mattertune.configs.data.mp

class mattertune.configs.data.mp.DatasetConfigBase[source]
abstract create_dataset()[source]
Return type:

Dataset[Atoms]

prepare_data()[source]

Prepare the dataset for training.

Use this to download and prepare data. Downloading and saving data with multiple processes (distributed settings) will result in corrupted data. Lightning ensures this method is called only within a single process, so you can safely add your downloading logic within this method.

classmethod ensure_dependencies()[source]

Ensure that all dependencies are installed.

This method should raise an exception if any dependencies are missing, with a message indicating which dependencies are missing and how to install them.

class mattertune.configs.data.mp.MPDatasetConfig(*, type='mp', api, fields, query)[source]

Configuration for a dataset stored in the Materials Project database.

Parameters:

  • type (Literal['mp'])

  • api (str)

  • fields (list[str])

  • query (dict)

type: Literal['mp']

Discriminator for the MP dataset.

api: str

Input API key for the Materials Project database.

fields: list[str]

Fields to retrieve from the Materials Project database.

query: dict

Query to filter the data from the Materials Project database.

create_dataset()[source]