LatticeSection

class ase2sprkkr.potentials.definitions.sections.lattice.LatticeSection(definition, container=None)

This section retrieves the lattice geometry and it creates (during reading) the ASE Cell object

Class hierarchy

Constructor

__init__(definition, container=None)

Create the container and its members, according to the definition

_set_from_atoms(atoms, write_io_data)

This function should be called before potential file writing to set the propper values to the section.

Parameters

• atoms (SPRKKRAtoms) – Atoms that will be used to create

• write_io_data (WriteIoData) – Object for storing values generated by one section to be (reused in another) - e.g. scaling constants or numbering of meshes etc…

_update_atoms(atoms, read_io_data)

This function should be called after potential file reading to set the values of Atoms object to the ones from the readed file.

Parameters

• atoms (SPRKKRAtoms) – Atoms, whose properties should be set to the values from readed file. Can be None in some sections, then the object will be created

• read_io_data (ReadIoData) – Object for storing values from one section to be used in another one. This mechanism is used to be the sections as independent (and independently testable) as they can be.

Returns

atoms – If the function creates a new Atoms obejct (either when None has been passed to the atoms args, or when the atoms cannot be adapted to the values readed from the file - e.g. when number of atoms differs) it should return it.

Return type

None or SPRKKRAtoms