rearrange_phaseshifts

modify_phaseshifts is a simple Python utility script packaged with ViPErLEED. It reads a PHASESHIFTS file and allows the user to copy and rearrange the blocks. This can be helpful if it is desirable to reuse a custom PHASESHIFTS file for structures with the same chemical elements but different stoichiometries or different site definitions.

Usage

To use the rearrange_phaseshifts utility, call it from the command line as

$ viperleed util rearrange_phaseshifts

The utility expects to be called in the directory containing the PHASESHIFTS file. Once called, the script will instruct and prompt the user on how to proceed to reorder the file.