mp_api.client.routes.materials.charge_density.ChargeDensityRester

class mp_api.client.routes.materials.charge_density.ChargeDensityRester(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)

Bases: BaseRester[ChgcarDataDoc]

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.
download_for_task_ids(path, task_ids[, ext])	Download a set of charge densities.
get_data_by_id(document_id[, fields])	Query the endpoint for a single document.
search([task_ids, num_chunks, chunk_size])	A search method to find what charge densities are available via this API.

Attributes

available_fields
boto_resource
primary_key
s3_resource
session
suffix
supports_versions

document_model

alias of ChgcarDataDoc

download_for_task_ids(path: str, task_ids: list[str], ext: Literal['json.gz', 'json', 'mpk', 'mpk.gz'] = 'json.gz') → int

Download a set of charge densities.

Parameters:

path – Your local directory to save the charge densities to. Each charge

density will be serialized as a separate JSON file with name given by the relevant task_id. :param task_ids: A list of task_ids. :param ext: Choose from any file type supported by monty, e.g. json or msgpack. :return: An integer for the number of charge densities saved.

search(task_ids: list[str] | None = None, num_chunks: int | None = 1, chunk_size: int = 10) → list[ChgcarDataDoc] | list[dict]

A search method to find what charge densities are available via this API.

Parameters:

• task_ids (List[str]) – List of Materials Project IDs to return data for.

• 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.

Returns:

A list of ChgcarDataDoc that contain task_id references.

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.