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

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.

Return type:

dict

Returns:

result (dict) – A dictionary with IOData attributes. The following attributes are guaranteed to be loaded: atcoords, atgradient, atnums, energy, extra, mo, obasis, title.

parse_wfx(lit, required_tags=None)[source]

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

Return type:

dict

prepare_dump(data, allow_changes, filename)[source]

Check the compatibility of the IOData object with the WFX format.

Parameters:

  • data (IOData) – The IOData instance to be checked.

  • allow_changes (bool) – Whether conversion of the IOData object to a compatible form is allowed or not.

  • filename (str) – The file to be written to, only used for error messages.

Return type:

IOData

Returns:

data – The given IOData object or a shallow copy with some new attributes.

Raises: