octopus: Switch to new version structure

pkgs/all-packages.nix

@@ -8,11 +8,16 @@ self: super: pkgs: with pkgs; {
 
   #firedrake = callPackage ./firedrake { };
 
-  libxc3 = callPackage ./octopus/libxc3.nix { };
+  inherit (callPackages ./octopus/libxc.nix { }) libxc301 libxc404;
+  libxc3 = libxc301;
+  libxc4 = libxc404;
+  libxc = libxc4;
 
   #meraculous = callPackage ./meraculous.nix { };
 
-  octopus = callPackage ./octopus { };
+  inherit (callPackages ./octopus/octopus.nix { }) octopus72;
+  octopus7 = octopus72;
+  octopus = octopus7;
 
   openfoam = callPackage ./openfoam.nix { };
 

pkgs/octopus/default.nix

@@ -1,59 +0,0 @@
-# The following optional dependencies are not currently available
-#
-# pfft, pnfft, etdf_io, berkeleygw, sparskit, blacs elpa, parpack,
-# feast, libfm (think this is actually scafacos) poke, parmetis
-# (requires metis)
-#
-# The following optional dependencies are not suitable for given reason
-#
-# nlopt (only provides libnlopt_cxx which requires c++ compiler for linking)
-#
-
-{ stdenv, fetchurl, overrideCC, gcc5, gfortran5, perl, openmpi
-, libxc3, blas, liblapack, gsl, fftw, netcdffortran
-, arpack, libyaml }:
-
-
-(overrideCC stdenv gcc5).mkDerivation rec {
-  version = "7.2";
-  name = "octopus-${version}";
-
-  src = fetchurl {
-    url = "http://www.tddft.org/programs/octopus/down.php?file=${version}/octopus-${version}.tar.gz";
-    sha256 = "03zzmq72zdnjkhifbmlxs7ig7x6sf6mv8zv9mxhakm9hzwa9yn7m";
-  };
-
-  buildInputs = [
-    gfortran5
-    perl
-    openmpi
-    libxc3
-    blas
-    liblapack
-    gsl
-    fftw
-    netcdffortran
-    arpack
-    libyaml
-  ];
-
-  # Extend netcdf library combo test to include just -lnetcdff
-  postPatch = ''
-    patchShebangs build
-    sed -i -e 's/in "" -lnetcdf "-lnetcdff -lnetcdf";/in "" -lnetcdf "-lnetcdff -lnetcdf" -lnetcdff;/' configure
-  '';
-
-  configureFlags = [
-    "--enable-mpi"
-    "--with-libxc-prefix=${libxc3}"
-    "--with-fftw-prefix=${fftw.dev}"
-    "--with-netcdf-prefix=${netcdffortran}"
-  ];
-
-  meta = with stdenv.lib; {
-    homepage = http://octopus-code.org/wiki/Main_Page;
-    description = "Octopus is a scientific program aimed at the ab initio virtual experimentation.";
-    platforms = platforms.all;
-    license = licenses.gpl2;
-  };
-}

pkgs/octopus/libxc.nix

@@ -0,0 +1,30 @@
+{ stdenv, fetchurl, gfortran, perl }:
+
+let
+  common = scripts: version: sha256: stdenv.mkDerivation rec {
+    inherit version;
+    name = "libxc-${version}";
+
+    src = fetchurl {
+      url = "http://www.tddft.org/programs/octopus/down.php?file=libxc/${version}/libxc-${version}.tar.gz";
+      inherit sha256;
+    };
+
+    buildInputs = [ gfortran perl ];
+
+    postPatch = ''
+      patchShebangs ${scripts}
+    '';
+
+    meta = with stdenv.lib; {
+      homepage = http://octopus-code.org/wiki/Libxc;
+      description = "Libxc is a library of exchange-correlation functionals for density-functional theory.";
+      platforms = platforms.all;
+      license = licenses.gpl3;
+    };
+  };
+
+in {
+  libxc404 = common "scripts"       "4.0.4" "1l43wcxn51ivy5wzdwfvvhim6vql82rw8fy5wk6s0p54xikhsgzn";
+  libxc301 = common "src testsuite" "3.0.1" "1xyac89yx03vm86rvk07ps1d39xss3amw46a1k53mv30mgr94rl3";
+}

pkgs/octopus/libxc3.nix

@@ -1,24 +0,0 @@
-{ stdenv, fetchurl, gfortran, perl }:
-
-stdenv.mkDerivation rec {
-  version = "3.0.1";
-  name = "libxc-${version}";
-
-  src = fetchurl {
-    url = "http://www.tddft.org/programs/octopus/down.php?file=libxc/${version}/libxc-${version}.tar.gz";
-    sha256 = "1xyac89yx03vm86rvk07ps1d39xss3amw46a1k53mv30mgr94rl3";
-  };
-
-  buildInputs = [ gfortran perl ];
-
-  postPatch = ''
-    patchShebangs src testsuite
-  '';
-
-  meta = with stdenv.lib; {
-    homepage = http://octopus-code.org/wiki/Libxc;
-    description = "Libxc is a library of exchange-correlation functionals for density-functional theory.";
-    platforms = platforms.all;
-    license = licenses.gpl3;
-  };
-}

pkgs/octopus/octopus.nix

@@ -0,0 +1,63 @@
+# The following optional dependencies are not currently available
+#
+# pfft, pnfft, etdf_io, berkeleygw, sparskit, blacs elpa, parpack,
+# feast, libfm (think this is actually scafacos) poke, parmetis
+# (requires metis)
+#
+# The following optional dependencies are not suitable for given reason
+#
+# nlopt (only provides libnlopt_cxx which requires c++ compiler for linking)
+#
+
+{ stdenv, fetchurl, overrideCC, gcc5, gfortran5, perl, openmpi
+, libxc3, blas, liblapack, gsl, fftw, netcdffortran
+, arpack, libyaml }:
+
+let
+  common = version: sha256: (overrideCC stdenv gcc5).mkDerivation rec {
+    inherit version;
+    name = "octopus-${version}";
+
+    src = fetchurl {
+      url = "http://www.tddft.org/programs/octopus/down.php?file=${version}/octopus-${version}.tar.gz";
+      inherit sha256;
+    };
+
+    buildInputs = [
+      gfortran5
+      perl
+      openmpi
+      libxc3
+      blas
+      liblapack
+      gsl
+      fftw
+      netcdffortran
+      arpack
+      libyaml
+    ];
+
+    # Extend netcdf library combo test to include just -lnetcdff
+    postPatch = ''
+      patchShebangs build
+      sed -i -e 's/in "" -lnetcdf "-lnetcdff -lnetcdf";/in "" -lnetcdf "-lnetcdff -lnetcdf" -lnetcdff;/' configure
+    '';
+
+    configureFlags = [
+      "--enable-mpi"
+      "--with-libxc-prefix=${libxc3}"
+      "--with-fftw-prefix=${fftw.dev}"
+      "--with-netcdf-prefix=${netcdffortran}"
+    ];
+
+    meta = with stdenv.lib; {
+      homepage = http://octopus-code.org/wiki/Main_Page;
+      description = "Octopus is a scientific program aimed at the ab initio virtual experimentation.";
+      platforms = platforms.all;
+      license = licenses.gpl2;
+    };
+  };
+
+in {
+  octopus72 = common "7.2" "03zzmq72zdnjkhifbmlxs7ig7x6sf6mv8zv9mxhakm9hzwa9yn7m";
+}