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https://github.com/CHN-beta/nixos.git
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add vasp gnu
This commit is contained in:
parent
b218ac50b1
commit
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@ -10,10 +10,11 @@
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misskey = callPackage ./misskey {};
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mk-meili-mgn = callPackage ./mk-meili-mgn {};
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phonon-unfolding = callPackage ./phonon-unfolding {};
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vasp = callPackage ./vasp
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{
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stdenv = pkgs.lmix-pkgs.intel21Stdenv;
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intel-mpi = pkgs.lmix-pkgs.intel-oneapi-mpi_2021_9_0;
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ifort = pkgs.lmix-pkgs.intel-oneapi-ifort_2021_9_0;
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};
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# vasp = callPackage ./vasp
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# {
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# stdenv = pkgs.lmix-pkgs.intel21Stdenv;
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# intel-mpi = pkgs.lmix-pkgs.intel-oneapi-mpi_2021_9_0;
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# ifort = pkgs.lmix-pkgs.intel-oneapi-ifort_2021_9_0;
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# };
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vasp = callPackage ./vasp { openmp = llvmPackages.openmp; };
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}
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@ -1,8 +1,46 @@
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# {
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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}-$i
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# done
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# '';
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# doStrip = false;
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# doFixup = false;
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# }
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{
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stdenv, requireFile, config, rsync, intel-mpi, ifort,
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mkl
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stdenvNoCC, requireFile, rsync, blas, scalapack, openmpi, openmp, gfortran, gcc, fftwMpi
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}:
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stdenv.mkDerivation rec
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stdenvNoCC.mkDerivation rec
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{
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pname = "vasp";
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version = "6.4.0";
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@ -14,15 +52,17 @@ stdenv.mkDerivation rec
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hashMode = "recursive";
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message = "Source file not found.";
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};
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VASP_TARGET_CPU = if config ? oneapiArch then "-x${config.oneapiArch}" else "";
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MKLROOT = mkl;
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# 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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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 arch/makefile.include.intel makefile.include
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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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@ -31,7 +71,7 @@ stdenv.mkDerivation rec
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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}-$i
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cp bin/vasp_$i $out/bin/vasp-gnu-${version}-$i
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done
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'';
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}
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94
local/pkgs/vasp/makefile.include/6.4.0-gnu
Normal file
94
local/pkgs/vasp/makefile.include/6.4.0-gnu
Normal file
@ -0,0 +1,94 @@
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# Default precompiler options
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CPP_OPTIONS = -DHOST=\"LinuxGNU\" \
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-DMPI -DMPI_BLOCK=8000 -Duse_collective \
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-DscaLAPACK \
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-DCACHE_SIZE=4000 \
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-Davoidalloc \
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-Dvasp6 \
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-Duse_bse_te \
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-Dtbdyn \
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-Dfock_dblbuf \
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-D_OPENMP
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CPP = gcc -E -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
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FC = mpif90 -fopenmp
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FCL = mpif90 -fopenmp
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FREE = -ffree-form -ffree-line-length-none
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FFLAGS = -w -ffpe-summary=none
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OFLAG = -O3
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OFLAG_IN = $(OFLAG)
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DEBUG = -O0
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OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
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OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
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OBJECTS_O2 += fft3dlib.o
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# For what used to be vasp.5.lib
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CPP_LIB = $(CPP)
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FC_LIB = $(FC)
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CC_LIB = gcc
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CFLAGS_LIB = -O
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FFLAGS_LIB = -O1
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FREE_LIB = $(FREE)
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OBJECTS_LIB = linpack_double.o
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# For the parser library
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CXX_PARS = g++
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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 ?= -march=native
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# FFLAGS += $(VASP_TARGET_CPU)
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# For gcc-10 and higher (comment out for older versions)
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FFLAGS += -fallow-argument-mismatch
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# BLAS and LAPACK (mandatory)
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# OPENBLAS_ROOT ?= /path/to/your/openblas/installation
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# BLASPACK = -L$(OPENBLAS_ROOT)/lib -lopenblas
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BLASPACK = -lblas
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# scaLAPACK (mandatory)
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# SCALAPACK_ROOT ?= /path/to/your/scalapack/installation
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# SCALAPACK = -L$(SCALAPACK_ROOT)/lib -lscalapack
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SCALAPACK = -lscalapack
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LLIBS += $(SCALAPACK) $(BLASPACK)
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# FFTW (mandatory)
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# FFTW_ROOT ?= /path/to/your/fftw/installation
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# LLIBS += -L$(FFTW_ROOT)/lib -lfftw3 -lfftw3_omp
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LLIBS += -lfftw3 -lfftw3_omp
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INCS += -I$(FFTW_ROOT)/include
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# HDF5-support (optional but strongly recommended)
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#CPP_OPTIONS+= -DVASP_HDF5
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#HDF5_ROOT ?= /path/to/your/hdf5/installation
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#LLIBS += -L$(HDF5_ROOT)/lib -lhdf5_fortran
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#INCS += -I$(HDF5_ROOT)/include
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# For the VASP-2-Wannier90 interface (optional)
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#CPP_OPTIONS += -DVASP2WANNIER90
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#WANNIER90_ROOT ?= /path/to/your/wannier90/installation
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#LLIBS += -L$(WANNIER90_ROOT)/lib -lwannier
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# For the fftlib library (recommended)
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CPP_OPTIONS+= -Dsysv
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FCL += fftlib.o
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CXX_FFTLIB = g++ -fopenmp -std=c++11 -DFFTLIB_THREADSAFE
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# INCS_FFTLIB = -I./include -I$(FFTW_ROOT)/include
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INCS_FFTLIB = -I./include
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LIBS += fftlib
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LLIBS += -ldl
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