mp_api.client.routes.molecules.bonds.MoleculesBondRester

class mp_api.client.routes.molecules.bonds.MoleculesBondRester(api_key: str | None = None, endpoint: str = 'https://api.materialsproject.org/', include_user_agent: bool = True, session: requests.Session | None = None, s3_resource: Any | None = None, debug: bool = False, monty_decode: bool = True, use_document_model: bool = True, timeout: int = 20, headers: dict = None, mute_progress_bars: bool = False)[source]

Bases: BaseRester[MoleculeBondingDoc]

Args: api_key (str): A String API key for accessing the MaterialsProject REST interface. Please obtain your API key at https://www.materialsproject.org/dashboard. If this is None, the code will check if there is a “PMG_MAPI_KEY” setting. If so, it will use that environment variable. This makes easier for heavy users to simply add this environment variable to their setups and MPRester can then be called without any arguments. endpoint (str): Url of endpoint to access the MaterialsProject REST interface. Defaults to the standard Materials Project REST address at “https://api.materialsproject.org”, but can be changed to other urls implementing a similar interface. include_user_agent (bool): If True, will include a user agent with the HTTP request including information on pymatgen and system version making the API request. This helps MP support pymatgen users, and is similar to what most web browsers send with each page request. Set to False to disable the user agent. session: requests Session object with which to connect to the API, for advanced usage only. debug: if True, print the URL for every request monty_decode: Decode the data using monty into python objects use_document_model: If False, skip the creating the document model and return data as a dictionary. This can be simpler to work with but bypasses data validation and will not give auto-complete for available fields. timeout: Time in seconds to wait until a request timeout error is thrown headers (dict): Custom headers for localhost connections.

__init__(api_key: str | None = None, endpoint: str = 'https://api.materialsproject.org/', include_user_agent: bool = True, session: requests.Session | None = None, s3_resource: Any | None = None, debug: bool = False, monty_decode: bool = True, use_document_model: bool = True, timeout: int = 20, headers: dict = None, mute_progress_bars: bool = False)

Args: api_key (str): A String API key for accessing the MaterialsProject REST interface. Please obtain your API key at https://www.materialsproject.org/dashboard. If this is None, the code will check if there is a “PMG_MAPI_KEY” setting. If so, it will use that environment variable. This makes easier for heavy users to simply add this environment variable to their setups and MPRester can then be called without any arguments. endpoint (str): Url of endpoint to access the MaterialsProject REST interface. Defaults to the standard Materials Project REST address at “https://api.materialsproject.org”, but can be changed to other urls implementing a similar interface. include_user_agent (bool): If True, will include a user agent with the HTTP request including information on pymatgen and system version making the API request. This helps MP support pymatgen users, and is similar to what most web browsers send with each page request. Set to False to disable the user agent. session: requests Session object with which to connect to the API, for advanced usage only. debug: if True, print the URL for every request monty_decode: Decode the data using monty into python objects use_document_model: If False, skip the creating the document model and return data as a dictionary. This can be simpler to work with but bypasses data validation and will not give auto-complete for available fields. timeout: Time in seconds to wait until a request timeout error is thrown headers (dict): Custom headers for localhost connections.

Methods

__init__([api_key, endpoint, ...])

Args: api_key (str): A String API key for accessing the MaterialsProject REST interface.

count([criteria])

Return a count of total documents.

get_data_by_id(document_id[, fields])

Query the endpoint for a single document.

search([molecule_ids, property_ids, method, ...])

Query molecules bonding docs using a variety of search criteria.

Attributes

available_fields

primary_key

s3_resource

session

suffix

supports_versions

document_model

alias of MoleculeBondingDoc

search(molecule_ids: MPculeID | list[MPculeID] | None = None, property_ids: str | list[str] | None = None, method: str | None = None, bond_type: str | None = None, max_bond_length: float | None = None, min_bond_length: float | None = None, charge: int | None = None, spin_multiplicity: int | None = None, level_of_theory: str | None = None, solvent: str | None = None, lot_solvent: str | None = None, formula: str | list[str] | None = None, elements: list[str] | None = None, exclude_elements: list[str] | None = None, chemsys: str | list[str] | None = None, num_chunks: int | None = None, chunk_size: int = 1000, all_fields: bool = True, fields: list[str] | None = None)[source]

Query molecules bonding docs using a variety of search criteria.

Parameters:

  • molecule_ids (MPculeID, List[MPculeID]) – List of Materials Project Molecule IDs (MPculeIDs) to return data for.

  • property_ids (str, List[str]) – List of property IDs to return data for.

  • method (str) – Method used to generate bonding data (e.g. “nbo”, “critic2”, or “OpenBabelNN + metal_edge_extender”)

  • bond_type (str) – Bond type of interest (e.g. “C-O” for carbon-oxygen bonds)

  • max_bond_length (float) – Maximum bond length in the molecule of the specified type

  • min_bond_length (float) – Minimum bond length in the molecule of the specified type

  • charge (Tuple[int, int]) – Minimum and maximum charge for the molecule.

  • spin_multiplicity (Tuple[int, int]) – Minimum and maximum spin for the molecule.

  • level_of_theory (str) – Desired level of theory (e.g. “wB97X-V/def2-TZVPPD/SMD”)

  • solvent (str) – Desired solvent (e.g. “SOLVENT=WATER”)

  • lot_solvent (str) – Desired combination of level of theory and solvent (e.g. “wB97X-V/def2-TZVPPD/SMD(SOLVENT=THF)”)

  • formula (str, List[str]) – An alphabetical formula or list of formulas (e.g. “C2 Li2 O4”, [“C2 H4”, “C2 H6”]).

  • elements (List[str]) – A list of elements.

  • exclude_elements (List(str)) – List of elements to exclude.

  • chemsys (str, List[str]) – A chemical system, list of chemical systems (e.g., Li-C-O, [C-O-H-N, Li-N]), or single formula (e.g., C2 H4).

  • 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 MoleculeDoc to return data for. Default is “molecule_id”, “property_id”, “solvent”, “method”, “last_updated” if all_fields is False.

Returns:

([MoleculeBondingDoc]) List of bonding documents

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

Return a count of total documents.

Parameters:

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

Returns:

Count of total results, or string indicating error

Return type:

(int | str)

get_data_by_id(document_id: str, fields: list[str] | None = None) → T

Query the endpoint for a single document.

Parameters:

  • document_id – the unique key for this kind of document, typically a task_id

  • fields – list of fields to return, by default will return all fields

Returns:

A single document.