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Fix related tests
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@singularitti
singularitti committed Oct 16, 2023
1 parent fd99154 commit cc035b1
Showing 1 changed file with 32 additions and 32 deletions.
64 changes: 32 additions & 32 deletions test/symmetry.jl
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Original file line number Diff line number Diff line change
Expand Up @@ -131,13 +131,13 @@ end
@test dataset.std_lattice ≈
dataset.std_rotation_matrix * std_lattice_before_idealization
end
@test dataset.mapping_to_primitive == [0, 1, 2, 3, 0, 1, 2, 3]
@test dataset.std_mapping_to_primitive == [0, 1, 2, 3, 0, 1, 2, 3]
@test dataset.mapping_to_primitive .- 1 == [0, 1, 2, 3, 0, 1, 2, 3]
@test dataset.std_mapping_to_primitive .- 1 == [0, 1, 2, 3, 0, 1, 2, 3]
@test dataset.wyckoffs == ['f', 'f', 'f', 'f', 'f', 'f', 'f', 'f']
@test dataset.site_symmetry_symbols ==
["m..", "m..", "m..", "m..", "m..", "m..", "m..", "m.."]
@test dataset.equivalent_atoms == [0, 0, 0, 0, 0, 0, 0, 0]
@test dataset.crystallographic_orbits == [0, 0, 0, 0, 0, 0, 0, 0]
@test dataset.equivalent_atoms .- 1 == [0, 0, 0, 0, 0, 0, 0, 0]
@test dataset.crystallographic_orbits .- 1 == [0, 0, 0, 0, 0, 0, 0, 0]
@test dataset.primitive_lattice ≈ Lattice(
[2.82803077, -2.82803077, 0], [1.12397269, 3.95200346, 0], [0, 0, 8.57154746]
)
Expand Down Expand Up @@ -307,11 +307,11 @@ end
@test get_symmetry_from_database(dataset.hall_number)[2] == dataset.translations
@test dataset.wyckoffs == ['a', 'a', 'f', 'f', 'f', 'f']
@test dataset.site_symmetry_symbols == ["m.mm", "m.mm", "m.2m", "m.2m", "m.2m", "m.2m"]
@test dataset.crystallographic_orbits == [0, 0, 2, 2, 2, 2]
@test dataset.equivalent_atoms == [0, 0, 2, 2, 2, 2]
@test dataset.crystallographic_orbits .- 1 == [0, 0, 2, 2, 2, 2]
@test dataset.equivalent_atoms .- 1 == [0, 0, 2, 2, 2, 2]
@test dataset.primitive_lattice ==
Lattice([[0.0, 0.0, 3.0], [4.0, 0.0, 0.0], [0.0, 4.0, 0.0]]) # Compared with Python results, the Python version is a transposed version of this
@test dataset.mapping_to_primitive == 0:5
@test dataset.mapping_to_primitive .- 1 == 0:5
@test dataset.std_lattice ==
Lattice([[4.0, 0.0, 0.0], [0.0, 4.0, 0.0], [0.0, 0.0, 3.0]]) # Compared with Python results, the Python version is a transposed version of this
@test dataset.std_positions == [
Expand All @@ -334,7 +334,7 @@ end
dataset.std_rotation_matrix * std_lattice_before_idealization
end
@test dataset.std_types == [1, 1, 2, 2, 2, 2] # 14, 14, 8, 8, 8, 8
@test dataset.std_mapping_to_primitive == [0, 1, 2, 3, 4, 5]
@test dataset.std_mapping_to_primitive .- 1 == [0, 1, 2, 3, 4, 5]
@test dataset.pointgroup_symbol == "4/mmm"
@test get_spacegroup_type_from_symmetry(
dataset.rotations, dataset.translations, Lattice(cell), 1e-5
Expand Down Expand Up @@ -406,11 +406,11 @@ end
@test dataset.translations == [[0.0, 0.0, 0.0]]
@test dataset.wyckoffs == ['a', 'a', 'a', 'a', 'a', 'a']
@test dataset.site_symmetry_symbols == ["1", "1", "1", "1", "1", "1"]
@test dataset.crystallographic_orbits == [0, 1, 2, 3, 4, 5]
@test dataset.equivalent_atoms == [0, 1, 2, 3, 4, 5]
@test dataset.crystallographic_orbits .- 1 == [0, 1, 2, 3, 4, 5]
@test dataset.equivalent_atoms .- 1 == [0, 1, 2, 3, 4, 5]
@test dataset.primitive_lattice ==
Lattice([[0.0, 0.0, 3.0], [3.97, 0.0, 0.0], [0.0, 4.03, 0.0]])
@test dataset.mapping_to_primitive == [0, 1, 2, 3, 4, 5]
@test dataset.mapping_to_primitive .- 1 == [0, 1, 2, 3, 4, 5]
@test dataset.std_lattice ≈ Lattice([
[3, 0, 0], [2.4309239e-16, 3.97, 0], [2.4676633e-16, 2.4676633e-16, 4.03]
])
Expand Down Expand Up @@ -439,7 +439,7 @@ end
@test dataset.std_lattice ≈
dataset.std_rotation_matrix * std_lattice_before_idealization
end
@test dataset.std_mapping_to_primitive == [0, 1, 2, 3, 4, 5]
@test dataset.std_mapping_to_primitive .- 1 == [0, 1, 2, 3, 4, 5]
@test dataset.pointgroup_symbol == "1"
@test get_symmetry(cell) == (dataset.rotations, dataset.translations)
@test get_symmetry_from_database(dataset.hall_number)[1] == dataset.rotations
Expand Down Expand Up @@ -553,11 +553,11 @@ end
] # Compared with Python results
@test dataset.wyckoffs == ['d', 'd']
@test dataset.site_symmetry_symbols == ["3m.", "3m."]
