def get_dimension(formula_dict):
for key in formula_dict:
for p in range(len(formula_dict[key])):
print(key)
bonded_structure = CrystalNN().get_bonded_structure(
formula_dict[key][p]['structure'])
formula_dict[key][p]['dimensionality'] = get_dimensionality_larsen(
bonded_structure)
#formula_dict[key][p]['dimensionality'] = get_dimensionality_larsen(
# formula_dict[key][p]['structure'])
print(formula_dict[key][p]['dimensionality'])
def __init__(
self,
structure,
structure_graph=None,
larsen_dim=None,
cheon_dim=None,
gorai_dim=None,
):
"""
This class uses 3 algorithms implemented in pymatgen to automate recognition of low-dimensional materials.
Args:
structure (object): pmg Structure object.
structure_graph (object): pmg StructureGraph object.
larsen_dim (int): As defined in P. M. Larsen et al., Phys. Rev. Materials 3, 034003 (2019).
cheon_dim (int): As defined in Cheon, G. et al., Nano Lett. 2017.
gorai_dim (int): As defined in Gorai, P. et al., J. Mater. Chem. A 2, 4136 (2016).
"""
self.structure = structure
self.structure_graph = structure_graph
self.larsen_dim = larsen_dim
self.cheon_dim = cheon_dim
self.gorai_dim = gorai_dim
# Default to MinimumDistanceNN for generating structure graph.
sgraph = MinimumDistanceNN().get_bonded_structure(structure)
self.structure_graph = sgraph
# Get Larsen dimensionality
self.larsen_dim = get_dimensionality_larsen(self.structure_graph)
def test_tricky_structure(self):
"""
Test for a tricky structure that other dimensionality finders say is
2D but is actually an interpenetrated 3D structure.
"""
self.assertEqual(get_dimensionality_larsen(self.tricky_structure), 3)
def test_get_dimensionality(self):
self.assertEqual(get_dimensionality_larsen(self.lifepo), 3)
self.assertEqual(get_dimensionality_larsen(self.graphite), 2)
self.assertEqual(get_dimensionality_larsen(self.cscl), 3)
def featurize(self, s):
bs = self.nn_method.get_bonded_structure(s)
return [get_dimensionality_larsen(bs)]
def test_tricky_structure(self):
"""
Test for a tricky structure that other dimensionality finders say is
2D but is actually an interpenetrated 3D structure.
"""
self.assertEqual(get_dimensionality_larsen(self.tricky_structure), 3)
def test_get_dimensionality(self):
self.assertEqual(get_dimensionality_larsen(self.lifepo), 3)
self.assertEqual(get_dimensionality_larsen(self.graphite), 2)
self.assertEqual(get_dimensionality_larsen(self.cscl), 3)
