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from ase import Atom, Atoms
"""The documentation says:
These three are equivalent:
>>> d = 1.104 # N2 bondlength
>>> a = Atoms('N2', [(0, 0, 0), (0, 0, d)])
>>> a = Atoms(numbers=[7, 7], positions=[(0, 0, 0), (0, 0, d)])
>>> a = Atoms([Atom('N', (0, 0, 0)), Atom('N', (0, 0, d))])
so let's check"""
numbers = [7, 7]
symbols = ["N", "N"]
dummy_array = 2 * [3 * [0.0]]
d = 1.104 # N2 bondlength
a1 = Atoms("N2", [(0, 0, 0), (0, 0, d)])
a2 = Atoms(numbers=[7, 7], positions=[(0, 0, 0), (0, 0, d)])
a3 = Atoms([Atom("N", (0, 0, 0)), Atom("N", (0, 0, d))])
def test_atoms(atoms1=a1, atoms2=a2, atoms3=a3):
assert atoms1 == atoms2
assert atoms2 == atoms3
# test redundant keywords
def test_symbols(numbers=numbers, symbols=symbols):
kw = {"numbers": numbers, "symbols": symbols}
_test_keywords(**kw)
def test_momenta(numbers=numbers, momenta=dummy_array):
kw = {"momenta": momenta, "velocities": momenta}
_test_keywords(numbers=numbers, **kw)
def test_positions(numbers=numbers, positions=dummy_array):
kw = {"positions": positions, "scaled_positions": positions}
_test_keywords(numbers=numbers, **kw)
def _test_keywords(**kw):
was_raised = False
try:
Atoms(**kw)
except Exception as inst:
assert isinstance(inst, TypeError), inst
was_raised = True
assert was_raised
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