal_paths.json +38 -38
- package/dist/js/data/reciprocal_paths.json +38 -38
- package/dist/js/lattice/reciprocal/symmetry_points.js +1 -1
- package/package.json +1 -1
- package/src/js/lattice/reciprocal/symmetry_points.ts +1 -1
- package/src/py/mat3ra/made/reciprocal/symmetry_points.py +1 -1
- package/tests/js/lattice/lattice_reciprocal.ts +2 -2
- package/tests/py/unit/test_reciprocal_lattice.py +4 -4
- package/tests/py/unit/test_reciprocal_paths.py +3 -3
- package/tests/py/unit/test_symmetry_points.py +7 -7
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CHANGED
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const lattice = new ReciprocalLattice(Na4Cl4.lattice as LatticeSchema);
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const expectedPath = [
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{
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-
point: "
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+
point: "Γ",
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steps: 0,
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coordinates: [0, 0, 0],
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},
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@@ -54,7 +54,7 @@ describe("Lattice Reciprocal", () => {
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const actualPoints = lattice.symmetryPoints;
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const expectedPoints = [
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{
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-
point: "
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+
point: "Γ",
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coordinates: [0, 0, 0],
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},
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{
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@@ -5,18 +5,18 @@ from mat3ra.utils import assertion as assertion_utils
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5
5
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6
6
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7
7
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def test_reciprocal_lattice_symmetry_points_cub():
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8
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-
"""CUB lattice should have
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8
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+
"""CUB lattice should have Γ, R, X, M symmetry points."""
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9
9
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lattice = ReciprocalLattice(a=5.64, b=5.64, c=5.64, type="CUB")
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10
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points = lattice.symmetry_points
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11
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labels = [p["point"] for p in points]
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12
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-
assert labels == ["
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12
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+
assert labels == ["Γ", "R", "X", "M"]
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13
13
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14
14
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15
15
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def test_reciprocal_lattice_default_kpoint_path_cub():
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16
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lattice = ReciprocalLattice(a=5.64, b=5.64, c=5.64, type="CUB")
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17
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path = lattice.default_kpoint_path
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labels = [p["point"] for p in path]
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-
assert labels == ["
|
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19
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+
assert labels == ["Γ", "X", "M", "Γ", "R", "X", "M", "R"]
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20
20
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21
21
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22
22
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def test_reciprocal_lattice_default_kpoint_path_bct():
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@@ -32,7 +32,7 @@ def test_reciprocal_lattice_extract_kpoint_path():
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32
32
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data_points = [[0, 0, 0], [0.5, 0.5, 0.5]]
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33
33
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result = lattice.extract_kpoint_path(data_points)
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34
34
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assert len(result) == 2
|
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35
|
-
assert result[0]["point"] == "
|
|
35
|
+
assert result[0]["point"] == "Γ"
|
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36
36
|
assert result[0]["steps"] == 0
|
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37
37
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assert result[1]["point"] == "R"
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38
38
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assert result[1]["steps"] == 1
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|
@@ -49,16 +49,16 @@ def test_reciprocal_paths_entry_structure():
|
|
|
49
49
|
def test_reciprocal_paths_cub():
|
|
50
50
|
path = RECIPROCAL_PATHS["CUB"]
|
|
51
51
|
labels = [p["point"] for p in path]
|
|
52
|
-
assert labels == ["
|
|
52
|
+
assert labels == ["Γ", "X", "M", "Γ", "R", "X", "M", "R"]
|
|
53
53
|
|
|
54
54
|
|
|
55
55
|
def test_reciprocal_paths_fcc():
|
|
56
56
|
path = RECIPROCAL_PATHS["FCC"]
|
|
57
57
|
labels = [p["point"] for p in path]
|
|
58
|
-
assert labels == ["
|
|
58
|
+
assert labels == ["Γ", "X", "W", "K", "Γ", "L", "U", "W", "L", "U", "X"]
|
|
59
59
|
|
|
60
60
|
|
|
61
61
|
def test_reciprocal_paths_hex():
|
|
62
62
|
path = RECIPROCAL_PATHS["HEX"]
|
|
63
63
|
labels = [p["point"] for p in path]
|
|
64
|
-
assert labels == ["
|
|
64
|
+
assert labels == ["Γ", "M", "K", "Γ", "A", "L", "H", "A", "L", "M", "K", "H"]
|
|
@@ -10,7 +10,7 @@ def test_symmetry_points_gamma_always_first():
|
|
|
10
10
|
"""Gamma point should always be the first symmetry point."""
