def get_dimensionality(s: Structure, method='Gorai') -> int:
"""
Wrapper for the pymatgen dimensionality function.
Args:
s (pymatgen.Structure): Structure object
method (str): method used for the dimensionality check. Currently only Gorai algorithm implemented
Returns:
"""
if method == 'Gorai':
dim = dimensionality.get_dimensionality_gorai(s)
else:
raise NotImplementedError
return dim
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_with_bonds(self):
s = self.get_structure('CsCl')
self.assertEqual(get_dimensionality_gorai(s), 1)
self.assertEqual(
get_dimensionality_gorai(s, bonds={("Cs", "Cl"): 3.7}), 3)
def test_get_dimensionality(self):
s = self.get_structure('LiFePO4')
self.assertEqual(get_dimensionality_gorai(s), 3)
s = self.get_structure('Graphite')
self.assertEqual(get_dimensionality_gorai(s), 2)
def test_get_dimensionality_with_bonds(self):
s = self.get_structure('CsCl')
self.assertEqual(get_dimensionality_gorai(s), 1)
self.assertEqual(get_dimensionality_gorai(s, bonds={("Cs", "Cl"): 3.7}),
3)
def test_get_dimensionality(self):
s = self.get_structure('LiFePO4')
self.assertEqual(get_dimensionality_gorai(s), 3)
s = self.get_structure('Graphite')
self.assertEqual(get_dimensionality_gorai(s), 2)
def plug_in(symbol_values):
structure = symbol_values['structure']
return {'dimensionality': str(get_dimensionality_gorai(structure))}
