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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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7ed97e9
Remove net forces in ASE calculator
ppegolo Sep 10, 2025
159b174
Add SO3 and O3 averaging calculators
ppegolo Sep 10, 2025
186810f
Merge branch 'main' into rotational-average
ppegolo Sep 10, 2025
484a4a2
Update
ppegolo Sep 10, 2025
84706dc
Fix typing
ppegolo Sep 10, 2025
ea98c0d
Make scipy an optional dependency
ppegolo Sep 10, 2025
d375984
Update rotation routines
ppegolo Sep 16, 2025
57c953e
Simplify args
ppegolo Sep 17, 2025
b6354b7
Fix bug
ppegolo Sep 17, 2025
6a09b26
Add group symmetrization
ppegolo Sep 17, 2025
704b923
small change
ppegolo Sep 20, 2025
971c22b
clean up and add tests
ppegolo Oct 9, 2025
4319e31
Merge branch 'main' into rotational-average
ppegolo Oct 9, 2025
6eec538
lint
ppegolo Oct 9, 2025
a935bf4
add deps for testing
ppegolo Oct 9, 2025
bb96a6e
Add mention in the docs
ppegolo Oct 9, 2025
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2 changes: 2 additions & 0 deletions docs/src/engines/ase.rst
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Expand Up @@ -23,6 +23,8 @@ Supported model outputs
:py:meth:`ase.Atoms.get_forces`, …);
- arbitrary outputs can be computed for any :py:class:`ase.Atoms` using
:py:meth:`MetatomicCalculator.run_model`;
- for non-equivariant architectures like PET, rotatonally-averaged energies, forces,
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Worth a link to PET in metatrain, and maybe also link to another non-equivariant architecture?

and stresses can be computed using :py:class:`SymmetrizedCalculator`.
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You should also add a link to this page: https://docs.metatensor.org/metatomic/latest/torch/reference/ase.html


How to install the code
^^^^^^^^^^^^^^^^^^^^^^^
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