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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

@nedtaylor nedtaylor merged commit 5fbd2a8 into development May 23, 2025
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@nedtaylor nedtaylor deleted the 34-proposal-add-smooth-cutoffs-to-distance-tolerances branch May 26, 2025 13:27
nedtaylor added a commit that referenced this pull request Jun 13, 2025
…tion

## 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](https://numpydoc.readthedocs.io/en/latest/format.html)
- 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
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