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)

Definition of container (e.g. section of an input file). For the rest of the parameters see the RealItemDefinition.

Parameters:
  • has_hidden_members (bool) – If true, this section is not intended for a direct editing

  • is_repeated (bool or string) – The section can be repeated. The name of the section appears only once on the beginning (this differs from ValueDefinition.is_repeated #TODO - merge the meaning of the swtich). If a non-empty string is given, the values are divided by the string.

  • force_order (bool) – If True, the items has to retain the order, if False, the items can be in the input file in any order.

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 | None)

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