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 poscar followed 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 sorts files from previous runs into a “history” folder, and keeps track in the history.info file.

• POSCAR utilities
  • attach_bulk
  • delete_above
  • delete_below
  • delete_between
  • enforce_symmetry
  • find_symmetry
  • get_bulk_repeat
  • merge
  • modify_vacuum
  • project_c_to_z
  • reorder_elements
  • rescale_cell
  • sort_by_z
  • strip_comments
  • vasp_relax
• rearrange_phaseshifts
  • Usage
• beams utility
  • Usage