@test dataset.equivalent_atoms == [0, 0]
@test dataset.crystallographic_orbits == [0, 0]
@test dataset.equivalent_atoms .- 1 == [0, 0]
@test dataset.crystallographic_orbits .- 1 == [0, 0]
@test dataset.primitive_lattice ==
Lattice([[2.0, -3.4641, 0], [-2.0, -3.4641, 0], [0.0, 0.0, -12.0]])
@test dataset.mapping_to_primitive == [0, 1]
@test dataset.mapping_to_primitive .- 1 == [0, 1]
@test dataset.std_lattice ≈
Lattice([[3.9999986, 0, 0], [-1.9999993, 3.4641004, 0], [0, 0, 12.0]])
@test dataset.std_types == [1, 1]
Expand All @@ -579,7 +579,7 @@ end
atol=5e-6,
)
end
@test dataset.std_mapping_to_primitive == [0, 1]
@test dataset.std_mapping_to_primitive .- 1 == [0, 1]
@test dataset.pointgroup_symbol == "-3m"
@test get_spacegroup_type_from_symmetry(
dataset.rotations, dataset.translations, Lattice(cell), 1e-5
Expand Down Expand Up @@ -1038,11 +1038,11 @@ end
@test dataset.wyckoffs == ['a', 'a', 'a', 'a', 'a', 'a', 'a', 'a']
@test dataset.site_symmetry_symbols ==
["-43m", "-43m", "-43m", "-43m", "-43m", "-43m", "-43m", "-43m"]
@test dataset.equivalent_atoms == [0, 0, 0, 0, 0, 0, 0, 0]
@test dataset.crystallographic_orbits == [0, 0, 0, 0, 0, 0, 0, 0]
@test dataset.equivalent_atoms .- 1 == [0, 0, 0, 0, 0, 0, 0, 0]
@test dataset.crystallographic_orbits .- 1 == [0, 0, 0, 0, 0, 0, 0, 0]
@test dataset.primitive_lattice ==
Lattice([[2.0, -2.0, 0.0], [-2.0, -0.0, -2.0], [2.0, 2.0, 0.0]])
@test dataset.mapping_to_primitive == [0, 0, 0, 0, 1, 1, 1, 1]
@test dataset.mapping_to_primitive .- 1 == [0, 0, 0, 0, 1, 1, 1, 1]
@test dataset.std_lattice ==
Lattice([[4.0, 0.0, 0.0], [0.0, 4.0, 0.0], [0.0, 0.0, 4.0]])
@test dataset.std_types == [14, 14, 14, 14, 14, 14, 14, 14] / 14
Expand All @@ -1067,7 +1067,7 @@ end
@test dataset.std_lattice ≈
dataset.std_rotation_matrix * std_lattice_before_idealization
end
@test dataset.std_mapping_to_primitive == [0, 1, 0, 1, 0, 1, 0, 1]
@test dataset.std_mapping_to_primitive .- 1 == [0, 1, 0, 1, 0, 1, 0, 1]
@test dataset.pointgroup_symbol == "m-3m"
@test get_spacegroup_type_from_symmetry(
dataset.rotations, dataset.translations, Lattice(cell), 1e-5
Expand Down Expand Up @@ -1227,11 +1227,11 @@ end
(192,) # Symmetry breaking
@test dataset.wyckoffs == ['b', 'b']
@test dataset.site_symmetry_symbols == ["-43m", "-43m"]
@test dataset.crystallographic_orbits == [0, 0]
@test dataset.equivalent_atoms == [0, 0]
@test dataset.crystallographic_orbits .- 1 == [0, 0]
@test dataset.equivalent_atoms .- 1 == [0, 0]
@test dataset.primitive_lattice ==
Lattice([[2.0, -2.0, 0.0], [-2.0, -0.0, -2.0], [2.0, 2.0, 0.0]])
@test dataset.mapping_to_primitive == [0, 1]
@test dataset.mapping_to_primitive .- 1 == [0, 1]
@test dataset.std_lattice ==
Lattice([[4.0, 0.0, 0.0], [0.0, 4.0, 0.0], [0.0, 0.0, 4.0]])
@test dataset.std_types == [14, 14, 14, 14, 14, 14, 14, 14] / 14
Expand All @@ -1256,7 +1256,7 @@ end
@test dataset.std_lattice ≈
