1 files changed, 47 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/development/libraries/science/chemistry/dftd4/default.nix b/nixpkgs/pkgs/development/libraries/science/chemistry/dftd4/default.nix
new file mode 100644
index 000000000000..52c9b4de20a5
--- /dev/null
+++ b/nixpkgs/pkgs/development/libraries/science/chemistry/dftd4/default.nix
@@ -0,0 +1,47 @@
+{ stdenv
+, lib
+, fetchFromGitHub
+, cmake
+, gfortran
+, blas
+, lapack
+, mctc-lib
+, mstore
+, multicharge
+}:
+
+assert !blas.isILP64 && !lapack.isILP64;
+
+stdenv.mkDerivation rec {
+  pname = "dftd4";
+  version = "3.6.0";
+
+  src = fetchFromGitHub {
+    owner = "dftd4";
+    repo = pname;
+    rev = "v${version}";
+    hash = "sha256-VIV9953hx0MZupOARdH+P1h7JtZeJmTlqtO8si+lwdU=";
+  };
+
+  nativeBuildInputs = [ cmake gfortran ];
+
+  buildInputs = [ blas lapack mctc-lib mstore multicharge ];
+
+  postInstall = ''
+    substituteInPlace $out/lib/pkgconfig/${pname}.pc \
+      --replace "''${prefix}/" ""
+  '';
+
+  doCheck = true;
+  preCheck = ''
+    export OMP_NUM_THREADS=2
+  '';
+
+  meta = with lib; {
+    description = "Generally Applicable Atomic-Charge Dependent London Dispersion Correction";
+    license = with licenses; [ lgpl3Plus gpl3Plus ];
+    homepage = "https://github.com/grimme-lab/dftd4";
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}