Implement augmentation routines in metatomic#264
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Adds batched O(3) augmentation for System objects and TensorMaps: - _wigner.py: real Wigner-D matrices from ZYZ Euler angles via the Risbo/Trapani-Navaza recurrence, adapted from the spherical package - _augmentation.py: _apply_augmentations applies per-system rotation and improper-rotation matrices to positions, cell vectors, neighbor lists, and scalar/Cartesian/spherical TensorMaps; public API exposes random_rotations (Haar-uniform SO(3)/O(3) sampling via quaternions) and apply_augmentations (validates inputs, derives Wigner-D matrices internally from ZYZ decomposition) - __init__.py: export random_rotations and apply_augmentations
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Augmentation is currently implemented in metatrain, and it depends on
sphericalfor augmentation of spherical targets.In prepraration for the
SymmetrizedModelPR (currently #119, that would depend on metatrain just for the augmentation routines) I re-implemented the relevant parts of spherical (MIT license) here, getting rid of unnecessary stuff and most dependencies, and all the necessary functions that handle augmentation.Contributor (creator of pull-request) checklist
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