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# fmt: off
import numpy as np
from ase import Atoms
from ase.build import bulk, make_supercell
def test_bulk():
a1 = bulk('ZnS', 'wurtzite', a=3.0, u=0.23) * (1, 2, 1)
a2 = bulk('ZnS', 'wurtzite', a=3.0, u=0.23, orthorhombic=True)
a1.cell = a2.cell
a1.wrap()
assert abs(a1.positions - a2.positions).max() < 1e-14
class TestCubic:
def test_sc(self):
name = "Po"
structure = "sc"
a = 1.0
atoms0 = bulk(name, structure, a=a)
atoms1 = bulk(name, structure, a=a, cubic=True)
self.compare(atoms0, atoms1)
def test_bcc(self):
name = "Li"
structure = "bcc"
a = 1.0
P = [[0, 1, 1], [1, 0, 1], [1, 1, 0]]
atoms0 = make_supercell(bulk(name, structure, a=a), P)
atoms1 = bulk(name, structure, a=a, cubic=True)
self.compare(atoms0, atoms1)
def test_cesiumchloride(self):
name = "CsCl"
structure = "cesiumchloride"
a = 1.0
atoms0 = bulk(name, structure, a=a)
atoms1 = bulk(name, structure, a=a, cubic=True)
self.compare(atoms0, atoms1)
def test_fcc(self):
name = "Cu"
structure = "fcc"
a = 1.0
P = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]
atoms0 = make_supercell(bulk(name, structure, a=a), P)
atoms0 = atoms0[[0, 3, 2, 1]] # sort
atoms1 = bulk(name, structure, a=a, cubic=True)
self.compare(atoms0, atoms1)
def test_diamond(self):
name = "C"
structure = "diamond"
a = 1.0
P = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]
atoms0 = make_supercell(bulk(name, structure, a=a), P)
atoms0 = atoms0[[0, 1, 6, 7, 4, 5, 2, 3]] # sort
atoms1 = bulk(name, structure, a=a, cubic=True)
self.compare(atoms0, atoms1)
def test_zincblende(self):
name = "ZnS"
structure = "zincblende"
a = 1.0
P = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]
atoms0 = make_supercell(bulk(name, structure, a=a), P)
atoms0 = atoms0[[0, 1, 6, 7, 4, 5, 2, 3]] # sort
atoms1 = bulk(name, structure, a=a, cubic=True)
self.compare(atoms0, atoms1)
def test_rocksalt(self):
name = "NaCl"
structure = "rocksalt"
a = 1.0
P = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]
atoms0 = make_supercell(bulk(name, structure, a=a), P)
atoms0 = Atoms(atoms0[[0, 1, 6, 7, 4, 5, 2, 3]]) # sort
atoms1 = bulk(name, structure, a=a, cubic=True)
self.compare(atoms0, atoms1)
def test_fluorite(self):
name = "CaF2"
structure = "fluorite"
a = 1.0
P = [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]
atoms0 = make_supercell(bulk(name, structure, a=a), P)
atoms0 = atoms0[[0, 1, 2, 9, 10, 11, 6, 7, 8, 3, 4, 5]] # sort
atoms1 = bulk(name, structure, a=a, cubic=True)
self.compare(atoms0, atoms1)
def compare(self, atoms0: Atoms, atoms1: Atoms):
a = 1e-14
print(atoms0.positions)
print(atoms1.positions)
np.testing.assert_allclose(atoms0.cell, atoms1.cell, atol=a)
np.testing.assert_allclose(atoms0.positions, atoms1.positions, atol=a)
def hasmom(*args, **kwargs):
return bulk(*args, **kwargs).has('initial_magmoms')
def test_magnetic_or_not():
assert hasmom('Fe')
assert hasmom('Fe', orthorhombic=True)
assert hasmom('Fe', cubic=True)
assert hasmom('Fe', 'bcc', 4.0)
assert not hasmom('Fe', 'fcc', 4.0)
assert not hasmom('Ti')
assert not hasmom('Ti', 'bcc', 4.0)
assert hasmom('Co')
assert hasmom('Ni')
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