def get_cheap_hash(structure: Structure, get_niggli=True):
"""
This gets hash based on composition and density
Args:
structure: pymatgen structure object
get_niggli (bool):
Returns:
"""
if get_niggli:
crystal = structure.get_reduced_structure()
else:
crystal = structure
comp_hash = str(hash(str(crystal.symbol_set)))
density_hash = str(hash(crystal.density))
return comp_hash + density_hash
def get_hash(structure: Structure, get_niggli=True):
"""
This gets hash, using the structure graph as a part of the has
Args:
structure: pymatgen structure object
get_niggli (bool):
Returns:
"""
if get_niggli:
crystal = structure.get_reduced_structure()
else:
crystal = structure
nn_strategy = JmolNN()
sgraph_a = StructureGraph.with_local_env_strategy(crystal, nn_strategy)
graph_hash = str(hash(sgraph_a.graph))
comp_hash = str(hash(str(crystal.symbol_set)))
density_hash = str(hash(crystal.density))
return graph_hash + comp_hash + density_hash
