If round_magmoms_mode is an integer, simply round to that number
        of decimal places, else if set to a float will try and round
        intelligently by grouping magmoms.

def _round_magmoms(magmoms, round_magmoms_mode: Union[int, float]):
        """
        If round_magmoms_mode is an integer, simply round to that number
        of decimal places, else if set to a float will try and round
        intelligently by grouping magmoms.
        """

        if isinstance(round_magmoms_mode, int):

            # simple rounding to number of decimal places
            magmoms = np.around(magmoms, decimals=round_magmoms_mode)

        elif isinstance(round_magmoms_mode, float):

            try:

                # get range of possible magmoms, pad by 50% just to be safe
                range_m = max([max(magmoms), abs(min(magmoms))]) * 1.5

                # construct kde, here "round_magmoms_mode" is the width of the kde
                kernel = gaussian_kde(magmoms, bw_method=round_magmoms_mode)

                # with a linearly spaced grid 1000x finer than width
                xgrid = np.linspace(
                    -range_m, range_m, 1000 * range_m / round_magmoms_mode
                )

                # and evaluate the kde on this grid, extracting the maxima of the kde peaks
                kernel_m = kernel.evaluate(xgrid)
                extrema = xgrid[argrelextrema(kernel_m, comparator=np.greater)]

                # round magmoms to these extrema
                magmoms = [extrema[(np.abs(extrema - m)).argmin()] for m in magmoms]

            except Exception as e:

                # TODO: typically a singular matrix warning, investigate this
                warnings.warn(
                    "Failed to round magmoms intelligently, "
                    "falling back to simple rounding."
                )
                warnings.warn(e)

            # and finally round roughly to the number of significant figures in our kde width
            num_decimals = len(str(round_magmoms_mode).split(".")[1]) + 1
            magmoms = np.around(magmoms, decimals=num_decimals)

        return magmoms