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from ase import Atom, Atoms
def test_atom():
m = Atoms('H2')
a = m[0]
b = Atom('H')
for c in [a, b]:
assert c.x == 0
c.z = 24.0
assert c.position[2] == 24.0
assert c.symbol == 'H'
c.number = 92
assert c.symbol == 'U'
c.symbol = 'Fe'
assert c.number == 26
c.tag = 42
assert c.tag == 42
c.momentum = (1,2,3)
assert m[0].tag == 42
momenta = m.get_momenta()
assert abs(momenta).sum() > 0
m = Atoms('LiH')
for a in m:
print(a.symbol)
for a in m:
if a.symbol == 'H':
a.z = 0.75
assert m.get_distance(0, 1) == 0.75
a = m.pop()
m += a
del m[:1]
print(m)
def test_repr():
txt = repr(Atom('Si', charge=7))
print(txt)
assert 'Si' in txt
assert 'charge' in txt
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