try to use intel vasp

modules/system/nixpkgs.nix

@@ -46,7 +46,9 @@ inputs:
           }
           // (if nixpkgs.march == null then {} else
           {
-            oneapiArch = let match = { znver3 = "CORE-AVX2"; znver4 = "CORE-AVX512"; };
+            # TODO: change znver4 after update oneapi
+            # TODO: test znver3 do use AVX
+            oneapiArch = let match = { znver3 = "CORE-AVX2"; znver4 = "znver3"; };
               in match.${nixpkgs.march} or nixpkgs.march;
             nvhpcArch = nixpkgs.march;
             # contentAddressedByDefault = true;

packages/default.nix

@@ -52,9 +52,9 @@ inputs: rec
     nvidia = inputs.pkgs.callPackage ./vasp/nvidia
       { inherit lmod nvhpc vtst src; hdf5 = hdf5-nvhpc; };
     intel = inputs.pkgs.callPackage ./vasp/intel
-      { inherit lmod oneapi vtst src; hdf5 = hdf5-oneapi; };
+      { inherit vtst src; inherit (inputs.pkgs.intelPackages_2023) stdenv; hdf5 = hdf5-oneapi; };
     hdf5-nvhpc = inputs.pkgs.callPackage ./vasp/hdf5-nvhpc { inherit lmod nvhpc; inherit (inputs.pkgs.hdf5) src; };
-    hdf5-oneapi = inputs.pkgs.callPackage ./vasp/hdf5-oneapi { inherit lmod oneapi; inherit (inputs.pkgs.hdf5) src; };
+    hdf5-oneapi = inputs.pkgs.hdf5.override { inherit (inputs.pkgs.intelPackages_2023) stdenv; };
     vtst = (inputs.pkgs.callPackage ./vasp/vtst.nix {});
     vtstscripts = inputs.pkgs.callPackage ./vasp/vtstscripts.nix {};
   };

packages/vasp/hdf5-oneapi/default.nix

@@ -1,48 +0,0 @@
-{
-  buildFHSEnv, writeScript, stdenvNoCC, symlinkJoin,
-  src,
-  oneapi, lmod, cmake, gcc, glibc, binutils,
-  config, oneapiArch ? config.oneapiArch or "SSE3"
-}:
-let
-  gccFull = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc gcc.cc.lib glibc.dev binutils.bintools ]; };
-  buildEnv = buildFHSEnv
-  {
-    name = "buildEnv";
-    targetPkgs = pkgs: with pkgs; [ zlib (writeTextDir "etc/release" "") gccFull ];
-    extraBwrapArgs = [ "--bind" "$out" "$out" ];
-  };
-  buildScript = writeScript "build"
-  ''
-    . ${lmod}/share/lmod/lmod/init/bash
-    module use ${oneapi}/share/intel/modulefiles
-    module load tbb compiler-rt oclfpga # dependencies
-    module load mpi mkl compiler
-    mkdir build
-    cd build
-    cmake -DCMAKE_INSTALL_PREFIX=$out -DHDF5_INSTALL_CMAKE_DIR=$out/lib/cmake \
-      -DHDF5_BUILD_FORTRAN=ON -DHDF5_ENABLE_PARALLEL=ON -DBUILD_SHARED_LIBS=OFF -DBUILD_STATIC_LIBS=OFF \
-      -DBUILD_TESTING=OFF ..
-    make -j$NIX_BUILD_CORES
-    make install
-  '';
-in stdenvNoCC.mkDerivation
-{
-  name = "hdf5-oneapi";
-  inherit src;
-  dontConfigure = true;
-  enableParallelBuilding = true;
-  nativeBuildInputs = [ cmake ];
-  I_MPI_CC = "icx";
-  I_MPI_CXX = "icpx";
-  I_MPI_FC = "ifx";
-  I_MPI_F90 = "ifx";
-  buildPhase =
-  ''
-    mkdir -p $out
-    ${buildEnv}/bin/buildEnv ${buildScript}
-  '';
-  dontInstall = true;
-  dontFixup = true;
-  requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
-}

