PotentialDefinition

class ase2sprkkr.potentials.potential_definitions.PotentialDefinition(name, members=[], **kwargs)[source]

This class describes the format of a potential file

Class hierarchy

Inheritance diagram of ase2sprkkr.potentials.potential_definitions.PotentialDefinition

Constructor

__init__(name, members=[], **kwargs)
Parameters

  • name (str) – Name of the value/section

  • alternative_names (str or [str]) – Alternative names that can denotes the value

  • is_optional (boolean) – If True, this section/value can be missing in the .pot/task file

  • is_hidden (boolean) – Hidden values are not offered to a user, usually they are set by another object (and so a direct setting of their values has no sense)

  • is_expert (boolean) – Expert values/sections are not required and they are somewhat hidden from the user

  • name_in_grammar (boolean or None) – If False, there the name of the variable is not printed in the configuration file. The variable is recognized by its position. If None, the default class value is used

  • info (str) – A short help message for the value/section. It will be the perex for description.

  • description (str) – The additional informations for the users.

  • 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

child_class

Definition of the standard child class:

alias of PotSectionDefinition

result_class

The parsing of a potential file results in an instance of Potential.

alias of Potential

configuration_type_name = 'POTENTIAL FILE'

Name of the container type in the runtime documentation

force_order = True

The order of items in potential file is fixed

delimiter = '*******************************************************************************\n'

Sections delimiter

grammar_of_delimiter = Suppress:(*******************************************************************************<newline>)
Parameters

name (str) –

Return type

ParserElement

custom_class

Unknown sections will be of this type

alias of CustomPotentialSection

_generic_info()[source]
classmethod custom_value_grammar()[source]

Unknown sections are parsed by this grammar

custom_name_characters = 'ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789_-() '

There can be space in a potential-section name