Input script parameters

This is a list of the input parameter names recognized by calc_crystal_space_group.py.

Global metadata parameters

  • branch: assigns a group/branch descriptor to the calculation which can help with parsing results later. Default value is ‘main’.

Initial system configuration to load

Provides the information associated with loading an atomic configuration.

  • load_file: the path to the initial configuration file being read in.

  • load_style: the style/format for the load_file. The style can be any file type supported by atomman.load()

  • load_options: a list of key-value pairs for the optional style-dependent arguments used by atomman.load().

  • family: specifies the configuration family to associate with the loaded file. This is typically a crystal structure/prototype identifier that helps with linking calculations on the same material together. If not given and the load_style is system_model, then the family will be taken from the file if included. Otherwise, the family will be taken as load_file stripped of path and extension.

  • symbols: a space-delimited list of the potential’s atom-model symbols to associate with the loaded system’s atom types. Required if load_file does not contain this information.

  • box_parameters: Note that this parameter has no influence on this calculation. allows for the specification of new box parameters to scale the loaded configuration by. This is useful for running calculations based on prototype configurations that do not contain material-specific dimensions. Can be given either as a list of three or six numbers, with an optional unit of length at the end. If the unit of length is not given, the specified length_unit (below) will be used.

    • a b c (unit): for orthogonal boxes.

    • a b c alpha beta gamma (unit): for triclinic boxes. The angles are taken in degrees.

Units for input/output values

Specifies the units for various physical quantities to use when saving values to the results record file. Also used as the default units for parameters in this input parameter file.

  • length_unit: defines the unit of length for results, and input parameters if not directly specified. Default value is ‘angstrom’.

  • energy_unit: defines the unit of energy for results, and input parameters if not directly specified. Default value is ‘eV’.

  • pressure_unit: defines the unit of pressure for results, and input parameters if not directly specified. Default value is ‘GPa’.

  • force_unit: defines the unit of pressure for results, and input parameters if not directly specified. Default value is ‘eV/angstrom’.

Run parameters

Provides parameters specific to the calculation at hand.

  • symmetryprecision: a precision tolerance used for the atomic positions and box dimensions for determining symmetry elements. Default value is ‘0.01 angstrom’.

  • primitivecell: a boolean flag indicating if the returned unit cell is to be primitive (True) or conventional (False). Default value is False.

  • idealcell: a boolean flag indicating if the box dimensions and atomic positions are to be idealized based on the space group (True) or averaged based on their actual values (False). Default value is True.