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 [-h] [--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 [-h] [--version] [--name NAME] [-v | -vv] [-w WORK] [--tensorleed TENSORLEED] [-j JOB_NAME] [--history-name HISTORY_NAME] [--work-history-name WORK_HISTORY_NAME]
               [--all-tensors] [--delete-workdir]

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.

-j, --job-name

Define a name for the current run. Will be appended to the name of the history folder that is created, and is logged in history.info. Passed along to the bookkeeper.

See also Bookkeeper.

--history-name

Define the name of the history folder that is created/used. Passed along to the bookkeeper. Default is ‘history’.

Default: 'history'

See also Bookkeeper.

--work-history-name

Define the name of the workhistory folder that is created/used. Passed along to the bookkeeper. Default is ‘workhistory’.

Default: 'workhistory'

See also Bookkeeper.

--all-tensors

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

--delete-workdir

Delete work directory after execution.