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Add smooth cutoffs to distance tolerances#44

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nedtaylor merged 45 commits intodevelopmentfrom
34-proposal-add-smooth-cutoffs-to-distance-tolerances
May 23, 2025
Merged

Add smooth cutoffs to distance tolerances#44
nedtaylor merged 45 commits intodevelopmentfrom
34-proposal-add-smooth-cutoffs-to-distance-tolerances

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@nedtaylor nedtaylor commented May 14, 2025

Added

  • Added smooth cutoffs to distance tolerances
  • Added smooth cutoffs to 3- and 4-body contributions to evaluate_point()
    • Viability function is now a more continuous surface (abrupt when transitioning below cutoff_min)
  • Added descriptor generator procedure
  • Added unit tests for distribution convergence
  • Added probability density generation procedure
  • Added set_method_ratio_default procedure

Changed

  • Changed Python docstrings style to match NumPy Style Guide
  • Specified expected types for Python arguments
  • Converted all custom modu calls to norm2
  • Optimised evaluate and viability modules
  • Optimised array indexing
  • Moved atom_ignore_index array to boolean inside basis_type
    • Acts as a mask for atoms

Fixed

  • Fixed handling of optional method ratio

Issues

Closes #34

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Should there also be a smoothing function near minimum bond distance?

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