Merge commit '7e567a3d092b7de69cdf5deaeb8d9526de230916'

# Conflicts:
#	nixpkgs/pkgs/top-level/all-packages.nix

1 files changed, 30 insertions, 0 deletions

diff --git a/nixpkgs/pkgs/development/libraries/science/chemistry/xcfun/default.nix b/nixpkgs/pkgs/development/libraries/science/chemistry/xcfun/default.nix
new file mode 100644
index 000000000000..7f8ef3dc47d7
--- /dev/null
+++ b/nixpkgs/pkgs/development/libraries/science/chemistry/xcfun/default.nix
@@ -0,0 +1,30 @@
+{ stdenv, lib, fetchFromGitHub, cmake, gfortran, python3 } :
+
+stdenv.mkDerivation rec {
+  pname = "xcfun";
+  version = "2.1.1";
+
+  src = fetchFromGitHub  {
+    owner = "dftlibs";
+    repo = pname;
+    rev = "v${version}";
+    sha256= "1bj70cnhbh6ziy02x988wwl7cbwaq17ld7qwhswqkgnnx8rpgxid";
+  };
+
+  nativeBuildInputs = [
+    cmake
+    gfortran
+  ];
+
+  propagatedBuildInputs = [ (python3.withPackages (p: with p; [ pybind11 ])) ];
+
+  cmakeFlags = [ "-DXCFUN_MAX_ORDER=3" ];
+
+  meta = with lib; {
+    description = "A library of exchange-correlation functionals with arbitrary-order derivatives";
+    homepage = "https://github.com/dftlibs/xcfun";
+    license = licenses.mpl20;
+    platforms = platforms.linux;
+    maintainers = [ maintainers.sheepforce ];
+  };
+}