PyOrbb Command-Line Tools

PyOrbb offers two command-line interface programs that allow the user to quickly get started in their bonding analysis. The first, pyorbb open, starts the interactive user-interface that shows the most important orbital mixing situations found by PyOrbb. The second, pyorbb excel writes orbital information to a usefull Excel spreadsheet that shows the complete information extracted by PyOrbb.

pyorbb

usage: pyorbb [-h] {excel,open} ...

options:

-h, --help: show this help message and exit

PyOrbb command-line scripts:

{excel,open}

excel: Read orbital information from an ADF calculation and write them to an Excel file.

open: Start the PyOrbb analysis program

pyorbb open

Start the PyOrbb analysis program

usage: pyorbb open [-h] [rkf]

positional arguments:

rkf: The path to the adf.rkf file to analyse. If omitted, starts an empty PyOrbb GUI.

options:

-h, --help: show this help message and exit

pyorbb excel

Read orbital information from an ADF calculation and write them to an Excel file.

usage: pyorbb excel [-h] [-o OUTPUT] rkf

positional arguments:

rkf: The path to the adf.rkf file to summarize in an Excel file.

options:

-h, --help: show this help message and exit -o OUTPUT, --output OUTPUT: Set the output Excel file to write to.