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Add smooth cutoffs to distance tolerances #44
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Merged
nedtaylor
merged 45 commits into
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34-proposal-add-smooth-cutoffs-to-distance-tolerances
May 23, 2025
Merged
Add smooth cutoffs to distance tolerances #44
nedtaylor
merged 45 commits into
development
from
34-proposal-add-smooth-cutoffs-to-distance-tolerances
May 23, 2025
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nedtaylor
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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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Added
evaluate_point()set_method_ratio_defaultprocedureChanged
moducalls tonorm2evaluateandviabilitymodulesatom_ignore_indexarray to boolean insidebasis_typeFixed
Issues
Closes #34