mp_api.client.routes.molecules.jcesr.JcesrMoleculesRester

class mp_api.client.routes.molecules.jcesr.JcesrMoleculesRester(**kwargs)[source]

Bases: BaseRester

Throw deprecation warning when JCESR client is initialized.

__init__(**kwargs)[source]

Throw deprecation warning when JCESR client is initialized.

Methods

__init__(**kwargs)

Throw deprecation warning when JCESR client is initialized.

available_db_versions()

Database versions available for this collection's full dataset on S3.

count([criteria])

Return a count of total documents.

get_data_by_id(document_id[, fields])

search([task_ids, charge, elements, EA, IE, ...])

Query legacy molecule docs using a variety of search criteria.

Attributes

available_fields

delta_backed

delta_catalog

The DeltaCatalog used for delta-backed queries, created on first use.

primary_key

query_builder

use delta_catalog.

s3_client

session

suffix

document_model

alias of MoleculesDoc

search(task_ids: str | list[str] | None = None, charge: tuple[float, float] | None = None, elements: list[Element] | None = None, EA: tuple[float, float] | None = None, IE: tuple[float, float] | None = None, nelements: tuple[float, float] | None = None, pointgroup: str | None = None, smiles: str | None = None, num_chunks: int | None = None, chunk_size: int = 1000, all_fields: bool = True, fields: list[str] | None = None, _page: int | None = None, _sort_fields: str | None = None)[source]

Query legacy molecule docs using a variety of search criteria.

JCESR = Joint Center for Energy Storage Research

Parameters:

  • task_ids (str | list[str]) – A single molecule task ID string or list of strings. (e.g., mol-45004, [mol-45004, mol-45228]).

  • charge (tuple[float, float]) – Minimum and maximum value of the charge in +e to consider.

  • elements (list[Element]) – A list of elements.

  • EA (tuple[float, float]) – Minimum and maximum value of the electron affinity in eV to consider.

  • IE (tuple[float, float]) – Minimum and maximum value of the ionization energy in eV to consider.

  • nelements (tuple[float, float]) – Minimum and maximum number of elements in the molecule to consider.

  • pointgroup (str) – Point group of the molecule in Schoenflies notation.

  • smiles (str) – The simplified molecular input line-entry system (SMILES) representation of the molecule.

  • num_chunks (int) – Maximum number of chunks of data to yield. None will yield all possible.

  • chunk_size (int) – Number of data entries per chunk.

  • all_fields (bool) – Whether to return all fields in the document. Defaults to True.

  • fields (list[str]) – List of fields in MoleculesDoc to return data for. Default is the material_id only if all_fields is False.

  • _page (int or None) – Page of the results to skip to.

  • _sort_fields (str or None) – Field to sort on. Including a leading “-” sign will reverse sort order.

Returns:

([MoleculesDoc]) List of molecule documents

available_db_versions() → list[str]

Database versions available for this collection’s full dataset on S3.

Read from the DeltaTable’s log, no data is downloaded. Any of these can be pinned with MPRester(db_version=…) to download that version of the dataset.

Returns:

sorted database versions, e.g. [“2026.04.13”, “2026.09.28”]

Return type:

list of str

Raises:

MPRestError – if this collection isn’t delta-backed, or its dataset isn’t partitioned by database version.

count(criteria: dict | None = None) → int

Return a count of total documents.

Parameters:

criteria (dict | None) – As in .search(). Defaults to None

Returns:

Count of total results

Return type:

int

property delta_catalog: DeltaCatalog

The DeltaCatalog used for delta-backed queries, created on first use.

property query_builder: QueryBuilderWithCache

use delta_catalog.

Type:

Deprecated