1 files changed, 40 insertions, 0 deletions
diff --git a/nixpkgs/pkgs/applications/science/chemistry/ergoscf/default.nix b/nixpkgs/pkgs/applications/science/chemistry/ergoscf/default.nix
new file mode 100644
index 000000000000..b7d61848134e
--- /dev/null
+++ b/nixpkgs/pkgs/applications/science/chemistry/ergoscf/default.nix
@@ -0,0 +1,40 @@
+{ lib, stdenv, fetchurl, blas, lapack } :
+
+stdenv.mkDerivation rec {
+  pname = "ergoscf";
+  version = "3.8";
+
+  src = fetchurl {
+    url = "http://www.ergoscf.org/source/tarfiles/ergo-${version}.tar.gz";
+    sha256 = "1s50k2gfs3y6r5kddifn4p0wmj0yk85wm5vf9v3swm1c0h43riix";
+  };
+
+  buildInputs = [ blas lapack ];
+
+  patches = [ ./math-constants.patch ];
+
+  postPatch = ''
+    patchShebangs ./test
+  '';
+
+  configureFlags = [
+    "--enable-linalgebra-templates"
+    "--enable-performance"
+  ] ++ lib.optional stdenv.isx86_64 "--enable-sse-intrinsics";
+
+  LDFLAGS = "-lblas -llapack";
+
+  enableParallelBuilding = true;
+
+  OMP_NUM_THREADS = 2; # required for check phase
+
+  doCheck = true;
+
+  meta = with lib; {
+    description = "Quantum chemistry program for large-scale self-consistent field calculations";
+    homepage = "http://www.ergoscf.org";
+    license = licenses.gpl3Plus;
+    maintainers = [ maintainers.markuskowa ];
+    platforms = platforms.linux;
+  };
+}