python3Packages.e3nn: init at 0.6.0

pkgs/development/python-modules/e3nn/default.nix

@@ -0,0 +1,78 @@
+{
+  lib,
+  stdenv,
+  buildPythonPackage,
+  fetchFromGitHub,
+
+  # build-system
+  setuptools,
+  setuptools-scm,
+
+  # dependencies
+  opt-einsum-fx,
+  scipy,
+  sympy,
+  torch,
+
+  # tests
+  pytestCheckHook,
+  llvmPackages,
+}:
+
+buildPythonPackage (finalAttrs: {
+  pname = "e3nn";
+  version = "0.6.0";
+  pyproject = true;
+  __structuredAttrs = true;
+
+  src = fetchFromGitHub {
+    owner = "e3nn";
+    repo = "e3nn";
+    tag = finalAttrs.version;
+    hash = "sha256-gGl0DiLU8w0jqGWA/ZzvkxdZdZCvtXqtmEEZ2dIwZ2o=";
+  };
+
+  build-system = [
+    setuptools
+    setuptools-scm
+  ];
+
+  dependencies = [
+    opt-einsum-fx
+    scipy
+    sympy
+    torch
+  ];
+
+  pythonImportsCheck = [ "e3nn" ];
+
+  nativeCheckInputs = [
+    pytestCheckHook
+  ];
+
+  disabledTests = [
+    # RuntimeError: torch.compile does not support compiling torch.jit.script or
+    # torch.jit.freeze models directly
+    "test_identity"
+  ]
+  ++ lib.optionals stdenv.hostPlatform.isDarwin [
+    # symbol not found in flat namespace '___kmpc_barrier'
+    "test_activation"
+    "test_input_weights_jit"
+    "test_variance"
+  ];
+
+  propagatedBuildInputs = lib.optionals stdenv.hostPlatform.isDarwin [
+    # Otherwise, torch will fail to include `omp.h`:
+    # torch._inductor.exc.InductorError: CppCompileError: C++ compile error OpenMP support not found
+    llvmPackages.openmp
+  ];
+
+  meta = {
+    description = "Modular framework for neural networks with Euclidean symmetry";
+    homepage = "https://github.com/e3nn/e3nn";
+    changelog = "https://github.com/e3nn/e3nn/releases/tag/${finalAttrs.src.tag}";
+    license = lib.licenses.mit;
+    maintainers = with lib.maintainers; [ GaetanLepage ];
+  };
+})

pkgs/top-level/python-packages.nix

@@ -4905,6 +4905,8 @@ self: super: with self; {
 
   e3-testsuite = callPackage ../development/python-modules/e3-testsuite { };
 
+  e3nn = callPackage ../development/python-modules/e3nn { };
+
   eagle100 = callPackage ../development/python-modules/eagle100 { };
 
   earn-e-p1 = callPackage ../development/python-modules/earn-e-p1 { };