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from ase.build.surface import _all_surface_functions
from ase.build import stack
from ase.calculators.calculator import compare_atoms
# The purpose of this test is to test the stack() function and verify
# that the various surface builder functions produce configurations
# consistent with stacking.
d = _all_surface_functions()
exclude = {'mx2'} # mx2 is not like the others
for name in sorted(d):
if name in exclude:
continue
func = d[name]
def has(var):
c = func.__code__
return var in c.co_varnames[:c.co_argcount]
for nlayers in range(1, 7):
atoms = func('Au', size=(2, 2, nlayers), periodic=True, a=4.0)
big_atoms = func('Au', size=(2, 2, 2 * nlayers), periodic=True, a=4.0)
stacked_atoms = stack(atoms, atoms)
changes = compare_atoms(stacked_atoms, big_atoms, tol=1e-11)
if not changes:
print('OK', name, nlayers)
break
else:
assert 0, 'Unstackable surface {}'.format(name)
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