2022-09-27

Added

• e3nn.reduced_symmetric_tensor_product_basis(irreps: Irreps, order: int)
• e3nn.IrrepsArray.filtered(keep: List[Irrep])
• e3nn.reduced_tensor_product_basis(formula_or_irreps_list: Union[str, List[e3nn.Irreps]], ...)
• IrrepsArray.at[i].set(v) and IrrepsArray.at[i].add(v)
• add Irreps.is_scalar

Full Changelog: 0.9.0...0.9.1

2022-09-04

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

2022-08-11

Changed

• breaking change change the ordering of Irrep. Now it matches with Irrep.iterator.
• breaking change Irrep("1e") == "1e" and Irreps("1e + 2e") == "1e + 2e" are now True.
• breaking change Linear simplify the irreps_out which might cause reshape of the parameters.
• index_add supports IrrepArray

Added

• broadcast for Linear
• argument channel_out to Linear for convenience
• Irreps can be created from a MulIrrep
• "0e" + Irreps("1e") is now supported
• "0e" + Irrep("1e") is now supported
• map_back argument to index_add
• IrrepsArray.split(list of irreps)
• poly_envelope function

2022-08-03

Changed

• breaking change rename IrrepsData into IrrepsArray
• breaking change IrrepsArray.shape is now equal to contiguous.shape (instead of contiguous.shape[:-1])
• breaking change IrrepsArray * array requires array.shape[-1] to be 1 or array to be a scalar
• breaking change IrrepsArray.contiguous is renamed in IrrepsArray.array
• breaking change IrrepsArray.new is renamed in IrrepsArray.from_any
• spherical_harmonics normalization is now set to component like everything else.

Removed

• breaking change IrrepsArray.from_contiguous is removed. Use IrrepsArray(irreps, array) instead.

Added

• add e3nn.config to set global defaults parameters
• __getindex__ to IrrepsData
• gradient_normalization argument that can be element or path
• path_normalization can be a number between 0 and 1
• add nearest interpolation for zoom, default is linear
• implement custom_jvp for spherical harmonics

2022-06-29

Added

• Docker image

2022-06-29

Added

• add the sh function that does not use IrrepsData as input/output
• legendre algorithm to compute spherical harmonics
• add flag algorithm to specify the algorithm to use for computing spherical harmonics, use legendre for large L.
• experimental.voxel_convolution: add optional dynamic steps (not static for jit)

2022-06-09

Changed

• fix a bug in experimental.voxel_convolution constructor

2022-06-09

Added

• Function matrix to FunctionalLinear
• experimental.voxel_convolution: padding and add self-connection into the convolution kernel
• experimental.voxel_pooling: add output_size argument to the zoom function
• IrrepsData: list attribute is now lazily initialized
• experimental.voxel_convolution: add possibility to have different radial functions depenfing on the spherical harmonic degree

Changed

• Behavior of eps in BatchNorm. Now input / sqrt((1 - eps) * norm^2 + eps) instead of input / sqrt(norm^2 + eps)
• Optimized spherical_harmonics by decomposing the order in powers of 2. It is supposed to improve stability because less operations are performed for high orders. It improves the performance when computing a single order.
• Optimized spherical_harmonics by using dense matrix multiplication instead of sparse matrix multiplication.

2022-05-24

Added

• add loop argument to radius_graph

Changed

• use dataclasses.dataclass instead of custom dataclass
• Get Clebsch-Gordan coefficients from qutip and a change of basis
• Add start_zero and end_zero arguments to function soft_one_hot_linspace

2022-03-26

Added

• IrrepsData can be given as argument of spherical_harmonics
• added broadcasting of IrrepsData, elementwise_tensor_product, FullyConnectedTensorProduct, full_tensor_product

Changed

• BatchNorm supports None
• BatchNorm supports change default value of eps from 1e-5 to 1e-4
• gate change default odd activation to (1 - exp(x^2)) * x

Full Changelog: 0.4.2...0.4.3