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, lat.in or bestsqs.out file into pymatgen’s
Structure format.
- Parameters
data – contents of a rndstr.in, lat.in or bestsqs.out file
- Returns
Structure object
-
to_string
()[source]
Returns a structure in mcsqs rndstr.in format.
:return (str):