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.

count([criteria])

Return a count of total documents.

get_data_by_id(document_id[, fields])

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

Query equations of state docs using a variety of search criteria.

Attributes

available_fields

primary_key

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)[source]

Query equations of state docs using a variety of search criteria.

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.

  • film_orientation (List[Elements]) – List of elements that are in the molecule.

  • 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.

Returns:

([MoleculesDoc]) List of molecule documents

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

Return a count of total documents.

Parameters:

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

Returns:

Count of total results, or string indicating error

Return type:

(int | str)