localPackages.aocc: init

local/pkgs/aocc/default.nix

@@ -1 +1,19 @@
-1k9anln9hmdjflrkq4iacrmhma7gfrfj6d0b8ywxys0wfpdvy12v
+{ stdenv, fetchurl }:
+
+stdenv.mkDerivation
+{
+  pname = "aocc";
+  version = "4.2.0";
+  src = fetchurl
+  {
+    url = "https://download.amd.com/developer/eula/aocc/aocc-4-2/aocc-compiler-4.2.0.tar";
+    sha256 = "1aycw6ygzr1db6xf3z7v5lpznhs8j7gcpkawd304vcj5qw75cnpd";
+  };
+  dontBuild = true;
+  installPhase =
+  ''
+    mkdir -p $out
+    cp -r bin include lib lib32 libexec share $out
+  '';
+  dontFixup = true;
+}

local/pkgs/aocl/default.nix

@@ -0,0 +1,18 @@
+{ stdenv, fetchurl }:
+
+stdenv.mkDerivation
+{
+  pname = "aocl";
+  version = "4.2.0";
+  src = fetchurl
+  {
+    url = "https://download.amd.com/developer/eula/aocl/aocl-4-2/aocl-linux-aocc-4.2.0.tar.gz";
+    sha256 = "0p4x0zza6y18hjjs1971gyc5kjd2f8nzzynp2jabhl2vxiys2nnj";
+  };
+  dontBuild = true;
+  installPhase =
+  ''
+    bash ./install.sh -t $out/share
+  '';
+  dontFixup = true;
+}

local/pkgs/default.nix

@@ -67,4 +67,7 @@
   hdf5-oneapi = callPackage ./hdf5-oneapi { inherit lmod; inherit (hdf5) src; oneapi = oneapi."2024.0"; };
   oneapi = callPackage ./oneapi {};
   mumax = callPackage ./mumax { src = topInputs.mumax; };
+  aocc = callPackage ./aocc {};
+  aocl = callPackage ./aocl {};
+  hdf5-aocc = callPackage ./hdf5-aocc { inherit (hdf5) src; inherit aocc; };
 }

local/pkgs/hdf5-aocc/default.nix

@@ -0,0 +1,43 @@
+{
+  buildFHSEnv, writeScript, stdenvNoCC,
+  src,
+  aocc, cmake
+}:
+let
+  buildEnv = buildFHSEnv
+  {
+    name = "buildEnv";
+    targetPkgs = pkgs: with pkgs; [ zlib aocc gcc.cc gcc.cc.lib mpi glibc.dev binutils.bintools ];
+    extraBwrapArgs = [ "--bind" "$out" "$out" ];
+  };
+  buildScript = writeScript "build"
+  ''
+    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=OFF ..
+    make -j$NIX_BUILD_CORES
+    make install
+  '';
+in stdenvNoCC.mkDerivation
+{
+  name = "hdf5-aocc";
+  inherit src;
+  dontConfigure = true;
+  enableParallelBuilding = true;
+  nativeBuildInputs = [ cmake ];
+  CC = "clang";
+  CXX = "clang++";
+  FC = "flang";
+  OMPI_CC = "clang";
+  OMPI_CXX = "clang++";
+  OMPI_FC = "flang";
+  buildPhase =
+  ''
+    mkdir -p $out
+    ${buildEnv}/bin/buildEnv ${buildScript}
+  '';
+  dontInstall = true;
+  dontFixup = true;
+  requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
+}

local/pkgs/vasp/amd/default.nix

@@ -0,0 +1,72 @@
+{
+  buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll,
+  aocc, rsync, which, hdf5, wannier90
+}:
+let
+  sources = import ../source.nix { inherit requireFile; };
+  buildEnv = buildFHSEnv
+  {
+    name = "buildEnv";
+    targetPkgs = pkgs: with pkgs; [ zlib ];
+  };
+  buildScript = writeScript "build"
+  ''
+    . ${lmod}/share/lmod/lmod/init/bash
+    module use ${nvhpc}/share/nvhpc/modulefiles
+    module load nvhpc
+    mkdir -p bin
+    make DEPS=1 -j$NIX_BUILD_CORES
+  '';
+  include = version: substituteAll
+  {
+    src = ./makefile.include-${version};
+    cudaCapabilities = builtins.concatStringsSep "," (builtins.map
+      (cap: "cc${builtins.replaceStrings ["."] [""] cap}")
+      cudaCapabilities);
+    inherit nvhpcArch;
+  };
+  vasp = version: stdenvNoCC.mkDerivation rec
+  {
+    pname = "vasp-nvidia";
+    inherit version;
+    src = sources.${version};
+    configurePhase =
+    ''
+      cp ${include version} makefile.include
+      cp ${../constr_cell_relax.F} src/constr_cell_relax.F
+    '';
+    enableParallelBuilding = true;
+    buildInputs = [ mkl hdf5 wannier90 ];
+    nativeBuildInputs = [ gfortran rsync which ];
+    MKLROOT = mkl;
+    HDF5_ROOT = hdf5;
+    WANNIER90_ROOT = wannier90;
+    buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
+    installPhase =
+    ''
+      mkdir -p $out/bin
+      for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done
+    '';
+    dontFixup = true;
+    requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
+  };
+  startScript = version: writeScript "vasp-nvidia-${version}"
+  ''
+    . ${lmod}/share/lmod/lmod/init/bash
+    module use ${nvhpc}/share/nvhpc/modulefiles
+    module load nvhpc
+
+    # if SLURM_CPUS_PER_TASK is set, use it to set OMP_NUM_THREADS
+    if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
+      export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+    fi
+
+    exec "$@"
+  '';
+  runEnv = version: buildFHSEnv
+  {
+    name = "vasp-nvidia-${version}";
+    targetPkgs = pkgs: with pkgs; [ zlib (vasp version) ];
+    runScript = startScript version;
+  };
+in builtins.mapAttrs (version: _: runEnv version) sources