Merge pull request #313079 from doronbehar/pkg/py-freud

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

@@ -0,0 +1,90 @@
+{ lib
+, stdenv
+, buildPythonPackage
+, fetchFromGitHub
+, cmake
+, cython
+, oldest-supported-numpy
+, scikit-build
+, setuptools
+, tbb
+, numpy
+, rowan
+, scipy
+, pytest
+, gsd
+, matplotlib
+, sympy
+}:
+
+buildPythonPackage rec {
+  pname = "freud";
+  version = "3.0.0";
+  pyproject = true;
+
+  src = fetchFromGitHub {
+    owner = "glotzerlab";
+    repo = "freud";
+    rev = "v${version}";
+    hash = "sha256-aKh2Gub1vU/wzvWkCl8yzlIswp8CtR975USiCr6ijUI=";
+    fetchSubmodules = true;
+  };
+  # Because we prefer to not `leaveDotGit`, we need to fool upstream into
+  # thinking we left the .git files in the submodules, so cmake won't think we
+  # didn't initialize them. Upstream doesn't support using the system wide
+  # installed version of these libraries, and it's probably aint's worth the
+  # hassle, because upstream also doesn't distribute all of these dependencies'
+  # libraries, and probably it uses only what it needs.
+  preConfigure = ''
+    touch extern/{voro++,fsph,Eigen}/.git
+  '';
+
+  nativeBuildInputs = [
+    cmake
+    cython
+    oldest-supported-numpy
+    scikit-build
+    setuptools
+  ];
+  dontUseCmakeConfigure = true;
+  buildInputs = [
+    tbb
+  ];
+
+  propagatedBuildInputs = [
+    numpy
+    rowan
+    scipy
+  ];
+
+  nativeCheckInputs = [
+    # Encountering circular ImportError issues with pytestCheckHook, see also:
+    # https://github.com/NixOS/nixpkgs/issues/255262
+    pytest
+    gsd
+    matplotlib
+    sympy
+  ];
+  checkPhase = ''
+    runHook preCheck
+
+    pytest
+
+    runHook postCheck
+  '';
+  # Some tests fail on aarch64. If we could have used pytestCheckHook, we would
+  # have disabled only the tests that fail with the disabledTests attribute.
+  # But that is not possible unfortunately. See upstream report for the
+  # failure: https://github.com/glotzerlab/freud/issues/961
+  doCheck = !stdenv.isAarch64;
+
+  pythonImportsCheck = [ "freud" ];
+
+  meta = with lib; {
+    description = "Powerful, efficient particle trajectory analysis in scientific Python";
+    homepage = "https://github.com/glotzerlab/freud";
+    changelog = "https://github.com/glotzerlab/freud/blob/${src.rev}/ChangeLog.md";
+    license = licenses.bsd3;
+    maintainers = with maintainers; [ doronbehar ];
+  };
+}

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

@@ -0,0 +1,43 @@
+{ lib
+, buildPythonPackage
+, fetchFromGitHub
+, setuptools
+, pytestCheckHook
+, scipy
+, numpy
+}:
+
+buildPythonPackage rec {
+  pname = "rowan";
+  version = "1.3.0";
+  pyproject = true;
+
+  src = fetchFromGitHub {
+    owner = "glotzerlab";
+    repo = "rowan";
+    rev = "v${version}";
+    hash = "sha256-klIqyX04w1xYmYtAbLF5jwpcJ83oKOaENboxyCL70EY=";
+  };
+
+  nativeBuildInputs = [
+    setuptools
+  ];
+  nativeCheckInputs = [
+    pytestCheckHook
+    scipy
+  ];
+
+  propagatedBuildInputs = [
+    numpy
+  ];
+
+  pythonImportsCheck = [ "rowan" ];
+
+  meta = with lib; {
+    description = "A Python package for working with quaternions";
+    homepage = "https://github.com/glotzerlab/rowan";
+    changelog = "https://github.com/glotzerlab/rowan/blob/${src.rev}/ChangeLog.rst";
+    license = licenses.bsd3;
+    maintainers = with maintainers; [ doronbehar ];
+  };
+}

pkgs/top-level/python-packages.nix

@@ -4534,6 +4534,8 @@ self: super: with self; {
 
   frelatage = callPackage ../development/python-modules/frelatage { };
 
+  freud = callPackage ../development/python-modules/freud { };
+
   frida-python = callPackage ../development/python-modules/frida-python { };
 
   frigidaire = callPackage ../development/python-modules/frigidaire { };
@@ -13429,6 +13431,8 @@ self: super: with self; {
 
   rova = callPackage ../development/python-modules/rova { };
 
+  rowan = callPackage ../development/python-modules/rowan { };
+
   rpcq = callPackage ../development/python-modules/rpcq { };
 
   rpdb = callPackage ../development/python-modules/rpdb { };