Command-line tools

The ViPErLEED Python package viperleed provides a number of command-line tools that can be used to run calculations, invoke the bookkeeper, and run the utilities and poscar utilities. The ViPErLEED graphical user interface can also be invoked from the command line via viperleed gui (currently, only on systems that have access to a graphical display).

viperleed

Usage

viperleed [--help] [--version]
          {gui,bookkeeper,calc,utilities,util,utils,poscar} ...

or

python -m viperleed ...

Positional Arguments

command

Possible choices: gui, bookkeeper, calc, utilities, util, utils, poscar

See also viperleed calc, viperleed gui, viperleed bookkeeper, Utilities, and POSCAR utilities

Named Arguments

--version

Print version number.

viperleed calc

viperleed calc is the main command-line tool for running LEED-I(V) calculations.

Usage

viperleed calc [--help] [--version] [--name NAME] [-v | -vv] [-w WORK]
               [--tensorleed TENSORLEED] [--all-tensors] [--keep-workdir] [-y]

or

python -m viperleed calc ...
python -m viperleed.calc ...

Named Arguments

--version

Print version number.

--name, -n

Specify name of the system/sample for which calculations are run (e.g., Ag(100)-p1x1).

-v, --verbose

Increase output verbosity and print debug messages.

Overwrites the LOG_LEVEL parameter to the value verbose.

-vv, --very-verbose

Increase output verbosity and print more debug messages.

Overwrites the LOG_LEVEL parameter to the value vverbose.

-w, --work

Specify execution work directory.

Default: ./work

--tensorleed, -t

Specify the path to the folder containing the TensErLEED and EEASISSS source codes.

If not provided, the path is searched in the environment variable VIPERLEED_TENSORLEED.

--all-tensors

Copy all Tensors to the work directory. Required if using the TENSOR_INDEX parameter to calculate from old tensors.

--keep-workdir, -k

Do not delete the work directory after execution. By default, the work directory is also not deleted in case of errors.

-y

Automatically reply “yes” to all requests for user confirmation.

Added in version 0.12.0: The --all-tensors, --delete-workdir, --history-name, --job-name, --name, --no-cont, --verbose, --very-verbose, and --work-history-name arguments. In earlier versions, the functionality of --all-tensors and --delete-workdir was available by editing the job script.

Changed in version 0.12.0: Renamed the --source argument to --tensorleed. Modified the behavior of the --work argument. In earlier versions, calculations would run in a work subfolder of the path specified via the --work argument. Now calculations run in the path given as the --work argument.

Added in version 0.13.0: The -y command-line argument.

Removed in version 0.13.0: The --no-cont argument. The same effect can be obtained by manually running Bookkeeper in --discard (or --discard-full) mode after viperleed.calc.

Removed in version 0.13.0: The --job-name, --history-name, and --work-history-name arguments.

Changed in version 0.13.0: Removed the --delete-workdir argument, whose default was False. It is replaced by --keep-workdir.