****************** Command Line Tools ****************** .. _potable-tool: `potable` ========= The :program:`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: ~~~~~~~~~~~~~~~~~~~ .. option:: -h, --help show this help message and exit .. rubric:: Query Query items in the configuration file .. option:: --list-items, -l List items in configuration file to STD_OUT. One is listed per line with format ``SECTION_NAME:KEY=VALUE`` .. option:: --list-item-labels List item in configuration file to STD_OUT. One item per line with format ``SECTION_NAME:KEY`` .. option:: --item-value SECTION_NAME:KEY Return the value for given item in configuration file .. rubric:: Filter Filter items from the configuration file .. option:: --include-species [SPECIES [SPECIES ...]] If specified, only those ``SPECIES`` provided will be included in tabulation. .. option:: --exclude-species [SPECIES [SPECIES ...]] ``SPECIES`` provided to this option will NOT be included in tabulation. .. rubric:: Override Add or override values in the configuration file .. _cmdoption-override-item: .. option:: --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 .. option:: --add-item [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]] , -a [SECTION_NAME:KEY=VALUE [SECTION_NAME:KEY=VALUE ...]] Add item to configuration file .. option:: --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: * :ref:`quick-start`\ . * :ref:`Quick Start: Generating Basak Tabulation for DL_POLY `\ . * :ref:`Quick Start: Generating Basak Tabulation for LAMMPS `\ . * :ref:`Quick Start: Generating Basak Tabulation for GULP `\ . This provides an example of the ``--override-item`` option. * :ref:`User Guide: Making and Testing the Tabulation - Sutton Ag Example `\ . * :ref:`potable-troubleshooting`\ : provides an example of the ``--override-item`` option.