packages.vasp.nvidia: fix

packages/default.nix

@@ -63,15 +63,7 @@ inputs: rec
       };
       wannier90 = inputs.pkgs.wannier90.overrideAttrs { buildFlags = [ "dynlib" ]; };
     };
-    hdf5-nvhpc = (inputs.pkgs.hdf5.override
-    {
-      stdenv = nvhpcStdenv;
-      cppSupport = false;
-      fortranSupport = true;
-      enableShared = false;
-      enableStatic = true;
-    # }).overrideAttrs (prev: { nativeBuildInputs = prev.nativeBuildInputs or [] ++ [ inputs.pkgs.cudaPackages.cudatoolkit ]; });
-    }).overrideAttrs (prev: { nativeBuildInputs = prev.nativeBuildInputs or [] ++ []; });
+    hdf5-nvhpc = inputs.pkgs.callPackage ./vasp/hdf5-nvhpc { inherit lmod nvhpc; inherit (inputs.pkgs.hdf5) src; };
     vtst = (inputs.pkgs.callPackage ./vasp/vtst.nix {});
     vtstscripts = inputs.pkgs.callPackage ./vasp/vtstscripts.nix {};
   };

packages/vasp/hdf5-nvhpc/default.nix

@@ -0,0 +1,40 @@
+{
+  buildFHSEnv, writeScript, stdenvNoCC,
+  src,
+  nvhpc, lmod, cmake, gfortran
+}:
+let
+  buildEnv = buildFHSEnv
+  {
+    name = "buildEnv";
+    targetPkgs = pkgs: with pkgs; [ zlib ];
+    extraBwrapArgs = [ "--bind" "$out" "$out" ];
+  };
+  buildScript = writeScript "build"
+  ''
+    . ${lmod}/share/lmod/lmod/init/bash
+    module use ${nvhpc}/share/nvhpc/modulefiles
+    module load nvhpc
+    mkdir build
+    cd build
+    cmake -DCMAKE_INSTALL_PREFIX=$out -DHDF5_INSTALL_CMAKE_DIR=$out/lib/cmake \
+      -DHDF5_BUILD_FORTRAN=ON -DHDF5_ENABLE_PARALLEL=ON -DBUILD_SHARED_LIBS=ON -DBUILD_TESTING=OFF ..
+    make -j$NIX_BUILD_CORES
+    make install
+  '';
+in stdenvNoCC.mkDerivation
+{
+  name = "hdf5-nvhpc";
+  inherit src;
+  dontConfigure = true;
+  enableParallelBuilding = true;
+  nativeBuildInputs = [ cmake gfortran ];
+  buildPhase =
+  ''
+    mkdir -p $out
+    ${buildEnv}/bin/buildEnv ${buildScript}
+  '';
+  dontInstall = true;
+  dontFixup = true;
+  requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
+}