Merge pull request #192781 from veprbl/pr/energyflow_init

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

@@ -0,0 +1,54 @@
+{ lib
+, buildPythonPackage
+, fetchFromGitHub
+, h5py
+, numpy
+, six
+, wasserstein
+, pytestCheckHook
+}:
+
+buildPythonPackage rec {
+  pname = "EnergyFlow";
+  version = "1.3.2";
+
+  src = fetchFromGitHub {
+    owner = "pkomiske";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-fjT8c0ZTjdufP334upPzRVdTJDIBs84I7PkFu4CMcQw=";
+  };
+
+  postPatch = ''
+    substituteInPlace setup.cfg \
+      --replace "setup_requires=" "" \
+      --replace "pytest-runner" ""
+  '';
+
+  propagatedBuildInputs = [
+    h5py
+    numpy
+    six
+    wasserstein
+  ];
+
+  checkInputs = [
+    pytestCheckHook
+  ];
+  pytestFlagsArray = [
+    "energyflow/tests"
+  ];
+  disabledTestPaths = [
+    "energyflow/tests/test_archs.py" # requires tensorflow
+    "energyflow/tests/test_emd.py" # requires "ot"
+  ];
+
+  pythonImportsCheck = [ "energyflow" ];
+
+  meta = with lib; {
+    description = "Python package for the EnergyFlow suite of tools";
+    homepage = "https://energyflow.network/";
+    license = licenses.gpl3Only;
+    maintainers = with maintainers; [ veprbl ];
+  };
+}

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

@@ -0,0 +1,50 @@
+{ lib
+, buildPythonPackage
+, fetchFromGitHub
+, numpy
+, llvmPackages
+, wurlitzer
+, pytestCheckHook
+}:
+
+buildPythonPackage rec {
+  pname = "Wasserstein";
+  version = "1.1.0";
+
+  src = fetchFromGitHub {
+    owner = "pkomiske";
+    repo = pname;
+    rev = "89c2d6279a7e0aa3b56bcc8fb7b6009420f2563e"; # https://github.com/pkomiske/Wasserstein/issues/1
+    hash = "sha256-s9en6XwvO/WPsF7/+SEmGePHZQgl7zLgu5sEn4nD9YE=";
+  };
+
+  buildInputs = [
+    llvmPackages.openmp
+  ];
+  propagatedBuildInputs = [
+    numpy
+    wurlitzer
+  ];
+
+  checkInputs = [
+    pytestCheckHook
+  ];
+  pytestFlagsArray = [
+    "wasserstein/tests"
+  ];
+  disabledTestPaths = [
+    "wasserstein/tests/test_emd.py" # requires "ot"
+    # cyclic dependency on energyflow
+    "wasserstein/tests/test_externalemdhandler.py"
+    "wasserstein/tests/test_pairwiseemd.py"
+  ];
+
+  pythonImportsCheck = [ "wasserstein" ];
+
+  meta = with lib; {
+    description = "Python/C++ library for computing Wasserstein distances efficiently";
+    homepage = "https://github.com/pkomiske/Wasserstein";
+    license = licenses.gpl3Only;
+    maintainers = with maintainers; [ veprbl ];
+  };
+}

pkgs/top-level/python-packages.nix

@@ -2948,6 +2948,8 @@ in {
 
   enamlx = callPackage ../development/python-modules/enamlx { };
 
+  energyflow = callPackage ../development/python-modules/energyflow { };
+
   enhancements = callPackage ../development/python-modules/enhancements { };
 
   enlighten = callPackage ../development/python-modules/enlighten { };
@@ -11647,6 +11649,8 @@ in {
 
   wasabi = callPackage ../development/python-modules/wasabi { };
 
+  wasserstein = callPackage ../development/python-modules/wasserstein { };
+
   wasm = callPackage ../development/python-modules/wasm { };
 
   wasmerPackages = pkgs.recurseIntoAttrs (callPackage ../development/python-modules/wasmer { });