Source code for metatensor.operations.unique_metadata
"""
Module for finding unique metadata for TensorMaps and TensorBlocks
"""
from typing import List, Optional, Tuple, Union
from . import _dispatch
from ._backend import (
Labels,
TensorBlock,
TensorMap,
check_isinstance,
torch_jit_is_scripting,
torch_jit_script,
)
def _unique_from_blocks(
blocks: List[TensorBlock],
axis: str,
names: List[str],
) -> Labels:
"""
Finds the unique metadata of a list of blocks along the given ``axis`` and for the
specified ``names``.
"""
all_values = []
for block in blocks:
if axis == "samples":
all_values.append(block.samples.view(names).values)
else:
assert axis == "properties"
all_values.append(block.properties.view(names).values)
unique_values = _dispatch.unique(_dispatch.concatenate(all_values, axis=0), axis=0)
return Labels(names=names, values=unique_values)
def _check_args(
axis: str,
names: List[str],
gradient: Optional[str] = None,
):
"""Checks input args for `unique_metadata_block`"""
if not torch_jit_is_scripting():
if not isinstance(axis, str):
raise TypeError(f"`axis` must be a string, not {type(axis)}")
if not isinstance(names, list):
raise TypeError(f"`names` must be a list of strings, not {type(names)}")
for name in names:
if not isinstance(name, str):
raise TypeError(f"`names` elements must be a strings, not {type(name)}")
if gradient is not None:
if not torch_jit_is_scripting():
if not isinstance(gradient, str):
raise TypeError(f"`gradient` must be a string, not {type(gradient)}")
if axis not in ["samples", "properties"]:
raise ValueError(
f"`axis` must be either 'samples' or 'properties', not '{axis}'"
)
[docs]
@torch_jit_script
def unique_metadata(
tensor: TensorMap,
axis: str,
names: Union[List[str], Tuple[str], str],
gradient: Optional[str] = None,
) -> Labels:
"""
Returns a :py:class:`Labels` object containing the unique metadata across all blocks
of the input :py:class:`TensorMap` ``tensor``. Unique Labels are returned for the
specified ``axis`` (either ``"samples"`` or ``"properties"``) and metadata
``names``.
Passing ``gradient`` as a ``str`` corresponding to a gradient parameter (for
instance ``"strain"`` or ``"positions"``) returns the unique indices only for the
gradient blocks. Note that gradient blocks by definition have the same properties
metadata as their parent :py:class:`TensorBlock`.
An empty :py:class:`Labels` object is returned if there are no indices in the
(gradient) blocks of ``tensor`` corresponding to the specified ``axis`` and
``names``. This will have length zero but the names will be the same as passed in
``names``.
For example, to find the unique ``"system"`` indices in the ``"samples"`` metadata
present in a given :py:class:`TensorMap`:
>>> import numpy as np
>>> from metatensor import Labels, TensorBlock, TensorMap
>>> import metatensor
>>> block = TensorBlock(
... values=np.random.rand(5, 3),
... samples=Labels(
... names=["system", "atom"],
... values=np.array([[0, 0], [0, 1], [1, 0], [1, 1], [2, 3]]),
... ),
... components=[],
... properties=Labels.range("properties", 3),
... )
>>> keys = Labels(names=["key"], values=np.array([[0]]))
>>> tensor = TensorMap(keys, [block.copy()])
>>> unique_systems = metatensor.unique_metadata(
... tensor,
... axis="samples",
... names=["system"],
... )
>>> unique_systems
Labels(
system
0
1
2
)
Or, to find the unique ``(system, atom)`` pairs of indices in the ``"samples"``
metadata present in the ``"positions"`` gradient blocks of a given
:py:class:`TensorMap`:
>>> gradient = TensorBlock(
... values=np.random.rand(4, 3, 3),
... samples=Labels(
... names=["sample", "system", "atom"],
... values=np.array([[0, 0, 0], [1, 0, 0], [2, 1, 4], [3, 2, 5]]),
... ),
... components=[Labels.range("xyz", 3)],
... properties=Labels.range("properties", 3),
... )
>>> block.add_gradient("positions", gradient)
>>> tensor = TensorMap(keys, [block])
>>> metatensor.unique_metadata(
... tensor,
... axis="samples",
... names=["system", "atom"],
... gradient="positions",
... )
Labels(
system atom
0 0
1 4
2 5
)
:param tensor: the :py:class:`TensorMap` to find unique indices for.
