{ buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px", nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90 }: let versions = import ../source.nix; 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"; inherit version; src = requireFile { name = "${pname}-${version}"; sha256 = versions.${version}; hashMode = "recursive"; message = "Source file not found."; }; configurePhase = '' cp ${include version} makefile.include cp ${../constr_cell_relax.F} src/constr_cell_relax.F ''; enableParallelBuilding = true; buildInputs = [ mkl hdf5 wannier90 ]; nativeBuildInputs = [ gfortran rsync which ]; MKLROOT = "${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 ''; }; startScript = version: writeScript "vasp-nvidia-${version}" '' . ${lmod}/share/lmod/lmod/init/bash module use ${nvhpc}/share/nvhpc/modulefiles module load nvhpc exec $@ ''; runEnv = version: buildFHSEnv { name = "vasp-nvidia-${version}"; targetPkgs = pkgs: with pkgs; [ zlib (vasp version) ]; runScript = startScript version; }; in builtins.mapAttrs (version: _: runEnv version) versions