mirror of
https://github.com/CHN-beta/nixos.git
synced 2024-10-24 00:08:44 +08:00
76 lines
2.2 KiB
Nix
76 lines
2.2 KiB
Nix
{
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buildFHSEnv, writeScript, stdenvNoCC, requireFile, substituteAll,
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aocc, rsync, which, hdf5, wannier90, aocl, openmpi, gcc, zlib, glibc, binutils, libpsm2,
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additionalCommands ? ""
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}:
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let
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sources = import ../source.nix { inherit requireFile; };
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buildEnv = buildFHSEnv
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{
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name = "buildEnv";
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targetPkgs = _: [ zlib aocc aocl openmpi gcc.cc gcc.cc.lib glibc.dev binutils.bintools ];
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};
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buildScript = writeScript "build"
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''
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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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gccArch = stdenvNoCC.hostPlatform.gcc.arch;
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};
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vasp = version: stdenvNoCC.mkDerivation rec
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{
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pname = "vasp-amd";
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inherit version;
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src = sources.${version};
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configurePhase =
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''
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cp ${include version} makefile.include
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cp ${../constr_cell_relax.F} src/constr_cell_relax.F
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'';
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buildInputs = [ wannier90 ];
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nativeBuildInputs = [ rsync which ];
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AMDBLIS_ROOT = aocl;
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AMDLIBFLAME_ROOT = aocl;
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AMDSCALAPACK_ROOT = aocl;
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AMDFFTW_ROOT = aocl;
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HDF5_ROOT = hdf5;
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WANNIER90_ROOT = wannier90;
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OMPI_CC = "clang";
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OMPI_CXX = "clang++";
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OMPI_FC = "flang";
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buildPhase = "${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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dontFixup = true;
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requiredSystemFeatures = [ "gccarch-exact-${stdenvNoCC.hostPlatform.gcc.arch}" "big-parallel" ];
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};
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startScript = version: writeScript "vasp-nvidia-${version}"
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''
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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=$SLURM_CPUS_PER_TASK
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else
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OMP_NUM_THREADS=1
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fi
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fi
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export OMP_NUM_THREADS
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${additionalCommands}
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exec "$@"
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'';
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runEnv = version: buildFHSEnv
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{
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name = "vasp-amd-${builtins.replaceStrings ["."] [""] version}-env";
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targetPkgs = _: [ zlib (vasp version) aocc aocl openmpi gcc.cc.lib hdf5 wannier90 libpsm2 ];
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runScript = startScript version;
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};
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in builtins.mapAttrs (version: _: runEnv version) sources
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