mp_api.client.routes.molecules.jcesr.JcesrMoleculesRester¶
- class mp_api.client.routes.molecules.jcesr.JcesrMoleculesRester(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[MoleculesDoc]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([charge, elements, EA, IE, ...])Query equations of state docs using a variety of search criteria.
Attributes
available_fieldsprimary_keys3_resourcesessionsuffixsupports_versions- document_model¶
alias of
MoleculesDoc
- search(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:
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
