{ buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin, config, oneapiArch ? config.oneapiArch or "SSE3", oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, scalapack }: 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-${version}; inherit oneapiArch; gcc = "${gccFull}/bin/gcc"; gxx = "${gccFull}/bin/g++"; }; gccFull = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc gcc.cc.lib glibc.dev binutils.bintools ]; }; vasp = version: stdenvNoCC.mkDerivation rec { pname = "vasp"; inherit version; src = sources.${version}; configurePhase = '' cp ${include version} makefile.include cp ${../constr_cell_relax.F} src/constr_cell_relax.F ''; # enableParallelBuilding = false; nativeBuildInputs = [ rsync which ]; # HDF5_ROOT = hdf5; WANNIER90_ROOT = wannier90; # SCALAPACK_ROOT = scalapack; buildPhase = "${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 ''; requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" ]; }; startScript = version: writeScript "vasp-intel-${version}" '' . ${lmod}/share/lmod/lmod/init/bash module use ${oneapi}/share/intel/modulefiles module load tbb compiler-rt oclfpga # dependencies module load mpi mkl compiler exec "$@" ''; runEnv = version: buildFHSEnv { name = "vasp-intel-${version}"; targetPkgs = pkgs: with pkgs; [ zlib (vasp version) (writeTextDir "etc/release" "") ]; runScript = startScript version; }; in builtins.mapAttrs (version: _: runEnv version) sources