├── .github ├── ISSUE_TEMPLATE │ └── bug_report.md ├── copy-pr-bot.yaml └── workflows │ ├── doc_build.yml │ ├── doc_build_deploy.yml │ ├── gpu-tests.yml │ ├── nightly-tests.yml │ ├── publish.yml │ ├── style.yml │ └── tests.yml ├── .gitignore ├── .pre-commit-config.yaml ├── CHANGELOG.md ├── CONTRIBUTING.md ├── LICENSES ├── LICENSE ├── Third_party_attr.txt └── noxfile.py ├── README.md ├── VERSION ├── cuequivariance ├── LICENSE ├── README.md ├── Third_party_attr.txt ├── cuequivariance │ ├── VERSION │ ├── __init__.py │ ├── etc │ │ ├── linalg.py │ │ ├── permutations.py │ │ └── sympy_utils.py │ ├── group_theory │ │ ├── __init__.py │ │ ├── descriptors │ │ │ ├── __init__.py │ │ │ ├── irreps_tp.py │ │ │ ├── rotations.py │ │ │ ├── spherical_harmonics_.py │ │ │ ├── symmetric_contractions.py │ │ │ └── transposition.py │ │ ├── equivariant_polynomial.py │ │ ├── equivariant_tensor_product.py │ │ ├── experimental │ │ │ ├── __init__.py │ │ │ ├── e3nn.py │ │ │ ├── escn.py │ │ │ ├── gatr.py │ │ │ └── mace │ │ │ │ ├── __init__.py │ │ │ │ └── symmetric_contractions.py │ │ ├── irreps_array │ │ │ ├── __init__.py │ │ │ ├── context_decorator.py │ │ │ ├── context_irrep_class.py │ │ │ ├── context_layout.py │ │ │ ├── irrep_utils.py │ │ │ ├── irreps.py │ │ │ ├── irreps_and_layout.py │ │ │ ├── irreps_layout.py │ │ │ ├── misc_ui.py │ │ │ ├── numpy_irreps_array.py │ │ │ └── reduced_tensor_product.py │ │ └── representations │ │ │ ├── __init__.py │ │ │ ├── irrep.py │ │ │ ├── irrep_o3.py │ │ │ ├── irrep_so3.py │ │ │ ├── irrep_su2.py │ │ │ └── rep.py │ └── segmented_polynomials │ │ ├── __init__.py │ │ ├── dimensions_dict.py │ │ ├── dispatch.py │ │ ├── dot.py │ │ ├── evaluate.py │ │ ├── operation.py │ │ ├── path.py │ │ ├── segmented_operand.py │ │ ├── segmented_polynomial.py │ │ ├── segmented_tensor_product.py │ │ └── subscripts.py ├── pyproject.toml └── tests │ ├── etc │ └── round_to_rational_test.py │ ├── group_theory │ ├── algebra_test.py │ ├── clebsch_gordan_test.py │ ├── context_test.py │ ├── equivariant_polynomial_test.py │ ├── experimental │ │ ├── escn_test.py │ │ ├── gatr_test.py │ │ └── mace_test.py │ ├── irreps │ │ └── irreps_test.py │ ├── irreps_array_test.py │ ├── reduced_tensor_product_test.py │ └── rep_test.py │ ├── import_test.py │ └── segmented_polynomials │ ├── dot_test.py │ ├── evaluate_test.py │ ├── operation_test.py │ ├── segmented_polynomial_test.py │ ├── segmented_tensor_product_test.py │ └── subscripts_test.py ├── cuequivariance_jax ├── LICENSE ├── README.md ├── Third_party_attr.txt ├── cuequivariance_jax │ ├── VERSION │ ├── __init__.py │ ├── activation.py │ ├── benchmarking.py │ ├── equivariant_polynomial.py │ ├── experimental │ │ ├── __init__.py │ │ ├── indexed_linear.py │ │ └── utils.py │ ├── flax_linen │ │ ├── __init__.py │ │ └── layer_norm.py │ ├── rep_array │ │ ├── rep_array_.py │ │ ├── rep_array_utils.py │ │ └── vmap.py │ ├── segmented_polynomials │ │ ├── indexing_mode.py │ │ ├── segmented_polynomial.py │ │ ├── segmented_polynomial_indexed_linear.py │ │ ├── segmented_polynomial_naive.py │ │ ├── segmented_polynomial_uniform_1d.py │ │ └── utils.py │ ├── spherical_harmonics.py │ └── triangle │ │ ├── __init__.py │ │ ├── _layer_norm_transpose.py │ │ ├── _naive_batching.py │ │ ├── _sigmoid_gated_dual_gemm.py │ │ ├── _triangle_attention.py │ │ ├── _triangle_multiplicative_update.py │ │ └── _utils.py ├── examples │ ├── README.md │ ├── __init__.py │ ├── mace.py │ ├── nequip.py │ └── test_examples.py ├── pyproject.toml └── tests │ ├── activation_test.py │ ├── benchmarking_test.py │ ├── conftest.py │ ├── equivariant_polynomial_test.py │ ├── jax_rep_array_test.py │ ├── layer_norm_transpose_test.py │ ├── segmented_polynomial_test.py │ ├── sigmoid_gated_dual_gemm_test.py │ ├── spherical_harmonics_test.py │ ├── triangle_attention_test.py │ ├── triangle_multiplicative_update_test.py │ └── vmap_test.py ├── cuequivariance_torch ├── LICENSE ├── README.md ├── Third_party_attr.txt ├── cuequivariance_torch │ ├── VERSION │ ├── __init__.py │ ├── _tests │ │ ├── __init__.py │ │ └── utils.py │ ├── benchmarking.py │ ├── layers │ │ ├── __init__.py │ │ ├── batchnorm.py │ │ └── tp_conv_fully_connected.py │ ├── operations │ │ ├── linear.py │ │ ├── rotation.py │ │ ├── spherical_harmonics.py │ │ ├── symmetric_contraction.py │ │ ├── tp_channel_wise.py │ │ └── tp_fully_connected.py │ └── primitives │ │ ├── equivariant_tensor_product.py │ │ ├── segmented_polynomial.py │ │ ├── segmented_polynomial_fused_tp.py │ │ ├── segmented_polynomial_indexed_linear.py │ │ ├── segmented_polynomial_naive.py │ │ ├── segmented_polynomial_uniform_1d.py │ │ ├── symmetric_tensor_product.py │ │ ├── tensor_product.py │ │ ├── transpose.py │ │ └── triangle.py ├── pyproject.toml └── tests │ ├── benchmarking_test.py │ ├── conftest.py │ ├── layers │ ├── batchnorm_test.py │ └── tp_conv_fully_connected_test.py │ ├── operations │ ├── channel_wise_test.py │ ├── fully_connected_test.py │ ├── linear_test.py │ ├── rotation_test.py │ ├── spherical_harmonics_test.py │ └── symmetric_contraction_test.py │ └── primitives │ ├── equivariant_tensor_product_test.py │ ├── primitive_export_test.py │ ├── segmented_polynomial_test.py │ ├── symmetric_tensor_product_test.py │ ├── tensor_product_test.py │ ├── transpose_test.py │ └── triangle_test.py └── docs ├── README.md ├── _static ├── layout.png ├── mace_benchmark.png └── main_components.png ├── _templates ├── class_template.rst ├── function_template.rst └── pytorch_module_template.rst ├── api ├── cuequivariance.descriptors.rst ├── cuequivariance.rst ├── cuequivariance_jax.rst └── cuequivariance_torch.rst ├── changelog.md ├── conf.py ├── index.rst ├── noxfile.py ├── requirements.txt └── tutorials ├── index.rst ├── irreps.rst ├── layout.rst ├── poly.rst ├── pytorch ├── MACE.rst └── index.rst └── stp.rst /.github/ISSUE_TEMPLATE/bug_report.md: -------------------------------------------------------------------------------- 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