iodata.formats.poscar module¶
VASP 5 POSCAR file format.
This format is used by VASP 5.X and VESTA.
-
dump_one
(f, data)[source]¶ Dump a single frame into a VASP 5 POSCAR file.
- Parameters
f (
Textio
) – A writeable file object.data (
IOData
) – An IOData instance which must have the following attributes initialized:atcoords
,atnums
,cellvecs
. If the following attributes are present, they are also dumped into the file:title
.
Notes
None
-
load_one
(lit)[source]¶ Load a single frame from a VASP 5 POSCAR file.
- Parameters
lit (
LineIterator
) – The line iterator to read the data from.- Returns
A dictionary with IOData attributes. The following attributes are guaranteed to be loaded:
atcoords
,atnums
,cellvecs
,title
.- Return type
data
Notes