Separator

class ase2sprkkr.potentials.potential_definitions.Separator(name=None)[source]

A special (hidden) value, that appears in a potential header section.

The separator is a line of stars

Class hierarchy

Inheritance diagram of ase2sprkkr.potentials.potential_definitions.Separator

Constructor

__init__(name=None)[source]

Definition of a configuration value.

Parameters

  • name (str) – Name of the configuration value

  • type (Optional[GrammarType|mixed]) – Configuration value data type. If it is set to anyting what is not derived from GrammarType, the given value is used as the default value and the data type is derived from it. If it is None, the default value have to be set using expert parameter.

  • default (mixed) – Default value for the configuration option. Can accept callable (with option instance as an argument) - then the value will be determined at ‘runtime’ (possibly according to the other values of the section)

  • alternative_names (str or [str]) – Value can have an alternative name (that alternativelly denotes the value)

  • fixed_value (mixed) – If it is given, this option have a fixed_value value (provided by this parameter), that can not be changed by an user. #TODO - currently, callback (as in default_value) is not supported

  • required (bool) –

    Required option can not be set to None (however, a required one can be still be optional, if it has a default values). If required = None, it is set to True if both the conditions are met:

    • the value is not expert

    • the optional is not True and the option has not a default_value

  • is_optional (bool or None) – If True, the value can be omited, if fixed order in the section is required None means True just if required is False (or it is determined to be False), see the required parameter.

  • is_hidden (bool) – The value is hidden from the user (no container.name access to the value).

  • is_expert (Union[bool,mixed]) – Expert values are somewhat hidden (e.g. listed at end) from the user. Expert values are not exported to the result, if they are set to the default value.

  • is_numbered_array – Such values can contains (sparse) arrays. In the resulting ouput, the members of the array are in the form NAME1=…, NAME2=…, … The default value for missing number can appear in the form NAME=…

  • name_in_grammar (bool or None) – The value in the conf file is prefixed by <name><name_value_delimiter> If None, the default type value (type.name_in_grammar) is used

  • name_format (str or None) – The way how the name is written

  • expert (Optional[mixed]) – If not None, set is_expert to True, default_value to the given value and required to False. Note, that also type can be determined from such given default_value.

  • write_alternative_name – Wheter use the name or the (first) alternative name in the output.

  • result_class – Redefine the class that holds data for this option/section

_counter = 2