UniqueListSection

class ase2sprkkr.potentials.potential_sections.UniqueListSection(definition, container=None)[source]

The section, whose data is list of something, e.g. of meshes, reference systems etc. The properties _value_name and _value_class has to be redefined in the descendants.

The list of sections object (with numbering of the (unique) objects) is stored to io_data during reading/writing to be used by the other sections.

Variables

  • _value_name (str) – The name of the property of write_io_data to store the list of data

  • _value_class (type) – The class, that should be created from the list of data

Class hierarchy

Inheritance diagram of ase2sprkkr.potentials.potential_sections.UniqueListSection

Constructor

__init__(definition, container=None)

Create the container and its members, according to the definition

_value_name: str = None

The name of the property of write_io_data to store the list of data

_value_class: type = None

The class, that should be created from the list of data

_set_from_atoms(atoms, write_io_data)[source]

Set the values of the section from the write_io_data.

Parameters
_update_atoms(atoms, read_io_data)[source]

Update a ReadIoData object accordingly the data in the section: set its _value_name to list of self_value_class.from_tuple(<data>)

Parameters