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https://github.com/CHN-beta/nixos.git
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72 lines
2.2 KiB
Nix
72 lines
2.2 KiB
Nix
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{
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buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin,
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config, oneapiArch ? config.oneapiArch or "SSE3",
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oneapi, gfortran, gcc, glibc, lmod, rsync, which, hdf5, wannier90
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}:
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let
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versions = import ../source.nix;
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buildEnv = buildFHSEnv
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{
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name = "buildEnv";
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# make "module load mpi" success
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targetPkgs = pkgs: with pkgs; [ zlib (writeTextDir "etc/release" "") ];
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};
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buildScript = writeScript "build"
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''
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${oneapi}/share/intel/modulefiles
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module load tbb compiler-rt oclfpga # dependencies
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module load mpi mkl compiler
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mkdir -p bin
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make DEPS=1 -j$NIX_BUILD_CORES std
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'';
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include = version: substituteAll
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{
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src = ./makefile.include-${version};
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inherit oneapiArch;
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gcc = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc glibc.dev ]; };
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};
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vasp = version: stdenvNoCC.mkDerivation rec
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{
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pname = "vasp";
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inherit version;
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src = requireFile
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{
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name = "${pname}-${version}";
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sha256 = versions.${version};
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hashMode = "recursive";
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message = "Source file not found.";
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};
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configurePhase =
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''
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cp ${include version} makefile.include
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cp ${../constr_cell_relax.F} src/constr_cell_relax.F
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'';
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enableParallelBuilding = false;
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buildInputs = [ hdf5 hdf5.dev wannier90 glibc.dev ];
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nativeBuildInputs = [ gfortran gfortran.cc gcc rsync which ];
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HDF5_ROOT = hdf5.dev;
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WANNIER90_ROOT = wannier90;
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buildPhase = "${buildEnv}/bin/buildEnv ${buildScript}";
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installPhase =
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''
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mkdir -p $out/bin
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for i in std gam ncl; do cp bin/vasp_$i $out/bin/vasp-$i; done
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'';
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};
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startScript = version: writeScript "vasp-intel-${version}"
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''
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${oneapi}/share/intel/modulefiles
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module load tbb compiler-rt oclfpga # dependencies
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module load mpi mkl compiler
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exec $@
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'';
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runEnv = version: buildFHSEnv
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{
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name = "vasp-intel-${version}";
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targetPkgs = pkgs: with pkgs; [ zlib (vasp version) (writeTextDir "etc/release" "") ];
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runScript = startScript version;
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};
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in builtins.mapAttrs (version: _: runEnv version) versions
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