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 (PyUnitWizard quantity) – Periodic box vectors with shape (n_structures, 3, 3) in units of length.

• skip_digestion (bool, default=False) – Whether to skip MolSysMT’s internal argument digestion mechanism.

Returns:

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

Return type:

str or None

Added in version 1.0.0.