hoomd-blue: init at 2.3.4

pkgs/development/python-modules/hoomd-blue/default.nix

@@ -0,0 +1,67 @@
+{ stdenv, buildPythonPackage, fetchgit
+, cmake, pkgconfig
+, python
+, mpi ? null
+}:
+
+let components = {
+     cgcmm = true;
+     depreciated = true;
+     hpmc = true;
+     md = true;
+     metal = true;
+     testing = false;
+   };
+   onOffBool = b: if b then "ON" else "OFF";
+   withMPI = (mpi != null);
+in
+stdenv.mkDerivation rec {
+  version = "2.3.4";
+  name = "hoomd-blue-${version}";
+
+  src = fetchgit {
+    url = "https://bitbucket.org/glotzer/hoomd-blue";
+    rev = "v${version}";
+    sha256 = "0in49f1dvah33nl5n2qqbssfynb31pw1ds07j8ziryk9w252j1al";
+  };
+
+  passthru = {
+    inherit components mpi;
+  };
+
+  nativeBuildInputs = [ cmake pkgconfig ];
+  buildInputs = stdenv.lib.optionals withMPI [ mpi ];
+  propagatedBuildInputs = [ python.pkgs.numpy ]
+   ++ stdenv.lib.optionals withMPI [ python.pkgs.mpi4py ];
+
+  enableParallelBuilding = true;
+
+  dontAddPrefix = true;
+  cmakeFlags = [
+       "-DENABLE_MPI=${onOffBool withMPI}"
+       "-DBUILD_CGCMM=${onOffBool components.cgcmm}"
+       "-DBUILD_DEPRECIATED=${onOffBool components.depreciated}"
+       "-DBUILD_HPMC=${onOffBool components.hpmc}"
+       "-DBUILD_MD=${onOffBool components.md}"
+       "-DBUILD_METAL=${onOffBool components.metal}"
+       "-DBUILD_TESTING=${onOffBool components.testing}"
+  ];
+
+  preConfigure = ''
+    # Since we can't expand $out in `cmakeFlags`
+    cmakeFlags="$cmakeFlags -DCMAKE_INSTALL_PREFIX=$out/${python.sitePackages}"
+  '';
+
+  # tests fail but have tested that package runs properly
+  doCheck = false;
+  checkTarget = "test";
+
+  meta = with stdenv.lib; {
+    homepage = http://glotzerlab.engin.umich.edu/hoomd-blue/;
+    description = "HOOMD-blue is a general-purpose particle simulation toolkit";
+    license = licenses.bsdOriginal;
+    platforms = [ "x86_64-linux" ];
+    maintainers = [ maintainers.costrouc ];
+  };
+
+}

pkgs/top-level/python-packages.nix

@@ -366,6 +366,10 @@ in {
 
   hdmedians = callPackage ../development/python-modules/hdmedians { };
 
+  hoomd-blue = toPythonModule (callPackage ../development/python-modules/hoomd-blue {
+    inherit python;
+  });
+
   httpsig = callPackage ../development/python-modules/httpsig { };
 
   i3ipc = callPackage ../development/python-modules/i3ipc { };