Changelog#

All notable changes to metatensor-operations are documented here, following the keep a changelog format. This project follows Semantic Versioning.

Unreleased#

Version 0.2.0 - 2024-02-07#

Changed#

  • join() operation now includes the sort_samples argument to control the sorting of samples in the output joined TensorMap. This defaults to False, opposite to the previous default behaviour.

Added#

  • detach() operation to detach all values in a TensorMap/TensorBlock from any computational graph

  • requires_grad() operation to set the requires_grad of all values in a TensorMap/TensorBlock when storing data in torch Tensors.

Removed#

  • the to operation was removed. Similar functionality is now offered by TensorMap.to, TensorBlock.to, and the operations detach() and requires_grad().

Version 0.1.0 - 2023-10-11#

Added#

  • Creation operations: empty_like(), ones_like(), zeros_like(), random_like(), block_from_array();

  • Linear algebra: dot(), lstsq(), solve();

  • Logic function: allclose(), equal(), equal_metadata();

  • Manipulation operations: drop_blocks(), join(), manipulate dimension, one_hot(), remove_gradients(), samples reduction, slice(), split(), to();

  • Mathematical functions: abs(), add(), divide(), multiply(), pow(), subtract();

  • Set operations: unique_metadata(), sort();