dataset.std_rotation_matrix * std_lattice_before_idealization
end
@test dataset.std_mapping_to_primitive == [0, 1, 0, 1, 0, 1, 0, 1]
@test dataset.std_mapping_to_primitive .- 1 == [0, 1, 0, 1, 0, 1, 0, 1]
@test dataset.pointgroup_symbol == "m-3m"
@test get_spacegroup_type_from_symmetry(
dataset.rotations, dataset.translations, Lattice(cell), 1e-5
Expand Down Expand Up @@ -1368,11 +1368,11 @@ end
@test get_symmetry_from_database(dataset.hall_number)[2] == dataset.translations
@test dataset.wyckoffs == ['a', 'd', 'd']
@test dataset.site_symmetry_symbols == ["6/mmm", "-6m2", "-6m2"]
@test dataset.crystallographic_orbits == [0, 1, 1]
@test dataset.equivalent_atoms == [0, 1, 1]
@test dataset.crystallographic_orbits .- 1 == [0, 1, 1]
@test dataset.equivalent_atoms .- 1 == [0, 1, 1]
@test dataset.primitive_lattice ≈
Lattice([[3.07, 0.0, 0.0], [-1.535, 2.65869799, 0.0], [0.0, 0.0, 3.52]])
@test dataset.mapping_to_primitive == 0:2
@test dataset.mapping_to_primitive .- 1 == 0:2
@test dataset.std_lattice ≈
Lattice([[3.07, 0.0, 0.0], [-1.535, 2.65869799, 0.0], [0.0, 0.0, 3.52]])
@test dataset.std_types == [1, 2, 2]
Expand All @@ -1389,7 +1389,7 @@ end
@test dataset.std_lattice ≈
dataset.std_rotation_matrix * std_lattice_before_idealization
end
@test dataset.std_mapping_to_primitive == 0:2
@test dataset.std_mapping_to_primitive .- 1 == 0:2
@test get_spacegroup_type_from_symmetry(
dataset.rotations, dataset.translations, Lattice(cell), 1e-5
) == SpacegroupType(
Expand Down Expand Up @@ -1496,11 +1496,11 @@ end
] # Compared with Python results
@test dataset.wyckoffs == ['b', 'b', 'b', 'b']
@test dataset.site_symmetry_symbols == ["3m.", "3m.", "3m.", "3m."]
@test dataset.crystallographic_orbits == [0, 0, 2, 2]
@test dataset.equivalent_atoms == [0, 0, 2, 2]
@test dataset.crystallographic_orbits .- 1 == [0, 0, 2, 2]
@test dataset.equivalent_atoms .- 1 == [0, 0, 2, 2]
@test dataset.primitive_lattice ≈
Lattice([[3.111, 0, 0], [-1.5555, 2.69420503, 0], [0, 0, 4.988]]) # Compared with Python results, the Python version is a transposed version of this
@test dataset.mapping_to_primitive == 0:3 # FIXME: should I +1?
@test dataset.mapping_to_primitive .- 1 == 0:3 # FIXME: should I +1?
@test dataset.std_lattice ≈
Lattice([[3.111, 0, 0], [-1.5555, 2.69420503, 0], [0, 0, 4.988]]) # Compared with Python results, the Python version is a transposed version of this
@test dataset.std_positions ≈ [
Expand All @@ -1520,7 +1520,7 @@ end
@test dataset.std_lattice ≈
dataset.std_rotation_matrix * std_lattice_before_idealization
end
@test dataset.std_mapping_to_primitive == 0:3 # FIXME: should I +1?
@test dataset.std_mapping_to_primitive .- 1 == 0:3 # FIXME: should I +1?
@test get_spacegroup_type_from_symmetry(
dataset.rotations, dataset.translations, Lattice(cell), 1e-5
) == SpacegroupType(
Expand Down

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