|
|
11
11
|
lattice = Lattice(a=1.0, b=1.0, c=1.0, type="CUB")
|
|
12
12
|
points = get_symmetry_points(lattice)
|
|
13
|
-
assert points[0]["point"] == "
|
|
13
|
+
assert points[0]["point"] == "Γ"
|
|
14
14
|
assert points[0]["coordinates"] == [0.0, 0.0, 0.0]
|
|
15
15
|
|
|
16
16
|
|
|
@@ -18,7 +18,7 @@ def test_symmetry_points_cub():
|
|
|
18
18
|
lattice = Lattice(a=5.64, b=5.64, c=5.64, type="CUB")
|
|
19
19
|
points = get_symmetry_points(lattice)
|
|
20
20
|
labels = [p["point"] for p in points]
|
|
21
|
-
assert labels == ["
|
|
21
|
+
assert labels == ["Γ", "R", "X", "M"]
|
|
22
22
|
# Verify specific coordinates
|
|
23
23
|
r_point = next(p for p in points if p["point"] == "R")
|
|
24
24
|
assertion_utils.assert_deep_almost_equal(r_point["coordinates"], [0.5, 0.5, 0.5])
|
|
@@ -45,7 +45,7 @@ def test_symmetry_points_bcc():
|
|
|
45
45
|
lattice = Lattice(a=3.0, b=3.0, c=3.0, type="BCC")
|
|
46
46
|
points = get_symmetry_points(lattice)
|
|
47
47
|
labels = [p["point"] for p in points]
|
|
48
|
-
assert labels == ["
|
|
48
|
+
assert labels == ["Γ", "H", "P", "N"]
|
|
49
49
|
h_point = next(p for p in points if p["point"] == "H")
|
|
50
50
|
assertion_utils.assert_deep_almost_equal(h_point["coordinates"], [0.5, -0.5, 0.5])
|
|
51
51
|
|
|
@@ -54,7 +54,7 @@ def test_symmetry_points_hex():
|
|
|
54
54
|
lattice = Lattice(a=2.46, b=2.46, c=6.71, type="HEX")
|
|
55
55
|
points = get_symmetry_points(lattice)
|
|
56
56
|
labels = [p["point"] for p in points]
|
|
57
|
-
assert set(labels) == {"
|
|
57
|
+
assert set(labels) == {"Γ", "A", "H", "K", "L", "M"}
|
|
58
58
|
k_point = next(p for p in points if p["point"] == "K")
|
|
59
59
|
assertion_utils.assert_deep_almost_equal(k_point["coordinates"], [1 / 3, 1 / 3, 0.0])
|
|
60
60
|
|
|
@@ -86,14 +86,14 @@ def test_symmetry_points_tet():
|
|
|
86
86
|
lattice = Lattice(a=3.0, b=3.0, c=5.0, type="TET")
|
|
87
87
|
points = get_symmetry_points(lattice)
|
|
88
88
|
labels = [p["point"] for p in points]
|
|
89
|
-
assert set(labels) == {"
|
|
89
|
+
assert set(labels) == {"Γ", "A", "M", "R", "X", "Z"}
|
|
90
90
|
|
|
91
91
|
|
|
92
92
|
def test_symmetry_points_orc():
|
|
93
93
|
lattice = Lattice(a=2.0, b=3.0, c=4.0, type="ORC")
|
|
94
94
|
points = get_symmetry_points(lattice)
|
|
95
95
|
labels = [p["point"] for p in points]
|
|
96
|
-
assert set(labels) == {"
|
|
96
|
+
assert set(labels) == {"Γ", "R", "S", "T", "U", "X", "Y", "Z"}
|
|
97
97
|
|
|
98
98
|
|
|
99
99
|
def test_symmetry_points_rhl1():
|
|
@@ -144,7 +144,7 @@ def test_symmetry_points_all_lattice_types(lattice_type):
|
|
|
144
144
|
lattice = Lattice(a=3.0, b=4.0, c=5.0, alpha=80.0, beta=85.0, gamma=75.0, type=lattice_type)
|
|
145
145
|
points = get_symmetry_points(lattice)
|
|
146
146
|
assert len(points) >= 1
|
|
147
|
-
assert points[0]["point"] == "
|
|
147
|
+
assert points[0]["point"] == "Γ"
|
|
148
148
|
# All coordinates should be lists of 3 floats
|
|
149
149
|
for p in points:
|
|
150
150
|
assert len(p["coordinates"]) == 3
|