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packages.vasp.intel: run without fhs
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parent
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commit
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@ -60,11 +60,11 @@
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]
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},
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"locked": {
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"lastModified": 1726861230,
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"narHash": "sha256-bm3VHVFEhYaywmvjR+kntr3ZfEFQtSLGszHmFpn977A=",
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"lastModified": 1726983918,
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"narHash": "sha256-eRGl50mhbJRT9Mk2NbePr6yzxzZRygndx4O7kObVa3g=",
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"ref": "refs/heads/master",
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"rev": "a66eb7e404354ae576e1f0cf636711d244f6e07e",
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"revCount": 938,
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"rev": "7370c1d1ef2421608e1355368361af92777a2c6c",
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"revCount": 940,
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"type": "git",
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"url": "https://git.chn.moe/chn/bscpkgs.git"
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},
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@ -46,7 +46,9 @@ inputs:
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}
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// (if nixpkgs.march == null then {} else
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{
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oneapiArch = let match = { znver3 = "CORE-AVX2"; znver4 = "CORE-AVX512"; };
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# TODO: change znver4 after update oneapi
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# TODO: test znver3 do use AVX
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oneapiArch = let match = { znver3 = "CORE-AVX2"; znver4 = "core-avx2"; };
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in match.${nixpkgs.march} or nixpkgs.march;
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nvhpcArch = nixpkgs.march;
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# contentAddressedByDefault = true;
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@ -52,9 +52,24 @@ inputs: rec
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nvidia = inputs.pkgs.callPackage ./vasp/nvidia
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{ inherit lmod nvhpc vtst src; hdf5 = hdf5-nvhpc; };
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intel = inputs.pkgs.callPackage ./vasp/intel
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{ inherit lmod oneapi vtst src; hdf5 = hdf5-oneapi; };
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{
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inherit vtst src;
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inherit (inputs.pkgs.intelPackages_2023) stdenv;
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mpi = inputs.pkgs.intelPackages_2023.intel-mpi;
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hdf5 = hdf5-oneapi;
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};
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hdf5-nvhpc = inputs.pkgs.callPackage ./vasp/hdf5-nvhpc { inherit lmod nvhpc; inherit (inputs.pkgs.hdf5) src; };
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hdf5-oneapi = inputs.pkgs.callPackage ./vasp/hdf5-oneapi { inherit lmod oneapi; inherit (inputs.pkgs.hdf5) src; };
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hdf5-oneapi = inputs.pkgs.hdf5.override
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{
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inherit (inputs.pkgs.intelPackages_2023) stdenv;
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cppSupport = false;
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fortranSupport = true;
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# mpiSupport = true;
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enableShared = false;
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enableStatic = true;
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# fortran = builtins.toFile "empty" "";
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# mpi = builtins.toFile "empty" "";
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};
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vtst = (inputs.pkgs.callPackage ./vasp/vtst.nix {});
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vtstscripts = inputs.pkgs.callPackage ./vasp/vtstscripts.nix {};
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};
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@ -1,48 +0,0 @@
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{
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buildFHSEnv, writeScript, stdenvNoCC, symlinkJoin,
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src,
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oneapi, lmod, cmake, gcc, glibc, binutils,
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config, oneapiArch ? config.oneapiArch or "SSE3"
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}:
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let
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gccFull = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc gcc.cc.lib glibc.dev binutils.bintools ]; };
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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 (writeTextDir "etc/release" "") gccFull ];
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extraBwrapArgs = [ "--bind" "$out" "$out" ];
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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 ${oneapi}/share/intel/modulefiles
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module load tbb compiler-rt oclfpga # dependencies
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module load mpi mkl compiler
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mkdir build
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cd build
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cmake -DCMAKE_INSTALL_PREFIX=$out -DHDF5_INSTALL_CMAKE_DIR=$out/lib/cmake \
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-DHDF5_BUILD_FORTRAN=ON -DHDF5_ENABLE_PARALLEL=ON -DBUILD_SHARED_LIBS=OFF -DBUILD_STATIC_LIBS=OFF \
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-DBUILD_TESTING=OFF ..
