Utilities
ViPErLEED includes several additional utilities for file processing and
organization. These are installed as part of the Python package, and can
be called from the command line via viperleed poscar or viperleed util
followed by the utility name.
POSCAR utilities: A set of utilities for quick POSCAR manipulation. Examples include deleting parts of cell, structure symmetry detection or setting flags for use with DFT software. These are called via
viperleed poscarfollowed by the utility name.rearrange_phaseshifts: A simple utility for taking an existing PHASESHIFTS file and duplicating or re-arranging blocks.
beams utility: Transforms AUXEXPBEAMS format files (input for TensErLEED) to EXPBEAMS.csv format.
Tip
If you find yourself using a utility frequently, you can add an alias to
your .bashrc file.
See also
Bookkeeper: A helper utility built into viperleed.calc that stores files
from previous runs into a history folder, and keeps track of
executions in the history.info file.