ovito.io.ase

This module provides functions for direct data exchange with the ASE (Atomistic Simulation Environment). It contains two high-level functions for converting atomistic data back and forth between the representations of OVITO and ASE:

Note

The functions of this module will raise an ImportError if the ASE package is not installed in the current Python interpreter. The embedded Python interpreter of OVITO Pro does not include the ASE package by default. You can install the ASE module by running ovitos -m pip install ase if you are using the embedded Python interpreter of OVITO Pro. Alternatively, if you installed the ovito module in your own Python interpreter, simply run pip3 install ase to make the ASE package available.

ovito.io.ase.ase_to_ovito(atoms, data_collection=None)

Converts an ASE Atoms object to an OVITO DataCollection.

Parameters
  • atoms – The ASE Atoms object to be converted.

  • data_collection – An existing DataCollection to fill in with the atoms model. A new data collection will be created if not provided.

Returns

DataCollection containing the converted atoms data.

Usage example:

from ovito.pipeline import StaticSource, Pipeline
from ovito.io.ase import ase_to_ovito
from ase.atoms import Atoms

# The ASE Atoms object to convert:
ase_atoms = Atoms('CO', positions=[(0, 0, 0), (0, 0, 1.1)])

# Convert the ASE object to an OVITO DataCollection:
data = ase_to_ovito(ase_atoms)

# We may now create a Pipeline object with a StaticSource and use the 
# converted dataset as input for a data pipeline:
pipeline = Pipeline(source = StaticSource(data = data))
ovito.io.ase.ovito_to_ase(data_collection)

Constructs an ASE Atoms object from the particle data in an OVITO DataCollection.

Param

data_collection: The OVITO DataCollection to convert.

Returns

An ASE Atoms object containing the converted particle data from the source DataCollection.

Usage example:

from ovito.io import import_file
from ovito.io.ase import ovito_to_ase

# Create an OVITO data pipeline from an external file:
pipeline = import_file('input/simulation.dump')

# Evaluate pipeline to obtain a DataCollection:
data = pipeline.compute()

# Convert it to an ASE Atoms object:
ase_atoms = ovito_to_ase(data)