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from pytest import mark
from ase import Atoms
@mark.calculator_lite
def test_single_atom(KIM):
"""
Check that repositioning a single atom inside the cell finishes correctly
and returns 0 energy, this in particular checks that the neighborlist
maintenance for KIM models works for this case (see
calculators/kim/neighbourlist.py).
"""
model = "ex_model_Ar_P_Morse_07C"
# twice the cutoff length
box_len = 1.1
atoms = Atoms("Ar", cell=[[box_len, 0, 0],
[0, box_len, 0],
[0, 0, box_len]],
calculator=KIM(model))
for positions in [(0., 0., 0.), (0., 0., 1)]:
atoms.set_positions([positions])
assert atoms.get_potential_energy() == 0
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