def facet_setup(host,fac,c,lat,root=None):
if fac == 111:
if root:
atoms = fcc111_root(host, root=root, a=lat, size=(c[0],c[1],4),
vacuum = 12.0)
else:
atoms = fcc111(host, a=lat, size=(c[0],c[1],4),
vacuum=12.0)
elif fac == 100:
atoms = fcc100(host, a=lat, size=(c[0],c[1],4),
vacuum=12.0)
elif fac == 211:
atoms = fcc211(host, a=lat, size=(c[0],c[1],4),
vacuum=12.0)
return atoms
def check(root):
try:
slab = fcc111_root("Pt", root, (1,1,1), search_zone = (10,10))
return True
except:
return False
from ase.lattice.surface import fcc111_root
def check(root):
try:
slab = fcc111_root("Pt", root, (1,1,1), search_zone = (10,10))
return True
except:
return False
# First test ability to generate existing confirguations in a range
valid = []
for root in range(10):
if check(root):
valid.append(root)
assert valid == [1, 3, 4, 7, 9]
# Now check if it fails when supplied bad arguments
failed = False
try:
slab = fcc111_root("H", root, (1,1,1), search_zone = (10,10))
except:
failed = True
assert failed