mirror of
https://github.com/CHN-beta/nixos.git
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52 lines
1.4 KiB
Nix
52 lines
1.4 KiB
Nix
{
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stdenv, src, writeShellScriptBin, lib,
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rsync, which, wannier90, hdf5, vtst, mpi, mkl, libfabric,
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integratedWithSlurm ? false, slurm
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}:
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let vasp = stdenv.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 ${./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 ${mkl}/include/fftw
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MKLROOT = mkl;
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};
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in writeShellScriptBin "vasp-intel"
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''
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# not sure why mpi could not find libfabric.so
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export LD_LIBRARY_PATH=${libfabric}/lib''${LD_LIBRARY_PATH:+:$LD_LIBRARY_PATH}
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# intel mpi need this to talk with slurm
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${lib.optionalString integratedWithSlurm "export I_MPI_PMI_LIBRARY=${slurm}/lib/libpmi2.so"}
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# add vasp and intel mpi in PATH
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export PATH=${vasp}/bin:${mpi}/bin''${PATH:+:$PATH}
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exec "$@"
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''
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