iodata.formats.wfx module¶
AIM/AIMAll WFX file format.
See http://aim.tkgristmill.com/wfxformat.html
-
dump_one
(f, data)[source]¶ Dump a single frame into a WFX file.
- Parameters
f (
Textio
) – A writeable file object.data (
IOData
) – An IOData instance which must have the following attributes initialized:atcoords
,atnums
,atcorenums
,mo
,obasis
,charge
. If the following attributes are present, they are also dumped into the file:title
,energy
,spinpol
,lot
,atgradient
,extra
.
Notes
None
-
load_one
(lit)[source]¶ Load a single frame from a WFX 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
,atgradient
,atnums
,energy
,extra
,mo
,obasis
,title
.- Return type
data
Notes