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).

Return type

None