kliff.dataset.dataset_torch

class kliff.dataset.dataset_torch.FingerprintsDataset(filename, transform=None)

Atomic environment fingerprints dataset used by torch models.

Parameters:

• filename (Path) – to the fingerprints file.

• transform (Optional[Callable]) – transform to be applied on a sample.

kliff.dataset.dataset_torch.fingerprints_collate_fn(batch)

Convert a batch of samples into tensor.

Unlike the default collate_fn(), which stack samples in the batch (requiring each sample having the same dimension), this function does not do the stack.

Parameters:

batch – A batch of samples.

Returns:

A list of tensor.