data.oc.core.bulk

Classes

Bulk	Initializes a bulk object in one of 4 ways:

Module Contents

class data.oc.core.bulk.Bulk(bulk_atoms: ase.Atoms = None, bulk_id_from_db: int | None = None, bulk_src_id_from_db: str | None = None, bulk_db_path: str = BULK_PKL_PATH, bulk_db: list[dict[str, Any]] | None = None)

Initializes a bulk object in one of 4 ways: - Directly pass in an ase.Atoms object. - Pass in index of bulk to select from bulk database. - Pass in the src_id of the bulk to select from the bulk database. - Randomly sample a bulk from bulk database if no other option is passed.

Parameters:

• bulk_atoms (ase.Atoms) – Bulk structure.

• bulk_id_from_db (int) – Index of bulk in database pkl to select.

• bulk_src_id_from_db (int) – Src id of bulk to select (e.g. “mp-30”).

• bulk_db_path (str) – Path to bulk database.

• bulk_db (List[Dict[str, Any]]) – Already-loaded database.

bulk_id_from_db

bulk_db_path

_get_bulk_from_random(bulk_db)

set_source_dataset_id(src_id: str)

set_bulk_id_from_db(bulk_id_from_db: int)

get_slabs(max_miller=2, precomputed_slabs_dir=None)

Returns a list of possible slabs for this bulk instance.

__len__()

__str__()

__repr__()

__eq__(other) → bool