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
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:
atoms (SPRKKRAtoms) –
write_io_data (WriteIoData) –
- _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:
atoms (SPRKKRAtoms) –
read_io_data (ReadIoData) –