cp2kdata.utils module

this module sotres misc functions

cp2kdata.utils.create_path(path)

cp2kdata.utils.file_content(file, num)

cp2kdata.utils.find_closet_idx_by_value(arr: ndarray[Any, dtype[ScalarType]], value: Any) → int

Find the index of the closest value in the given array to the specified value.

Parameters: arr (numpy.ndarray): The input array. value (Any): The value to find the closest index for.

Returns: int: The index of the closest value in the array.

cp2kdata.utils.format_logger(info, filename)

cp2kdata.utils.get_rdf(pos, r, nbin, frames, elements)

cp2kdata.utils.get_rdf_list(pos, r, nbin, frames, elements)

pos: a list of atoms object r: the radial length nbin: the bin number in the radial range frames: how much pos number will you consider elements: the atom pair

cp2kdata.utils.interpolate_spline(old_x, old_y, new_x)

cp2kdata.utils.set_pbc(pos, cell)

set pbc for a list of Atoms object