qimpy.interfaces.xsf.write_xsf

write_xsf(checkpoint, xsf_file, animated=False, dataset_symbol=None)

Write XSF file from HDF5 checkpoint file.

Parameters

  • checkpoint (str) – Checkpoint file in HDF5 format.

  • xsf_file (str) – Output file in XSF format.

  • animated (bool) – Make output an animated XSF file.

  • dataset_symbol (Optional[str]) – Add 3d data to XSF file such as electron density (dataset_symbol=n).

  • Usage –

  • ----- –

Return type

None

:param python -m qimpy.interfaces.xsf [-h] -c FILE [-x FILE] [-a] [-d SYMBOL]: :param Command-line parameters (obtained using python -m qimpy.interfaces.xsf -h): :param .. code-block:: bash: python -m qimpy.interfaces.xsf [-h] -c FILE [-x FILE] [-a] [-d SYMBOL] :param write XSF file from HDF5 checkpoint file: :param options: -h, –help show this help message and exit

-c FILE, --checkpoint-file FILE

checkpoint file in HDF5 format

-x FILE, --xsf-file FILE

output file in XSF format (crystal.xsf if unspecified)

-a, --animated

make output an animated XSF file

-d SYMBOL, --data-symbol SYMBOL

add 3d data to XSF file such as electron density (SYMBOL=n)