group_structures

emmet.core.utils.group_structures(structures, ltol=SETTINGS.LTOL, stol=SETTINGS.STOL, angle_tol=SETTINGS.ANGLE_TOL, symprec=SETTINGS.SYMPREC, comparator=ElementComparator())

Groups structures according to space group and structure matching

Return type:

Iterator[list[Structure]]

Parameters:

• structures (list[Structure])

• ltol (float)

• stol (float)

• angle_tol (float)

• symprec (float)

• comparator (AbstractComparator)

Args:

structures ([Structure]): list of structures to group ltol (float): StructureMatcher tuning parameter for matching tasks to materials stol (float): StructureMatcher tuning parameter for matching tasks to materials angle_tol (float): StructureMatcher tuning parameter for matching tasks to materials symprec (float): symmetry tolerance for space group finding