dkh: init at 1.2

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pkgs/applications/science/chemistry/dkh/default.nix

@@ -0,0 +1,32 @@
+{ lib, stdenv, gfortran, fetchFromGitHub, cmake } :
+
+stdenv.mkDerivation rec {
+  pname = "dkh";
+  version = "1.2";
+
+  src = fetchFromGitHub  {
+    owner = "psi4";
+    repo = pname;
+    rev = "v${version}";
+    sha256= "1wb4qmb9f8rnrwnnw1gdhzx1fmhy628bxfrg56khxy3j5ljxkhck";
+  };
+
+  nativeBuildInputs = [
+    gfortran
+    cmake
+  ];
+
+  cmakeFlags = [ "-DBUILD_SHARED_LIBS=ON" ];
+
+  hardeningDisable = [
+    "format"
+  ];
+
+  meta = with lib; {
+    description = "Arbitrary-order scalar-relativistic Douglas-Kroll-Hess module";
+    license = licenses.lgpl3Only;
+    homepage = "https://github.com/psi4/dkh";
+    platforms = platforms.unix;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

pkgs/top-level/all-packages.nix

@@ -29639,6 +29639,8 @@ in
     gstreamerSupport = true;
   });
 
+  dkh = callPackage ../applications/science/chemistry/dkh { };
+
   openmolcas = callPackage ../applications/science/chemistry/openmolcas { };
 
   pymol = callPackage ../applications/science/chemistry/pymol { };