Command Line Tools

potable

The potable tool is the interface for working with potential definition files. In addition to converting a potential model definition into a tabulation it allows their contents to be queried, filtered, overridden and plotted.

Usage

potable [-h]
               [--list-items | --list-item-labels | --item-value SECTION_NAME:KEY]
               [--include-species [SPECIES [SPECIES ...]] | --exclude-species
               [SPECIES [SPECIES ...]]]
               [--override-item [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]]
               [--add-item [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]]
               [--remove-item [SECTION_NAME:KEY [SECTION_NAME:KEY ...]]]
               POTENTIAL_DEFN_FILE [OUTPUT_FILE]

Tabulate potential models for common atomistic simulation codes. This is part of the atsim.potentials package.

Positional Arguments:

  • POTENTIAL_DEFN_FILE File containing definition of potential model.
  • OUTPUT_FILE File into which data will be tabulated.

Optional Arguments:

-h, --help

show this help message and exit

Query

Query items in the configuration file

--list-items, -l

List items in configuration file to STD_OUT. One is listed per line with format SECTION_NAME:KEY=VALUE

--list-item-labels

List item in configuration file to STD_OUT. One item per line with format SECTION_NAME:KEY

--item-value SECTION_NAME:KEY

Return the value for given item in configuration file

Filter

Filter items from the configuration file

--include-species [SPECIES [SPECIES ...]]

If specified, only those SPECIES provided will be included in tabulation.

--exclude-species [SPECIES [SPECIES ...]]

SPECIES provided to this option will NOT be included in tabulation.

Override

Add or override values in the configuration file

--override-item [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]], -e [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]

Use VALUE for item SECTION_NAME:KEY instead of value contained in the configuration file

--add-item [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]], -a [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]]

Add item to configuration file

--remove-item [SECTION_NAME:KEY [SECTION_NAME:KEY ...]], -r [SECTION_NAME:KEY [SECTION_NAME:KEY ...]]

Remove item from configuration file

Examples:

Various examples of the use of this tool are given throughout the documentation: