def test_tricky_structure(self):
tricky_structure = Structure(
[5.79, 0.0, 0.0, 0, 5.79, 0.0, 0.0, 0.0, 5.79],
["B", "C", "C", "C", "C", "N", "N", "N", "N", "Ag"],
[
[0.0, 0.0, 0.0],
[0.842, 0.842, 0.842],
[0.158, 0.842, 0.158],
[0.158, 0.158, 0.842],
[0.842, 0.158, 0.158],
[0.726, 0.726, 0.726],
[0.274, 0.726, 0.274],
[0.274, 0.274, 0.726],
[0.726, 0.274, 0.274],
[0.5, 0.5, 0.5],
],
)
# cheon dimensionality gets wrong structure using default parameters
self.assertEqual(get_dimensionality_cheon(tricky_structure), "2D")
# cheon dimensionality gets tricky structure right using a
# bigger supercell
self.assertEqual(
get_dimensionality_cheon(tricky_structure, larger_cell=True), "3D"
)
def test_get_dimensionality_with_bonds(self):
s = self.get_structure('CsCl')
self.assertEqual(get_dimensionality_cheon(s), 'intercalated ion')
self.assertEqual(
get_dimensionality_cheon(s, ldict={
"Cs": 3.7,
"Cl": 3
}), '3D')
def test_tricky_structure(self):
tricky_structure = Structure(
[5.79, 0., 0., 0, 5.79, 0., 0., 0., 5.79],
['B', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'Ag'],
[[0.0, 0.0, 0.0], [0.842, 0.842, 0.842], [0.158, 0.842, 0.158],
[0.158, 0.158, 0.842], [0.842, 0.158, 0.158],
[0.726, 0.726, 0.726], [0.274, 0.726, 0.274],
[0.274, 0.274, 0.726], [0.726, 0.274, 0.274], [0.5, 0.5, 0.5]])
# cheon dimensionality gets wrong structure using default parameters
self.assertEqual(get_dimensionality_cheon(tricky_structure), '2D')
# cheon dimensionality gets tricky structure right using a
# bigger supercell
self.assertEqual(get_dimensionality_cheon(tricky_structure, larger_cell=True), '3D')
def test_tricky_structure(self):
tricky_structure = Structure(
[5.79, 0., 0., 0, 5.79, 0., 0., 0., 5.79],
['B', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'Ag'],
[[0.0, 0.0, 0.0], [0.842, 0.842, 0.842], [0.158, 0.842, 0.158],
[0.158, 0.158, 0.842], [0.842, 0.158, 0.158],
[0.726, 0.726, 0.726], [0.274, 0.726, 0.274],
[0.274, 0.274, 0.726], [0.726, 0.274, 0.274], [0.5, 0.5, 0.5]])
# cheon dimensionality gets wrong structure using default parameters
self.assertEqual(get_dimensionality_cheon(tricky_structure), '2D')
# cheon dimensionality gets tricky structure right using a
# bigger supercell
self.assertEqual(
get_dimensionality_cheon(tricky_structure, larger_cell=True), '3D')
def test_tricky_structure(self):
tricky_structure = Structure(
[5.79, 0., 0., 0, 5.79, 0., 0., 0., 5.79],
['B', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'Ag'],
[[0.0, 0.0, 0.0], [0.842, 0.842, 0.842], [0.158, 0.842, 0.158],
[0.158, 0.158, 0.842], [0.842, 0.158, 0.158],
[0.726, 0.726, 0.726], [0.274, 0.726, 0.274],
[0.274, 0.274, 0.726], [0.726, 0.274, 0.274], [0.5, 0.5, 0.5]])
# cheon dimensionality gets wrong structure
self.assertEqual(get_dimensionality_cheon(tricky_structure), '2D')
def test_tricky_structure(self):
tricky_structure = Structure(
[5.79, 0., 0., 0, 5.79, 0., 0., 0., 5.79],
['B', 'C', 'C', 'C', 'C', 'N', 'N', 'N', 'N', 'Ag'],
[[0.0, 0.0, 0.0], [0.842, 0.842, 0.842], [0.158, 0.842, 0.158],
[0.158, 0.158, 0.842], [0.842, 0.158, 0.158],
[0.726, 0.726, 0.726], [0.274, 0.726, 0.274],
[0.274, 0.274, 0.726], [0.726, 0.274, 0.274], [0.5, 0.5, 0.5]])
# cheon dimensionality gets wrong structure
self.assertEqual(get_dimensionality_cheon(tricky_structure), '2D')
def get_cheon_gorai_dim(self):
"""Convenience method for getting Cheon and Gorai dims. These algorithms take some time.
Returns:
None: (sets instance variables).
"""
cheon_dim_str = get_dimensionality_cheon(self.structure)
if cheon_dim_str == "0D":
cheon_dim = 0
elif cheon_dim_str == "1D":
cheon_dim = 1
elif cheon_dim_str == "2D":
cheon_dim = 2
elif cheon_dim_str == "3D":
cheon_dim = 3
else:
cheon_dim = None
self.cheon_dim = cheon_dim
self.gorai_dim = get_dimensionality_gorai(self.structure)
def test_get_dimensionality(self):
s = self.get_structure('LiFePO4')
self.assertEqual(get_dimensionality_cheon(s), 'intercalated ion')
s = self.get_structure('Graphite')
self.assertEqual(get_dimensionality_cheon(s), '2D')
def test_get_dimensionality(self):
s = self.get_structure("LiFePO4")
self.assertEqual(get_dimensionality_cheon(s), "intercalated ion")
s = self.get_structure("Graphite")
self.assertEqual(get_dimensionality_cheon(s), "2D")
def test_get_dimensionality_with_bonds(self):
s = self.get_structure('CsCl')
self.assertEqual(get_dimensionality_cheon(s), 'intercalated ion')
self.assertEqual(
get_dimensionality_cheon(s, ldict={"Cs": 3.7, "Cl": 3}), '3D')
def test_get_dimensionality(self):
s = self.get_structure('LiFePO4')
self.assertEqual(get_dimensionality_cheon(s), 'intercalated ion')
s = self.get_structure('Graphite')
self.assertEqual(get_dimensionality_cheon(s), '2D')
def plug_in(symbol_values):
structure = symbol_values['structure']
return {
'dimensionality': get_dimensionality_cheon(structure),
}