:param axis: a ``str``, either ``"samples"`` or ``"properties"``, corresponding to
the ``axis`` along which the named unique indices should be found.
:param names: a ``str``, ``list`` of ``str``, or ``tuple`` of ``str`` corresponding
to the name(s) of the indices along the specified ``axis`` for which the unique
values should be found.
:param gradient: a ``str`` corresponding to the gradient parameter name for the
gradient blocks to find the unique indices for. If :py:obj:`None` (default), the
unique indices of the :py:class:`TensorBlock` containing the values will be
calculated.
:return: a sorted :py:class:`Labels` object containing the unique metadata for the
blocks of the input ``tensor`` or its gradient blocks for the specified
parameter. Each element in the returned :py:class:`Labels` object has
len(``names``) entries.
"""
# Parse input args
if not torch_jit_is_scripting():
if not check_isinstance(tensor, TensorMap):
raise TypeError(
f"`tensor` must be a metatensor TensorMap, not {type(tensor)}"
)
names = (
[names]
if isinstance(names, str)
else (list(names) if isinstance(names, tuple) else names)
)
_check_args(axis, names, gradient)
# Make a list of the blocks to find unique indices for
if gradient is None:
blocks = tensor.blocks()
else:
blocks = [block.gradient(gradient) for block in tensor.blocks()]
return _unique_from_blocks(blocks, axis, names)
[docs]
@torch_jit_script
def unique_metadata_block(
block: TensorBlock,
axis: str,
names: Union[List[str], Tuple[str], str],
gradient: Optional[str] = None,
) -> Labels:
"""
Returns a :py:class:`Labels` object containing the unique metadata in the input
:py:class:`TensorBlock` ``block``, for the specified ``axis`` (either ``"samples"``
or ``"properties"``) and metadata ``names``.
Passing ``gradient`` as a ``str`` corresponding to a gradient parameter (for
instance ``"strain"`` or ``"positions"``) returns the unique indices only for the
gradient block associated with ``block``. Note that gradient blocks by definition
have the same properties metadata as their parent :py:class:`TensorBlock`.
An empty :py:class:`Labels` object is returned if there are no indices in the
(gradient) blocks of ``tensor`` corresponding to the specified ``axis`` and
``names``. This will have length zero but the names will be the same as passed in
``names``.
:param block: the :py:class:`TensorBlock` to find unique indices for.
:param axis: a str, either ``"samples"`` or ``"properties"``, corresponding to the
``axis`` along which the named unique metadata should be found.
:param names: a ``str``, ``list`` of ``str``, or ``tuple`` of ``str`` corresponding
to the name(s) of the metadata along the specified ``axis`` for which the unique
indices should be found.
:param gradient: a ``str`` corresponding to the gradient parameter name for the
gradient blocks to find the unique metadata for. If :py:obj:`None` (default),
the unique metadata of the regular :py:class:`TensorBlock` objects will be
calculated.
:return: a sorted :py:class:`Labels` object containing the unique metadata for the
input ``block`` or its gradient for the specified parameter. Each element in the
returned :py:class:`Labels` object has len(``names``) entries.
"""
# Parse input args
if not torch_jit_is_scripting():
if not check_isinstance(block, TensorBlock):
raise TypeError(
f"`block` must be a metatensor TensorBlock, not {type(block)}"
)
names = (
[names]
if isinstance(names, str)
else (list(names) if isinstance(names, tuple) else names)
)
_check_args(axis, names, gradient)
# Make a list of the blocks to find unique indices for
if gradient is None:
blocks = [block]
else:
blocks = [block.gradient(gradient)]
return _unique_from_blocks(blocks, axis, names)