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Rascaline 0.1.0 documentation
Rascaline 0.1.0 documentation
  • Getting started
    • What is rascaline
    • Installation
    • Tutorials: using rascaline from Python
      • First descriptor computation
      • Changing SOAP hyper parameters
  • How-to guides
    • Computing SOAP features
    • Sample Selection
    • Property Selection
    • Keys selection
    • Laplacian eigenstate basis
    • Splined radial integral
    • Long-range only LODE descriptor
  • Reference guides
    • Calculator reference
      • Spherical expansion
      • Spherical expansion by pair
      • LODE spherical expansion
      • SOAP radial spectrum
      • SOAP power spectrum
      • Atomic Composition
      • Neighbor List
      • Sorted distance vector
    • API documentation
      • Python
        • Available system implementation
        • Available Calculators
        • Utils
          • Atomic Density
          • Radial Basis
          • PowerSpectrum
          • Splined radial integrals
          • Clebsch-Gordan products
        • Miscellaneous
      • TorchScript
        • System
        • Calculators
        • Utils
          • PowerSpectrum
          • Clebsch-Gordan products
        • TorchScript C++ API reference
          • Calculators
      • Rust
      • C
        • Defining systems
        • Dealing with calculators
        • Miscellaneous
      • C++
        • Defining systems
        • Dealing with calculators
        • Miscellaneous
  • Explanations
    • Core concepts of rascaline
    • What is SOAP
    • Rotation-Adapted Features
  • Developer documentation
    • Getting started
    • How-to guides
      • Adding a new calculator
      • Profiling calculation
    • Explanations
      • Code organization
      • Python and C interface
      • SOAP and LODE radial integrals
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How-to guides¶

  • Adding a new calculator
    • Introduction
    • The traits we’ll use
    • Implementation
    • Testing the new calculator
    • Documenting the new calculator
  • Profiling calculation
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Adding a new calculator
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Getting started
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