molsysmt.pbc.get_shape_from_box

molsysmt.pbc.get_shape_from_box(box, skip_digestion=False)

Inferring the box shape from its matrix.

Parameters:

• box (quantity) – Box matrix (single or array), shape (3, 3) or (n, 3, 3).

• skip_digestion (bool, default False) – Whether to skip argument digestion.

Returns:

• str or None – Shape label inferred from the box angles, or None if no box.

• .. versionadded:: 1.0.0