qimpy.interfaces.xsf

Write XSF file from HDF5 checkpoint file.

Command-line parameters (obtained using python -m qimpy.interfaces.xsf -h):

python -m qimpy.interfaces.xsf [-h] -c FILE [-x FILE] [-a] [-d SYMBOL]

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)

Functions

`main`
`print_dataset`
`print_header`
`print_lattice_vecs`
`print_positions`
`write_xsf`	Write XSF file from HDF5 checkpoint file.

Classes

`TextIO`	Typed version of the return of open() in text mode.
`Unit`	Represent value and unit combination.