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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
b0debd6
Start implementing O3Sampler, TokenProjector
ppegolo Oct 10, 2025
d606508
Importable version
jwa7 Oct 12, 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
276e483
Cleanup
ppegolo Nov 6, 2025
712c2ae
avoid using new torch functions
ppegolo Nov 6, 2025
b309c31
allow for per-atom energies maybe
ppegolo Nov 6, 2025
4219570
Allow for per-atom predictions
ppegolo Nov 7, 2025
60135e3
Fix per atom energies
ppegolo Nov 10, 2025
8c28e68
Merge branch 'main' into rotational-average
ppegolo Nov 10, 2025
59114f6
Fix a few things
ppegolo Nov 10, 2025
d6ce60a
Update docs/src/engines/ase.rst
ppegolo Nov 11, 2025
88364fb
Merge branch 'rotational-average' into token_rotations
ppegolo Nov 11, 2025
51292c6
Start implementing O(3) mean/std
ppegolo Nov 11, 2025
66c4bf7
Fixes
ppegolo Nov 11, 2025
372772a
allow per atom
ppegolo Nov 12, 2025
76e455d
Merge branch 'main' into token_rotations
ppegolo Nov 12, 2025
b84a73b
Seemingly working but slow implementation
ppegolo Nov 12, 2025
aeb713b
A few changes
ppegolo Nov 14, 2025
5a4a55a
Add character projections (to be tested)
ppegolo Nov 14, 2025
3065438
Make faster
ppegolo Nov 14, 2025
6e64b07
Merge branch 'main' into token_rotations
ppegolo Nov 14, 2025
c9f6a51
Make torchscriptable and add docstrings
ppegolo Nov 18, 2025
946e2f0
Merge branch 'main' into token_rotations
ppegolo Nov 18, 2025
7695dfb
Fix bug
ppegolo Nov 19, 2025
e328828
Merge branch 'main' into token_rotations
ppegolo Nov 19, 2025
6111a5b
detach grads
ppegolo Nov 21, 2025
3147311
update
ppegolo Nov 21, 2025
fc28cd2
fix normalization
ppegolo Nov 21, 2025
3ac3b21
- Added flag for target
MichelangeloDomina Nov 25, 2025
f1fcac5
Added decomposition of the stress into l=0 and l=2 components (and TY…
MichelangeloDomina Nov 26, 2025
50e39d9
Added flag for full_diagnostic, check on the character vs lebedev ord…
MichelangeloDomina Nov 27, 2025
4e91738
Avoid evaluating the characters when full_diagnostic == False
MichelangeloDomina Nov 27, 2025
3463def
Removed the flag full_diagnostics. Instead created a duplicate for th…
MichelangeloDomina Nov 27, 2025
f3826ef
Merge branch 'main' into token_rotations
ppegolo Nov 29, 2025
8ea7466
fix stress decomposition
ppegolo Nov 29, 2025
428d38d
Clarified docstring
ceriottm Dec 1, 2025
81d18d5
fix bug for batched system evaluation
ppegolo Dec 1, 2025
6b21fef
start moving SymmetrizedModel methods to external utils
ppegolo Dec 1, 2025
59724c5
Decomposition of energy forces, stress
jwa7 Dec 2, 2025
537ad94
Make compatible with diagnostic 'deep' tokens
jwa7 Dec 2, 2025
5867928
Fix nasty bug
ppegolo Dec 4, 2025
09ec4e3
Add arg to switch off token projections
jwa7 Dec 13, 2025
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5 changes: 5 additions & 0 deletions python/metatomic_torch/metatomic/torch/__init__.py
Original file line number Diff line number Diff line change
Expand Up @@ -69,5 +69,10 @@ def __getattr__(name):
import metatomic.torch.ase_calculator

return metatomic.torch.ase_calculator

elif name == "rotational_utils":
import metatomic.torch.rotational_utils

return metatomic.torch.rotational_utils
else:
raise AttributeError(f"module {__name__!r} has no attribute {name!r}")
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