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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
fe468ad
Update python/metatomic_torch/metatomic/torch/ase_calculator.py
ppegolo Oct 29, 2025
6121714
Update docstrings
ppegolo Oct 29, 2025
d487b5c
Merge branch 'main' into rotational-average
ppegolo Oct 29, 2025
b2bd3d2
Update docs
ppegolo Oct 29, 2025
a45fdb7
Implement Guillaume's suggestions
ppegolo Oct 29, 2025
cfa6c55
Add to the docs that `apply_space_group_symmetry` has no effect for n…
ppegolo Oct 29, 2025
24788fc
fix tests
ppegolo Oct 29, 2025
c84c297
update tests to increase coverage
ppegolo Oct 29, 2025
688d980
Fix tests
ppegolo Oct 29, 2025
5bb64d4
Various updates
ppegolo Nov 5, 2025
c779e94
Merge branch 'main' into rotational-average
ppegolo Nov 5, 2025
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4 changes: 4 additions & 0 deletions docs/src/engines/ase.rst
Original file line number Diff line number Diff line change
Expand Up @@ -23,6 +23,10 @@ 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 <https://docs.metatensor.org/metatrain/latest/architectures/pet.html>`_,
rotatonally-averaged energies, forces, and stresses can be computed using
:py:class:`metatomic.torch.ase_calculator.SymmetrizedCalculator`.

How to install the code
^^^^^^^^^^^^^^^^^^^^^^^
Expand Down
4 changes: 4 additions & 0 deletions docs/src/torch/reference/ase.rst
Original file line number Diff line number Diff line change
Expand Up @@ -17,3 +17,7 @@ not just the energy, through the
.. autoclass:: metatomic.torch.ase_calculator.MetatomicCalculator
:show-inheritance:
:members:

.. autoclass:: metatomic.torch.ase_calculator.SymmetrizedCalculator
:show-inheritance:
:members:
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