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dipm.utils.no_pbc_cell.get_no_pbc_cell(positions: ndarray, graph_cutoff: float) → tuple[ndarray, ndarray]

Create a cell that contains all positions, with room to spare.

Parameters:

• positions – A Nx3 array of the positions of the atoms in Angstrom.

• graph_cutoff – The maximum distance for an edge to be computed between two atoms in Angstrom.

Returns:

A tuple of the cell, as an array of size 3, and a cell origin, as an array of size 3.