Crate metatensor

Metatensor

Metatensor is a library providing a specialized data storage format for atomistic machine learning (think numpy or torch.Tensor, but also carrying extra metadata for atomistic systems).

The core of the format is implemented in metatensor-core, and exported as a C API. This C API is then re-exported to Rust in this crate. By default, metatensor-core is distributed as a shared library that you’ll need to install separately on end user machines.

Features

You can enable the static feature in Cargo.toml to use a static build of the C API, removing the need to carry around the metatensor-core shared library.

[dependencies]
metatensor = {version = "...", features = ["static"]}

Re-exports

• pub use self::errors::Error;

Modules

• c_api
  Rust definition corresponding to metatensor-core C-API.
• errors
• io
  Input/Output facilities for storing TensorMap on disk

Structs

• ArrayRef
  Reference to a data array in metatensor-core
• ArrayRefMut
  Mutable reference to a data array in metatensor-core
• EmptyArray
  An implementation of the Array trait without any data.
• GradientsIter
  Iterator over parameter/TensorBlockRef pairs for all gradients in a TensorBlockRef
• GradientsMutIter
  Iterator over parameter/TensorBlockRefMut pairs for all gradients in a TensorBlockRefMut
• LabelValue
  A single value inside a label.
• Labels
  A set of labels used to carry metadata associated with a tensor map.
• LabelsBuilder
  Builder for Labels
• LabelsFixedSizeIter
  Iterator over entries in a set of Labels as fixed size arrays
• LabelsIter
  Iterator over Labels entries
• LazyMetadata
  Lazily accessed metadata inside a TensorBlock
• TensorBlock
  A single block, containing both values & optionally gradients of these values w.r.t. any relevant quantity.
• TensorBlockRef
  Reference to a TensorBlock
• TensorBlockRefMut
  Mutable reference to a TensorBlock
• TensorMap
  TensorMap is the main user-facing struct of this library, and can store any kind of data used in atomistic machine learning.
• TensorMapIter
  Iterator over key/block pairs in a TensorMap
• TensorMapIterMut
  Iterator over key/block pairs in a TensorMap, with mutable access to the blocks

Traits

• Array
  The Array trait is used by metatensor to manage different kind of data array with a single API. Metatensor only knows about Box<dyn Array>, and manipulate the data through the functions on this trait.

Functions

• c_api_install_dir
  Path where the metatensor shared library has been built