Changelog

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

Unreleased

metatensor-core C++

metatensor-core C

metatensor-core Python

metatensor-core Julia

Added

• the Julia bindings to metatensor-core in the Metatensor.jl package

Version 0.1.2 - 2024-01-26

metatensor-core C++

Added

• Offer serialization functionality as free standing functions (i.e. metatensor::io::load) in addition to the existing associated functions (i.e. TensorMap::load) (#453)

• Serialization of labels with Labels::save, Labels::load, Labels::save_buffer, Labels::load_buffer and the corresponding free functions. (#455)

Changed

• TensorMap::save_string_buffer has been replaced with the template version of TensorMap::save_buffer

metatensor-core C

Added

• mts_labels_save, mts_labels_load, mts_labels_save_buffer, and mts_labels_load_buffer to handle serialization of mts_labels_t

metatensor-core Python

Added

• TensorMap.to and TensorBlock.to to change the device, dtype, or backend (numpy or torch) of all arrays stored by metatensor

• Labels.device, TensorBlock.device and TensorMap.device; as well as TensorMap.dtype, and TensorBlock.dtype to query the current device and dtype used by the data.

• Offer serialization functionality as member functions (i.e. TensorMap.load) in addition to the existing free standing functions (i.e. metatensor.load) (#453)

• Serialization of labels with Labels.save, Labels.load, Labels.save_buffer, Labels.load_buffer and the corresponding free functions.

Version 0.1.1 - 2024-01-05

Fixed

• Fixed the build with Cargo 1.75 (#438)

• Allowed saving and loading empty TensorMap; i.e. TensorMap where one of the dimensions of the array has 0 elements (#419)

Version 0.1.0 - 2023-10-11

metatensor-core C

Added

• Initial implementation of all the core classes of metatensor: mts_labels_t, mts_block_t, mts_tensormap_t, mts_array_t and the corresponding functions;

• Serialization for mts_tensormap_t using a format derived from numpy’s npz format

metatensor-core C++

Added

• C++ API for all the C data structures as C++ classes: Labels, TensorBlock, TensorMap;

• Wrapper around mts_array_t as an abstract base class DataArrayBase;

• Basic implementations of DataArrayBase in SimpleDataArray and EmptyDataArray;

• Basic n-dimensional array class NDArray<T>, intended to give a minimal API to use data stored in TensorBlock even if this data does not come from C++ initially;

metatensor-core Python

Added

• Python API for all the C data structures as Python classes: Labels, LabelsEntry, TensorBlock, TensorMap;

• Wrapper around mts_array_t as an abstract base class metatensor.data.Array;

• Implementation of metatensor.data.Array with numpy.ndarray and torch.Tensor;