PotentialDefinition
- class ase2sprkkr.potentials.potential_definitions.PotentialDefinition(name, members=[], **kwargs)[source]
This class describes the format of a potential file
Class hierarchy
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
- custom_name_characters = 'ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789_-() '
There can be space in a potential-section name