097217a383e91ea4d11448a55dff79c748cf641d,describe/utils/stats.py,,system_stats,#Any#,6

Before Change

            i_atomic_numbers = set(atoms.get_atomic_numbers())
            i_symbols = set(atoms.get_chemical_symbols())
            distance_matrix = atoms.get_all_distances(mic=True)
        elif isinstance(atoms, System):
            i_atomic_numbers = set(atoms.numbers)
            i_symbols = set(atoms.symbols)
            distance_matrix = atoms.get_periodic_distances()

        // Gather atomic numbers and symbols
        atomic_numbers = atomic_numbers.union(i_atomic_numbers)

After Change

        // Gather min distance. For periodic systems we must also consider
        // distances from an atom to it"s periodic copy, as given by
        // get_distance_matrix() on the diagonal.
        if np.any(system.get_pbc()):
            triu_indices = np.triu_indices(len(distance_matrix), k=0)
        else:
            triu_indices = np.triu_indices(len(distance_matrix), k=1)
        distances = distance_matrix[triu_indices]
        i_min_dist = distances.min()

        if min_distance is None or i_min_dist < min_distance:

Instances