mattertune.configs.data.xyz

class mattertune.configs.data.xyz.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.xyz.XYZDatasetConfig(*, type='xyz', src, down_sample=None, down_sample_refill=False)[source]
Parameters:

  • type (Literal['xyz'])

  • src (str | Path)

  • down_sample (int | None)

  • down_sample_refill (bool)

type: Literal['xyz']

Discriminator for the XYZ dataset.

src: str | Path

The path to the XYZ dataset.

down_sample: int | None

Down sample the dataset

down_sample_refill: bool

Refill the dataset after down sampling to achieve the same length as the original dataset

create_dataset()[source]