simple-dftd3: init at 0.7.0

simple-dftd3: restrict evaluation to x86_64-linux

pkgs/development/libraries/science/chemistry/simple-dftd3/default.nix

@@ -0,0 +1,46 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, gfortran
+, cmake
+, mctc-lib
+, mstore
+, toml-f
+, blas
+}:
+
+assert !blas.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "simple-dftd3";
+  version = "0.7.0";
+
+  src = fetchFromGitHub {
+    owner = "dftd3";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-5OvmMgjD8ujjKHkuw4NT8hEXKh5YPxuBl/Mu6g2/KIA=";
+  };
+
+  nativeBuildInputs = [ cmake gfortran ];
+
+  buildInputs = [ mctc-lib mstore toml-f blas ];
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/s-dftd3.pc \
+      --replace "''${prefix}" ""
+  '';
+
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Reimplementation of the DFT-D3 program";
+    license = with licenses; [lgpl3Only gpl3Only];
+    homepage = "https://github.com/dftd3/simple-dftd3";
+    platforms = [ "x86_64-linux" ];
+    maintainers = [ maintainers.sheepforce ];
+  };
+}

pkgs/top-level/all-packages.nix

@@ -22429,6 +22429,8 @@ with pkgs;
 
   dftd4 = callPackage ../development/libraries/science/chemistry/dftd4 { };
 
+  simple-dftd3 = callPackage ../development/libraries/science/chemistry/simple-dftd3 { };
+
   ## libGL/libGLU/Mesa stuff
 
   # Default libGL implementation, should provide headers and