packages/vasp/intel/default.nix

@@ -1,33 +1,13 @@
 {
-  buildFHSEnv, writeScript, stdenvNoCC, substituteAll, symlinkJoin, writeTextDir, src,
-  config, oneapiArch ? config.oneapiArch or "SSE3",
-  oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, zlib, vtst
-}:
-let
-  buildEnv = buildFHSEnv
-  {
-    name = "buildEnv";
-    # make "module load mpi" success
-    targetPkgs = _: [ zlib (writeTextDir "etc/release" "") gccFull ];
-  };
-  buildScript = writeScript "build"
-  ''
-    . ${lmod}/share/lmod/lmod/init/bash
-    module use ${oneapi}/share/intel/modulefiles
-    module load tbb compiler-rt oclfpga # dependencies
-    module load mpi mkl compiler
-    make DEPS=1 -j$NIX_BUILD_CORES
-  '';
-  include = substituteAll { src = ./makefile.include; inherit oneapiArch; };
-  gccFull = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc gcc.cc.lib glibc.dev binutils.bintools ]; };
-  vasp = stdenvNoCC.mkDerivation
+  stdenv, src, rsync, which, wannier90, hdf5, vtst
+}: stdenv.mkDerivation
 {
   name = "vasp-intel";
   inherit src;
   # patches = [ ../vtst.patch ];
   configurePhase =
   ''
-      cp ${include} makefile.include
+    cp ${./makefile.include} makefile.include
     chmod +w makefile.include
     cp ${../constr_cell_relax.F} src/constr_cell_relax.F
     # cp -r ${vtst}/* src
@@ -36,7 +16,6 @@ let
   nativeBuildInputs = [ rsync which ];
   HDF5_ROOT = hdf5;
   WANNIER90_ROOT = wannier90;
-    buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
   installPhase =
   ''
     mkdir -p $out/bin
@@ -45,63 +24,4 @@ let
     ln -s ${src} $out/src/vasp
     ln -s ${vtst} $out/src/vtst
   '';
-    dontFixup = true;
-    requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
-  };
-  startScript = variant: writeScript "vasp-intel"
-  ''
-    . ${lmod}/share/lmod/lmod/init/bash
-    module use ${oneapi}/share/intel/modulefiles
-    module load tbb compiler-rt oclfpga # dependencies
-    module load mpi mkl compiler
-
-    # if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
-    if [ -z "''${OMP_NUM_THREADS-}" ]; then
-      if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
-        OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
-      else
-        OMP_NUM_THREADS=1
-      fi
-    fi
-    export OMP_NUM_THREADS
-
-    # if I_MPI_PIN_PROCESSOR_LIST is not set, set it to allcores
-    if [ -z "''${I_MPI_PIN_PROCESSOR_LIST-}" ]; then
-      I_MPI_PIN_PROCESSOR_LIST=allcores
-    fi
-    export I_MPI_PIN_PROCESSOR_LIST
-
-    # set I_MPI_PIN I_MPI_PIN_DOMAIN I_MPI_DEBUG if not set
-    export I_MPI_PIN=''${I_MPI_PIN-yes}
-    export I_MPI_PIN_DOMAIN=''${I_MPI_PIN_DOMAIN-omp}
-    export I_MPI_DEBUG=''${I_MPI_DEBUG-4}
-
-    # fork to bootstrap, do not use srun, causing it could not find proper ld
-    export I_MPI_HYDRA_BOOTSTRAP=''${I_MPI_HYDRA_BOOTSTRAP-fork}
-
-    # set OMP_STACKSIZE if not set
-    export OMP_STACKSIZE=''${OMP_STACKSIZE-512M}
-
-    ${
-      if variant == "env" then ''exec "$@"''
-      else
-      ''
-        if [ -n "''${SLURM_JOB_ID-}" ]; then
-          exec mpirun -n $SLURM_NTASKS ${vasp}/bin/vasp-${variant}
-        else
-          exec mpirun -n 1 ${vasp}/bin/vasp-${variant}
-        fi
-      ''
-    }
-  '';
-  runEnv = variant: buildFHSEnv
-  {
-    name = "vasp-intel${if variant == "" then "" else "-${variant}"}";
-    targetPkgs = _: [ zlib vasp (writeTextDir "etc/release" "") gccFull ];
-    runScript = startScript (if variant == "" then "std" else variant);
-  };
-in symlinkJoin
-{
-  name = "vasp-intel";
-  paths = builtins.map (variant: runEnv variant) [ "" "env" "std" "gam" "ncl" ];
 }

packages/vasp/intel/makefile.include

@@ -49,8 +49,8 @@ LLIBS       = -lstdc++
 
 # When compiling on the target machine itself, change this to the
 # relevant target when cross-compiling for another architecture
-VASP_TARGET_CPU ?= -x@oneapiArch@
-FFLAGS     += $(VASP_TARGET_CPU)
+# VASP_TARGET_CPU ?= -x@oneapiArch@
+# FFLAGS     += $(VASP_TARGET_CPU)
  
 # Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
 # (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)