metatomic-torch v0.1.17

This release of metatomic-torch comes with the following changes:

Added

• Added metatomic.torch.SymmetrizedModel for finite-quadrature O(3) averaging, equivariance variances, and character projections of existing atomistic models.

Changed

• O3Transformation has been renamed to O3Transformations and is now a torch.nn.Module holding a batch of one or more O(3) operations. It is compatible with TorchScript and has member functions to transform systems, TensorMap, Cartesian tensors, and spherical tensors; as well as functions to apply the reverse of the transformations.
• Renamed O3Transformations.is_inverted to improper_mask.

Removed

• Removed the transform_system, transform_block, and transform_tensor free functions from metatomic.torch.o3; use the O3Transformations methods instead.

Fixed

• O3Transformations.transform_spherical no longer applies the (-1)^ell parity factor for proper transformations with sigma = -1.
• Wigner-D evaluation is now stable near the ZYZ Euler-angle poles.
• Transforming a System now preserves autograd for registered neighbor lists.