mirror of
https://github.com/CHN-beta/nixos.git
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78 lines
2.3 KiB
Nix
78 lines
2.3 KiB
Nix
# {
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# stdenv, requireFile, config, rsync, intel-mpi, ifort,
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# mkl
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# }:
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# stdenv.mkDerivation rec
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# {
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# pname = "vasp";
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# version = "6.4.0";
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# # nix-store --query --hash $(nix store add-path ./vasp-6.4.0)
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# src = requireFile
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# {
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# name = "${pname}-${version}";
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# sha256 = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f";
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# hashMode = "recursive";
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# message = "Source file not found.";
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# };
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# VASP_TARGET_CPU = if config ? oneapiArch then "-x${config.oneapiArch}" else "";
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# MKLROOT = mkl;
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# makeFlags = "DEPS=1";
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# enableParallelBuilding = true;
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# buildInputs = [ mkl intel-mpi ifort ];
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# nativeBuildInputs = [ rsync ];
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# configurePhase =
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# ''
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# cp arch/makefile.include.intel makefile.include
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# echo "CPP_OPTIONS += -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj" >> makefile.include
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# echo "OBJECTS_LIB += getshmem.o" >> makefile.include
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# mkdir -p bin
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# '';
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# installPhase =
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# ''
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# mkdir -p $out/bin
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# for i in std gam ncl; do
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# cp bin/vasp_$i $out/bin/vasp-cpu-${version}-$i
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# done
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# '';
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# doStrip = false;
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# doFixup = false;
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# }
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{
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stdenvNoCC, requireFile, rsync, blas, scalapack, openmpi, openmp, gfortran, gcc, fftwMpi
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}:
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stdenvNoCC.mkDerivation rec
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{
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pname = "vasp";
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version = "6.4.0";
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# nix-store --query --hash $(nix store add-path ./vasp-6.4.0)
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src = requireFile
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{
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name = "${pname}-${version}";
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sha256 = "189i1l5q33ynmps93p2mwqf5fx7p4l50sls1krqlv8ls14s3m71f";
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hashMode = "recursive";
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message = "Source file not found.";
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};
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# VASP_TARGET_CPU = if config ? oneapiArch then "-x${config.oneapiArch}" else "";
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# MKLROOT = mkl;
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makeFlags = "DEPS=1";
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enableParallelBuilding = true;
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buildInputs = [ blas scalapack openmpi openmp gfortran gfortran.cc gcc fftwMpi.dev fftwMpi ];
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nativeBuildInputs = [ rsync ];
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FFTW_ROOT = fftwMpi.dev;
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configurePhase =
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''
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cp ${./makefile.include/${version}-gnu} makefile.include
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chmod +w makefile.include
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echo "CPP_OPTIONS += -Duse_shmem -Dshmem_bcast_buffer -Dshmem_rproj" >> makefile.include
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echo "OBJECTS_LIB += getshmem.o" >> makefile.include
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mkdir -p bin
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'';
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installPhase =
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''
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mkdir -p $out/bin
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for i in std gam ncl; do
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cp bin/vasp_$i $out/bin/vasp-gnu-${version}-$i
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done
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'';
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}
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