pymatgen.io.atat module

Classes for reading/writing mcsqs files following the rndstr.in format.

class Mcsqs(structure)[source]

Bases: object

Handle input/output for the crystal definition format used by mcsqs and other ATAT codes.

Parameters

structure – input Structure

static structure_from_string(data)[source]

Parses a rndstr.in or lat.in file into pymatgen’s Structure format.

Parameters

data – contents of a rndstr.in or lat.in file

Returns

Structure object

to_string()[source]

Returns a structure in mcsqs rndstr.in format. :return (str):