cp2kdata.utils module

this script put misc function here.

cp2kdata.utils.create_path(path)

cp2kdata.utils.file_content(file, num)

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.printtbox(arg)

This function is a print decorated with a few characters so that the print function present a characteristic string. Useful for postprocess.

cp2kdata.utils.set_pbc(pos, cell)

set pbc for a list of Atoms object