mirror of
https://github.com/CHN-beta/nixos.git
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77 lines
2.2 KiB
Nix
77 lines
2.2 KiB
Nix
{
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buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll, symlinkJoin,
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config, cudaCapabilities ? config.cudaCapabilities, nvhpcArch ? config.nvhpcArch or "px",
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nvhpc, lmod, mkl, gfortran, rsync, which, hdf5, wannier90
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}:
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let
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versions =
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{
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# nix-store --query --hash $(nix store add-path ./vasp-6.4.0)
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"6.3.1" = "1xdr5kjxz6v2li73cbx1ls5b1lnm6z16jaa4fpln7d3arnnr1mgx";
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"6.4.0" = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f";
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};
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buildEnv = buildFHSEnv
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{
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name = "buildEnv";
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targetPkgs = pkgs: with pkgs; [ zlib ];
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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 ${nvhpc}/share/nvhpc/modulefiles
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module load nvhpc
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mkdir -p bin
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make DEPS=1 -j$NIX_BUILD_CORES
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'';
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include = version: substituteAll
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{
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src = ./makefile.include-${version};
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cudaCapabilities = builtins.concatStringsSep "," (builtins.map
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(cap: "cc${builtins.replaceStrings ["."] [""] cap}")
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cudaCapabilities);
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inherit nvhpcArch;
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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 ${./constr_cell_relax.F} src/constr_cell_relax.F
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'';
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enableParallelBuilding = true;
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buildInputs = [ mkl hdf5 wannier90 ];
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nativeBuildInputs = [ gfortran rsync which ];
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MKLROOT = "${mkl}";
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HDF5_ROOT = "${hdf5}";
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WANNIER90_ROOT = "${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-gpu-${version}"
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''
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${nvhpc}/share/nvhpc/modulefiles
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module load nvhpc
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exec $@
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'';
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runEnv = version: buildFHSEnv
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{
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name = "vasp-gpu-${version}";
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targetPkgs = pkgs: with pkgs; [ zlib (vasp version) ];
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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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