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)
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
- custom_name_characters = 'ABCDEFGHIJKLMNOPQRSTUVWXYZabcdefghijklmnopqrstuvwxyz0123456789_-() '
There can be space in a potential-section name