{ buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin, config, oneapiArch ? config.oneapiArch or "SSE3", oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5 }: let sources = import ../source.nix { inherit requireFile; }; buildEnv = buildFHSEnv { name = "buildEnv"; # make "module load mpi" success targetPkgs = pkgs: with pkgs; [ zlib (writeTextDir "etc/release" "") gccFull ]; }; buildScript = writeScript "build" '' . ${lmod}/share/lmod/lmod/init/bash module use ${oneapi}/share/intel/modulefiles module load tbb compiler-rt oclfpga # dependencies module load mpi mkl compiler mkdir -p bin make DEPS=1 -j$NIX_BUILD_CORES ''; include = version: substituteAll { src = ./makefile.include-${version}; inherit oneapiArch; }; gccFull = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc gcc.cc.lib glibc.dev binutils.bintools ]; }; vasp = version: stdenvNoCC.mkDerivation rec { pname = "vasp-intel"; inherit version; src = sources.${version}; configurePhase = '' cp ${include version} makefile.include cp ${../constr_cell_relax.F} src/constr_cell_relax.F ''; nativeBuildInputs = [ rsync which ]; HDF5_ROOT = hdf5; WANNIER90_ROOT = wannier90; buildPhase = "${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-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ]; }; startScript = version: writeScript "vasp-intel-${version}" '' . ${lmod}/share/lmod/lmod/init/bash module use ${oneapi}/share/intel/modulefiles module load tbb compiler-rt oclfpga # dependencies module load mpi mkl compiler # if SLURM_CPUS_PER_TASK and SLURM_THREADS_PER_CPU are set, use them to set OMP_NUM_THREADS if [ -n "''${SLURM_CPUS_PER_TASK-}" ] && [ -n "''${SLURM_THREADS_PER_CPU-}" ]; then export OMP_NUM_THREADS=$(( SLURM_CPUS_PER_TASK * SLURM_THREADS_PER_CPU )) fi exec "$@" ''; runEnv = version: buildFHSEnv { name = "vasp-intel-${version}"; targetPkgs = pkgs: with pkgs; [ zlib (vasp version) (writeTextDir "etc/release" "") gccFull ]; runScript = startScript version; }; in builtins.mapAttrs (version: _: runEnv version) sources