Add SO(3)/O(3)-averaging calculator wrappers

[ppegolo]

Contributor (creator of pull-request) checklist

• Tests updated (for new features and bugfixes)?
• Documentation updated (for new features)?

Reviewer checklist

• CHANGELOG updated with public API or any other important changes?

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[Luthaf]

The code looks fine overall, it would need some tests and documentation (maybe even worth a separate tutorial!)

[Luthaf]

Looks good overall, thanks a lot!

Do you also want to add a tutorial here explaining why one would want to use this (I guess computing phonons?)

[ppegolo]

Do you also want to add a tutorial here explaining why one would want to use this (I guess computing phonons?)

I would pospone tutorials at a later stage (I can open an issue about it)

[Luthaf]

Looks good, only a couple of small improvement suggestions from me.

I would pospone tutorials at a later stage (I can open an issue about it)

That works, but please do open an issue about it!

[Copilot]

Pull Request Overview

This pull request adds symmetrization capabilities to the ASE calculator, enabling rotationally-averaged predictions for non-equivariant models. The changes introduce a new SymmetrizedCalculator class that wraps a MetatomicCalculator and averages its predictions over rotations to make them approximately equivariant.

• Adds SymmetrizedCalculator class implementing O(3) rotational averaging via Lebedev quadrature
• Extends MetatomicCalculator.compute_energy() to support per-atom energy computation
• Adds comprehensive test suite for symmetrization functionality

Reviewed Changes

Copilot reviewed 6 out of 6 changed files in this pull request and generated 11 comments.

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File	Description
tox.ini	Adds scipy and spglib dependencies required for symmetrization features
python/metatomic_torch/tests/symmetrized_ase_calculator.py	New comprehensive test file covering symmetrization, quadrature, space group averaging, and rotational invariance
python/metatomic_torch/tests/ase_calculator.py	Updates test coverage for new compute_energies parameter in compute_energy() method
python/metatomic_torch/metatomic/torch/ase_calculator.py	Implements SymmetrizedCalculator class and adds per-atom energy support to compute_energy()
docs/src/torch/reference/ase.rst	Adds API documentation for new SymmetrizedCalculator class
docs/src/engines/ase.rst	Documents rotationally-averaged prediction capability for non-equivariant models

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[Luthaf]

Thanks a lot @ppegolo, this is very nice!