cuRDF

Contents:

  • Quickstart
    • Installation
    • A single ASE structure
    • An ASE trajectory
    • An MDAnalysis trajectory
    • Saving and reusing results
  • Methods
    • What the RDF measures
    • Radial bins
    • Same-species normalization
    • Cross-species normalization
    • Trajectory averaging
    • Cells and periodic boundaries
    • Numerical and performance controls
  • API
    • rdf: structures and trajectories
      • Entry-point parameters
      • Calculation parameters
      • Frame selection and source behavior
      • Output formats
    • compute_rdf: one frame of coordinates
    • accumulate_rdf: a frame iterator
    • plot_rdf: plot a saved or computed curve
  • Troubleshooting
    • CUDA is not available
    • A species selection is empty
    • A cell is missing or invalid
    • No frames or no possible pairs
    • Neighbour capacity or GPU memory is insufficient
    • The RDF differs from another package
    • A saved file or plot is missing
    • What the CI tests cover
cuRDF
  • Search

© Copyright 2025, Joseph Hart.

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