.. _scripts: ******* Scripts ******* phsh.py ======= Command line usage ------------------ The *phsh.py* script is placed into the system ``PATH`` during installation of the phaseshifts package. It can then be used from the command line, e.g. ``phsh.py --help`` will produce a list of command line options:: usage: phsh.py [-h] -b <bulk_file> -i <slab_file> [-t <temp_dir>] [-l <lmax>] [-f <format>] [-S <subdir>] [-v] [-V] phsh - quickly generate phase shifts Created by Liam Deacon on 2013-11-15. Copyright 2013-2014 Liam Deacon. All rights reserved. Licensed under the MIT license (see LICENSE file for details) Please send your feedback, including bugs notifications and fixes, to: liam.deacon@diamond.ac.uk usage:- optional arguments: -h, --help show this help message and exit -b <bulk_file>, --bulk <bulk_file> path to MTZ bulk or CLEED *.bul input file -i <slab_file>, --slab <slab_file> path to MTZ slab or CLEED *.inp input file -t <temp_dir>, --tmpdir <temp_dir> temporary directory for intermediate file generation -l <lmax>, --lmax <lmax> Maximum angular momentum quantum number (default=10) -f <format>, --format <format> Use specific phase shift format i.e. 'CLEED' (default=None) -S <subdir>, --store <subdir> Keep intermediate files in subdir when done -v, --verbose set verbosity level [default: None] -V, --version show program's version number and exit CLEED compatibility ------------------- It is possible to use this script to generate phase shift files iteratively during a geometry search for the CLEED package. In this manner phase shifts will be generated at the beginning of each cycle of the search. For this to work, the environment variable ``CSEARCH_LEED`` must point to the `phsh.py` script, which will invoke the LEED program in ``PHASESHIFT_LEED`` after execution. When operating in this mode, the following assumptions are made: 1. `-b <bulk_file>` option not needed and the filename is assumed by cd ..changing the file extension of `<slab_file>` to '.bul' 2. `-f CLEED` format is implied. 3. The generated phase shifts are stored in the directory set by the `CLEED_PHASE` environment variable. 4. `<lmax>` is equal to 10, unless additional parameter syntax is given in the CLEED `\*.inp` file. A full list of additional syntax to customise the generation of the phase shifts when using CLEED input files can be found in the phaseshifts.leed documentation. .. note:: If the ``PHASESHIFT_LEED`` environment variable is not found, but ``CLEED_PHASE`` is, however, found then the program will place the generated files in this directory unless a specific `-S <subdir>` is provided.