Source code for metatensor.operations.block_from_array

from ._classes import Labels, TensorBlock




def block_from_array(array) -> TensorBlock:
    """
    Creates a simple TensorBlock from an array.

    The metadata in the resulting :py:class:`TensorBlock` is filled with ranges
    of integers. This function should be seen as a quick way of creating a
    :py:class:`TensorBlock` from arbitrary data. However, the metadata generated
    in this way has little meaning.

    :param array: An array with two or more dimensions. This can either be a
        :py:class:`numpy.ndarray` or a :py:class:`torch.Tensor`.

    :return: A :py:class:`TensorBlock` whose values correspond to the provided
        ``array``. The metadata names are set to ``"sample"`` for samples;
        ``"component_1"``, ``"component_2"``, ... for components; and
        ``property`` for properties. The number of ``component`` labels is
        adapted to the dimensionality of the input array. The metadata
        associated with each label is a range of integers going from 0 to the
        size of the corresponding axis. The returned :py:class:`TensorBlock` has
        no gradients.


    >>> import numpy as np
    >>> import metatensor
    >>> # Construct a simple 4D array:
    >>> array = np.linspace(0, 10, 42).reshape((7, 3, 1, 2))
    >>> # Transform it into a TensorBlock:
    >>> tensor_block = metatensor.block_from_array(array)
    >>> print(tensor_block)
    TensorBlock
        samples (7): ['sample']
        components (3, 1): ['component_1', 'component_2']
        properties (2): ['property']
        gradients: None
    >>> # The data inside the TensorBlock will correspond to the provided array:
    >>> print(np.all(array == tensor_block.values))
    True
    """

    shape = array.shape
    n_dimensions = len(shape)
    if n_dimensions < 2:
        raise ValueError(
            f"the array provided to `block_from_array` \
            must have at least two dimensions. Too few provided: {n_dimensions}"
        )

    components = [
        Labels.range(f"component_{component_index+1}", axis_size)
        for component_index, axis_size in enumerate(shape[1:-1])
    ]

    return TensorBlock(
        values=array,
        samples=Labels.range("sample", shape[0]),
        components=components,
        properties=Labels.range("property", shape[-1]),
    )