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metatensor 0.1.1 documentation
metatensor 0.1.1 documentation

Content:

  • Getting started
    • Installing metatensor
    • Goals of this library
    • Core concepts
  • API reference
    • Python API reference
      • TensorMap
      • TensorBlock
      • Labels
      • Serialization
      • Data arrays
      • Miscelaneous
      • Changelog
    • Python operations reference
      • Checks
        • checks_enabled()
        • unsafe_enable_checks()
        • unsafe_disable_checks()
      • 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
        • detach()
        • drop_blocks()
        • join()
        • manipulate dimension
        • one_hot()
        • remove_gradients()
        • requires_grad()
        • samples reduction
        • slice()
        • split()
      • Mathematical functions
        • abs()
        • add()
        • divide()
        • multiply()
        • pow()
        • subtract()
      • Set operations
        • unique_metadata()
        • sort()
      • Changelog
    • C++ API reference
      • TensorMap
      • Labels
      • TensorBlock
      • Data arrays
      • Miscelaneous
      • Changelog
    • C API reference
      • TensorMap
      • Labels
      • TensorBlock
      • Data arrays
      • Miscelaneous
      • Changelog
    • Rust API reference
    • TorchScript API reference
      • TensorMap
      • TensorBlock
      • Labels
      • Serialization
      • Changelog
      • TorchScript C++ API reference
        • TensorMap
        • TensorBlock
        • Labels
        • Miscellaneous
  • Atomistic Models
    • API reference
      • Systems
      • Models
      • Atomic Simulation Environment (ASE) integration
      • C++ API reference
        • Systems
        • Models
    • Standard model outputs
    • Tutorials
      • Exporting a model
      • Running Molecular Dynamics with ASE
  • Developer documentation
    • Getting started
    • Code organization
    • Version number management
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Getting started#

The following sections describes how to install metatensor, and how the metatensor data format works.

  • Installing metatensor
    • Installing the Python library
    • Installing the C and C++ library
    • Using the Rust library
    • Installing the TorchScript bindings
  • Goals of this library
    • Metatensor as an exchange format
    • Metatensor as a prototyping tool
    • Metatensor for running simulation with custom models
  • Core concepts
    • TensorMap
    • Labels
    • TensorBlock
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