data.oc.core.bulk

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__()#

Return str(self).

__repr__()#

Return repr(self).

__eq__(other) → bool#

Return self==value.

Contents