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2022-09-04

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@mariogeiger mariogeiger released this 04 Sep 17:44
· 566 commits to main since this release

Added

  • Simple irreps indexing of IrrepsArray: like x[..., "10x0e"] but not x[..., "0e + 1e"]
  • e3nn.concatenate, e3nn.mean, e3nn.sum
  • e3nn.norm for IrrepsArray
  • e3nn.tensor_product
  • e3nn.normal
  • Better support of + - * / operators for IrrepsArray
  • Add new operator e3nn.grad: it takes an IrrepsArray -> IrrepsArray function and returns a IrrepsArray -> IrrepsArray function
  • Add support of operator IrrepsArray ** scalar
  • Add support of x[..., 3:6] for IrrepsArray
  • Add e3nn.reduced_tensor_product_basis
  • Add e3nn.stack

Removed

  • IrrepsArray.cat is now deprecated and replaced by e3nn.concatenate
  • e3nn.full_tensor_product is now deprecated and replaced by e3nn.tensor_product
  • e3nn.FullyConnectedTensorProduct is now deprecated in favor of e3nn.tensor_product and e3nn.Linear
  • breaking change remove IrrepsArray.from_any
  • breaking change remove option optimize_einsums, (it is now always True)

Changed

  • breaking change rewrite the equivariance_error and assert_equivariant functions

Full Changelog: 0.8.0...0.9.0