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make -j$NIX_BUILD_CORES
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make install
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'';
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in stdenvNoCC.mkDerivation
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{
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name = "hdf5-oneapi";
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inherit src;
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dontConfigure = true;
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enableParallelBuilding = true;
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nativeBuildInputs = [ cmake ];
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I_MPI_CC = "icx";
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I_MPI_CXX = "icpx";
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I_MPI_FC = "ifx";
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I_MPI_F90 = "ifx";
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buildPhase =
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''
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mkdir -p $out
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${buildEnv}/bin/buildEnv ${buildScript}
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'';
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dontInstall = true;
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dontFixup = true;
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requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
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}
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@ -1,107 +1,35 @@
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{
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buildFHSEnv, writeScript, stdenvNoCC, substituteAll, symlinkJoin, writeTextDir, src,
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config, oneapiArch ? config.oneapiArch or "SSE3",
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oneapi, gcc, glibc, lmod, rsync, which, wannier90, binutils, hdf5, zlib, vtst
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}:
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let
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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 = _: [ zlib (writeTextDir "etc/release" "") gccFull ];
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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 ${oneapi}/share/intel/modulefiles
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module load tbb compiler-rt oclfpga # dependencies
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module load mpi mkl compiler
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make DEPS=1 -j$NIX_BUILD_CORES
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'';
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include = substituteAll { src = ./makefile.include; inherit oneapiArch; };
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gccFull = symlinkJoin { name = "gcc"; paths = [ gcc gcc.cc gcc.cc.lib glibc.dev binutils.bintools ]; };
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vasp = stdenvNoCC.mkDerivation
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{
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name = "vasp-intel";
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inherit src;
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# patches = [ ../vtst.patch ];
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configurePhase =
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''
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cp ${include} makefile.include
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chmod +w makefile.include
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cp ${../constr_cell_relax.F} src/constr_cell_relax.F
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# cp -r ${vtst}/* src
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chmod -R +w src
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'';
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nativeBuildInputs = [ rsync which ];
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HDF5_ROOT = hdf5;
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WANNIER90_ROOT = wannier90;
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buildPhase = "${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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mkdir $out/src
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ln -s ${src} $out/src/vasp
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ln -s ${vtst} $out/src/vtst
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'';
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dontFixup = true;
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requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
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};
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startScript = variant: writeScript "vasp-intel"
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''
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. ${lmod}/share/lmod/lmod/init/bash
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module use ${oneapi}/share/intel/modulefiles
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module load tbb compiler-rt oclfpga # dependencies
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module load mpi mkl compiler
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# if OMP_NUM_THREADS is not set, set it according to SLURM_CPUS_PER_TASK or to 1
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if [ -z "''${OMP_NUM_THREADS-}" ]; then
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if [ -n "''${SLURM_CPUS_PER_TASK-}" ]; then
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OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
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else
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OMP_NUM_THREADS=1
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fi
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fi
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export OMP_NUM_THREADS
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# if I_MPI_PIN_PROCESSOR_LIST is not set, set it to allcores
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if [ -z "''${I_MPI_PIN_PROCESSOR_LIST-}" ]; then
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I_MPI_PIN_PROCESSOR_LIST=allcores
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fi
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export I_MPI_PIN_PROCESSOR_LIST
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# set I_MPI_PIN I_MPI_PIN_DOMAIN I_MPI_DEBUG if not set
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export I_MPI_PIN=''${I_MPI_PIN-yes}
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export I_MPI_PIN_DOMAIN=''${I_MPI_PIN_DOMAIN-omp}
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export I_MPI_DEBUG=''${I_MPI_DEBUG-4}
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# fork to bootstrap, do not use srun, causing it could not find proper ld
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export I_MPI_HYDRA_BOOTSTRAP=''${I_MPI_HYDRA_BOOTSTRAP-fork}
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# set OMP_STACKSIZE if not set
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export OMP_STACKSIZE=''${OMP_STACKSIZE-512M}
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${
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if variant == "env" then ''exec "$@"''
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else
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''
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if [ -n "''${SLURM_JOB_ID-}" ]; then
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exec mpirun -n $SLURM_NTASKS ${vasp}/bin/vasp-${variant}
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else
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exec mpirun -n 1 ${vasp}/bin/vasp-${variant}
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fi
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''
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}
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'';
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runEnv = variant: buildFHSEnv
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{
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name = "vasp-intel${if variant == "" then "" else "-${variant}"}";
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targetPkgs = _: [ zlib vasp (writeTextDir "etc/release" "") gccFull ];
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runScript = startScript (if variant == "" then "std" else variant);
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};
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in symlinkJoin
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stdenv, src, rsync, which, wannier90, hdf5, vtst, mpi, mkl
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}: stdenv.mkDerivation
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{
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name = "vasp-intel";
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paths = builtins.map (variant: runEnv variant) [ "" "env" "std" "gam" "ncl" ];
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inherit src;
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# patches = [ ../vtst.patch ];
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configurePhase =
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''
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cp ${./makefile.include} makefile.include
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chmod +w makefile.include
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cp ${../constr_cell_relax.F} src/constr_cell_relax.F
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# cp -r ${vtst}/* src
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chmod -R +w src
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'';
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buildInputs = [ hdf5 wannier90 mkl ];
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nativeBuildInputs = [ rsync which mpi ];
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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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mkdir $out/src
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ln -s ${src} $out/src/vasp
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ln -s ${vtst} $out/src/vtst
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'';
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# NIX_DEBUG = "7";
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# enable parallel build
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enableParallelBuilding = true;
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DEPS = "1";
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# vasp directly include headers under ${mkl}/include/fftw
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MKLROOT = mkl;
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}
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@ -41,35 +41,12 @@ OBJECTS_LIB = linpack_double.o getshmem.o
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CXX_PARS = icpx
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LLIBS = -lstdc++
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##
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## Customize as of this point! Of course you may change the preceding
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## part of this file as well if you like, but it should rarely be
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## necessary ...
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##
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# When compiling on the target machine itself, change this to the
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# relevant target when cross-compiling for another architecture
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VASP_TARGET_CPU ?= -x@oneapiArch@
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FFLAGS += $(VASP_TARGET_CPU)
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# Intel MKL (FFTW, BLAS, LAPACK, and scaLAPACK)
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# (Note: for Intel Parallel Studio's MKL use -mkl instead of -qmkl)
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FCL += -qmkl
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MKLROOT ?= /path/to/your/mkl/installation
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LLIBS += -L$(MKLROOT)/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
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LLIBS += -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64
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INCS =-I$(MKLROOT)/include/fftw
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# HDF5-support (optional but strongly recommended)
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CPP_OPTIONS+= -DVASP_HDF5
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LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
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INCS += -I$(HDF5_ROOT)/include
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LLIBS += -lhdf5_fortran
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# For the VASP-2-Wannier90 interface (optional)
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CPP_OPTIONS += -DVASP2WANNIER90
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LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
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# For the fftlib library (hardly any benefit in combination with MKL's FFTs)
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#FCL = mpiifort fftlib.o -qmkl
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#CXX_FFTLIB = icpc -qopenmp -std=c++11 -DFFTLIB_USE_MKL -DFFTLIB_THREADSAFE
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#INCS_FFTLIB = -I./include -I$(MKLROOT)/include/fftw
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#LIBS += fftlib
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LLIBS += -lwannier
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