molequeue: init at 0.9.0

molequeue: review comments

pkgs/development/libraries/science/chemistry/molequeue/default.nix

@@ -0,0 +1,33 @@
+{ lib, stdenv, fetchFromGitHub, cmake, qttools, wrapQtAppsHook }:
+
+stdenv.mkDerivation rec {
+  pname = "molequeue";
+  version = "0.9.0";
+
+  src = fetchFromGitHub {
+    owner = "OpenChemistry";
+    repo = pname;
+    rev = version;
+    sha256 = "+NoY8YVseFyBbxc3ttFWiQuHQyy1GN8zvV1jGFjmvLg=";
+  };
+
+  nativeBuildInputs = [
+    cmake
+    wrapQtAppsHook
+  ];
+
+  buildInputs = [ qttools ];
+
+  postFixup = ''
+    substituteInPlace $out/lib/cmake/molequeue/MoleQueueConfig.cmake \
+      --replace "''${MoleQueue_INSTALL_PREFIX}/$out" "''${MoleQueue_INSTALL_PREFIX}"
+  '';
+
+  meta = with lib; {
+    description = "Desktop integration of high performance computing resources";
+    maintainers = with maintainers; [ sheepforce ];
+    homepage = "https://github.com/OpenChemistry/molequeue";
+    platforms = platforms.linux;
+    license = licenses.bsd3;
+  };
+}

pkgs/top-level/all-packages.nix

@@ -29850,6 +29850,8 @@ in
     eigen = eigen2;
   };
 
+  molequeue = libsForQt5.callPackage ../development/libraries/science/chemistry/molequeue { };
+
   chemtool = callPackage ../applications/science/chemistry/chemtool { };
 
   d-seams = callPackage ../applications/science/chemistry/d-seams {};