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_data_wfx(lit)[source]¶

Process loaded WFX data.

Return type: dict

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

parse_wfx(lit, required_tags=None)[source]¶

Load data in all sections existing in the given WFX file LineIterator.

Return type: dict