mattertune.data.db

Classes

DBDataset(config)
DBDatasetConfig(*[, type, energy_key, ...])	Configuration for a dataset stored in an ASE database.

class mattertune.data.db.DBDatasetConfig(*, type='db', src, energy_key=None, forces_key=None, stress_key=None, preload=True)

Configuration for a dataset stored in an ASE database.

Parameters:

• type (Literal['db'])

• src (Database | str | Path)

• energy_key (str | None)

• forces_key (str | None)

• stress_key (str | None)

• preload (bool)

type: Literal['db']

Discriminator for the DB dataset.

src: Database | str | Path

Path to the ASE database file or a database object.

energy_key: str | None

Key for the energy label in the database.

forces_key: str | None

Key for the force label in the database.

stress_key: str | None

Key for the stress label in the database.

preload: bool

Whether to load all the data at once or not.

create_dataset()

class mattertune.data.db.DBDataset(config)

Parameters:

config (DBDatasetConfig)

__init__(config)

Parameters:

config (DBDatasetConfig)