aiida_atoms.tracker

Track changes of an atom

Module Contents

Classes

AtomsTracker

Tracking changes of an atom

Functions

dummy_function	A dummy function with *args and **kwargs
wraps_ase_out_of_place	Wraps an ASE out of place operation
wraps_ase_inplace	Wraps an ASE in place operation
to_aiida_rep	Convert to AiiDA representation and serialization.
_populate_methods	Populate the methods for the AtomsTracker class

Data

wop

API

aiida_atoms.tracker.dummy_function(*args, **kwargs)

A dummy function with *args and **kwargs

Need to trigger dynamic namespace in aiida-core >= 2.3.0

aiida_atoms.tracker.wraps_ase_out_of_place(func)

Wraps an ASE out of place operation

aiida_atoms.tracker.wop = None

aiida_atoms.tracker.wraps_ase_inplace(func)

Wraps an ASE in place operation

aiida_atoms.tracker.to_aiida_rep(pobj)

Convert to AiiDA representation and serialization.

The return object is not guaranteed to fully deserialize back to the input. A string representation is used as the fallback.

class aiida_atoms.tracker.AtomsTracker(obj, atoms: Union[ase.Atoms, None] = None, track=True)

Tracking changes of an atom

Initialization

Instantiate

__repr__() → str

Python representation

sort = None

make_supercell = None

property label

Label of the underlying node.

property description

Description of the underlying node.

property id

ID of the underlying node

property uuid

UUID of the underlying node

property base

The base accessor for the underlying node.

store_node(*args, **kwargs)

Store the underlying node

aiida_atoms.tracker._populate_methods()

Populate the methods for the AtomsTracker class