Command Line Interface

There is a basic command line interface for using XHARPy with GPAW starting from a SHELXL refinement. After you have installed xharpy, it is available from terminal by typing (make sure you are in the correct conda environment):

python -m xharpy.cli_refine

You can either give the needed value with the prompts in the command line interface or as arguments when you call the cli. For a list of available options type:

python -m xharpy.cli_refine --help

The command line interface is only meant as a quick tool to try out the refinement. For anything where a more complete access to the options of GPAW are needed look at the scripting and/or the examples section.