{ buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin, config, oneapiArch ? config.oneapiArch or "SSE3", oneapi, gfortran, gcc, glibc, lmod, rsync, which, hdf5, wannier90 }: let versions = import ../source.nix; buildEnv = buildFHSEnv { name = "buildEnv"; # make "module load mpi" success targetPkgs = pkgs: with pkgs; [ zlib (writeTextDir "etc/release" "") ]; }; 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 std ''; include = version: substituteAll { src = ./makefile.include-${version}; inherit oneapiArch; gcc = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc glibc.dev ]; }; }; vasp = version: stdenvNoCC.mkDerivation rec { pname = "vasp"; inherit version; src = requireFile { name = "${pname}-${version}"; sha256 = versions.${version}; hashMode = "recursive"; message = "Source file not found."; }; configurePhase = '' cp ${include version} makefile.include cp ${../constr_cell_relax.F} src/constr_cell_relax.F ''; enableParallelBuilding = false; buildInputs = [ hdf5 hdf5.dev wannier90 glibc.dev ]; nativeBuildInputs = [ gfortran gfortran.cc gcc rsync which ]; HDF5_ROOT = hdf5.dev; WANNIER90_ROOT = wannier90; buildPhase = "${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 ''; }; 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) versions