ConfigurationSectionTrait

class ase2sprkkr.sprkkr.configuration.ConfigurationSectionTrait[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.sprkkr.configuration.ConfigurationSectionTrait

Constructor

__init__()
set_from_atoms(atoms, io_data=None)[source]

Set the sections’ values of the potential according to the given ASE atoms object.

Parameters

  • atoms (Optional[Atoms]) – The atoms object, from which the data will be set.

  • io_data (Optional[WriteIoData]) – The additional (in the time of the creation frozen) state of the atoms object, that contains e.g. numbering of the sites, atomic types etc. If it is not set, it is created from the atoms.

  • validate (bool or str) – If False, do not validate the values String value: accepts any of values accepted by why argument of GrammarType.validate True (default) means full validation: i.e. the same as save.

_set_from_atoms(atoms, io_data)[source]

Set the sections’ values of the potential according to the given ASE atoms object. Unlike the non_underscored routine, this one requires the io_data to be set.

Parameters