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import numpy as np
from ase import Atoms
a = Atoms('H')
a.center(about=[0., 0., 0.])
print(a.cell)
print(a.positions)
assert not a.cell.any()
assert not a.positions.any()
a.cell = [0., 2., 0.]
a.center()
print(a)
print(a.positions)
assert np.abs(a.positions - [[0., 1., 0.]]).max() < 1e-15
a.center(about=[0., -1., 1.])
print(a.positions)
assert np.abs(a.positions - [[0., -1., 1.]]).max() < 1e-15
assert np.abs(a.cell - np.diag([0., 2., 0.])).max() < 1e-15
a.center(axis=2, vacuum=2.)
print(a.positions)
print(a.cell)
assert np.abs(a.positions - [[0., -1., 2.]]).max() < 1e-15
assert np.abs(a.cell - np.diag([0., 2., 4.])).max() < 1e-15
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