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Add SO(3)/O(3)-averaging calculator wrappers #85

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Add SO(3)/O(3)-averaging calculator wrappers #85

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@ppegolo ppegolo commented Sep 10, 2025 •
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Luthaf
Luthaf reviewed Oct 2, 2025
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The code looks fine overall, it would need some tests and documentation (maybe even worth a separate tutorial!)

@ppegolo ppegolo marked this pull request as ready for review October 9, 2025 12:07
@ppegolo ppegolo requested review from Luthaf and jwa7 October 9, 2025 12:55
Luthaf
Luthaf reviewed Oct 13, 2025
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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?)

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ppegolo commented Oct 29, 2025

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)

@ppegolo ppegolo requested a review from Luthaf October 29, 2025 15:37
Luthaf
Luthaf reviewed Nov 3, 2025
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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!

python/metatomic_torch/metatomic/torch/ase_calculator.py
:param \*\*kwargs: additional arguments passed to the ASE Calculator constructor
"""

implemented_properties = ["energy", "forces", "stress"]
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should this also do per-atom "energies"?

python/metatomic_torch/tests/symmetrized_ase_calculator.py Outdated
return P0, P1, P2, P3


class MockAnisoCalculator:
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Instead of making this an ase Calculator, could we make it a metatomic model? This was we can re-use it if/when we move to make rotational average available for everyone.

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