Update cp2k old recipe (#44650)
The old build system has issues with the library order. This commit is an attempt to fix it.
This commit is contained in:
Taillefumier Mathieu
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GitHub
GitHub
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221e464df3
commit
3736da3f89
@@ -472,78 +472,6 @@ def edit(self, pkg, spec, prefix):
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if "superlu-dist@4.3" in spec:
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if "superlu-dist@4.3" in spec:
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ldflags.insert(0, "-Wl,--allow-multiple-definition")
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ldflags.insert(0, "-Wl,--allow-multiple-definition")
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if "+plumed" in spec:
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dflags.extend(["-D__PLUMED2"])
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cppflags.extend(["-D__PLUMED2"])
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libs.extend([join_path(spec["plumed"].prefix.lib, "libplumed.{0}".format(dso_suffix))])
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cc = spack_cc if "~mpi" in spec else spec["mpi"].mpicc
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cxx = spack_cxx if "~mpi" in spec else spec["mpi"].mpicxx
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fc = spack_fc if "~mpi" in spec else spec["mpi"].mpifc
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# Intel
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if "%intel" in spec:
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cppflags.extend(["-D__INTEL", "-D__HAS_ISO_C_BINDING", "-D__USE_CP2K_TRACE"])
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fcflags.extend(["-diag-disable 8290,8291,10010,10212,11060", "-free", "-fpp"])
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# FFTW, LAPACK, BLAS
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lapack = spec["lapack"].libs
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blas = spec["blas"].libs
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ldflags.append((lapack + blas).search_flags)
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libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
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if spec.satisfies("platform=darwin"):
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cppflags.extend(["-D__NO_STATM_ACCESS"])
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if spec["blas"].name in ("intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"):
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cppflags += ["-D__MKL"]
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elif spec["blas"].name == "accelerate":
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cppflags += ["-D__ACCELERATE"]
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if "+cosma" in spec:
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# add before ScaLAPACK to override the p?gemm symbols
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cosma = spec["cosma"].libs
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ldflags.append(cosma.search_flags)
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libs.extend(cosma)
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# MPI
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if "+mpi" in spec:
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cppflags.extend(["-D__parallel", "-D__SCALAPACK"])
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if spec["mpi"].name == "intel-oneapi-mpi":
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mpi = [join_path(spec["intel-oneapi-mpi"].libs.directories[0], "libmpi.so")]
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else:
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mpi = spec["mpi:cxx"].libs
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# while intel-mkl has a mpi variant and adds the scalapack
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# libs to its libs, intel-oneapi-mkl does not.
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if spec["scalapack"].name == "intel-oneapi-mkl":
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mpi_impl = "openmpi" if spec["mpi"].name in ["openmpi", "hpcx-mpi"] else "intelmpi"
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scalapack = [
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join_path(
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spec["intel-oneapi-mkl"].libs.directories[0], "libmkl_scalapack_lp64.so"
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),
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join_path(
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spec["intel-oneapi-mkl"].libs.directories[0],
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"libmkl_blacs_{0}_lp64.so".format(mpi_impl),
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),
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]
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else:
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scalapack = spec["scalapack"].libs
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ldflags.append(scalapack.search_flags)
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libs.extend(scalapack)
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libs.extend(mpi)
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libs.extend(pkg.compiler.stdcxx_libs)
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if "+mpi_f08" in spec:
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cppflags.append("-D__MPI_F08")
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if "wannier90" in spec:
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cppflags.append("-D__WANNIER90")
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wannier = join_path(spec["wannier90"].libs.directories[0], "libwannier.a")
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libs.append(wannier)
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if "+libint" in spec:
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if "+libint" in spec:
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cppflags += ["-D__LIBINT"]
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cppflags += ["-D__LIBINT"]
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@@ -644,6 +572,91 @@ def edit(self, pkg, spec, prefix):
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fcflags += ["-I{0}".format(sirius.prefix.include.sirius)]
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fcflags += ["-I{0}".format(sirius.prefix.include.sirius)]
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libs += list(sirius.libs)
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libs += list(sirius.libs)
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if "+plumed" in spec:
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dflags.extend(["-D__PLUMED2"])
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cppflags.extend(["-D__PLUMED2"])
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libs.extend([join_path(spec["plumed"].prefix.lib, "libplumed.{0}".format(dso_suffix))])
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if "+libvori" in spec:
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cppflags += ["-D__LIBVORI"]
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libvori = spec["libvori"].libs
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ldflags += [libvori.search_flags]
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libs += libvori
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libs += ["-lstdc++"]
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if "+spglib" in spec:
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cppflags += ["-D__SPGLIB"]
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spglib = spec["spglib"].libs
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ldflags += [spglib.search_flags]
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libs += spglib
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cc = spack_cc if "~mpi" in spec else spec["mpi"].mpicc
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cxx = spack_cxx if "~mpi" in spec else spec["mpi"].mpicxx
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fc = spack_fc if "~mpi" in spec else spec["mpi"].mpifc
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# Intel
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if "%intel" in spec:
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cppflags.extend(["-D__INTEL", "-D__HAS_ISO_C_BINDING", "-D__USE_CP2K_TRACE"])
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fcflags.extend(["-diag-disable 8290,8291,10010,10212,11060", "-free", "-fpp"])
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# FFTW, LAPACK, BLAS
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lapack = spec["lapack"].libs
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blas = spec["blas"].libs
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ldflags.append((lapack + blas).search_flags)
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libs.extend([str(x) for x in (fftw.libs, lapack, blas)])
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if spec.satisfies("platform=darwin"):
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cppflags.extend(["-D__NO_STATM_ACCESS"])
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if spec["blas"].name in ("intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"):
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cppflags += ["-D__MKL"]
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elif spec["blas"].name == "accelerate":
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cppflags += ["-D__ACCELERATE"]
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if "+cosma" in spec:
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# add before ScaLAPACK to override the p?gemm symbols
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cosma = spec["cosma"].libs
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ldflags.append(cosma.search_flags)
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libs.extend(cosma)
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# MPI
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if "+mpi" in spec:
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cppflags.extend(["-D__parallel", "-D__SCALAPACK"])
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if spec["mpi"].name == "intel-oneapi-mpi":
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mpi = [join_path(spec["intel-oneapi-mpi"].libs.directories[0], "libmpi.so")]
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else:
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mpi = spec["mpi:cxx"].libs
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# while intel-mkl has a mpi variant and adds the scalapack
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# libs to its libs, intel-oneapi-mkl does not.
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if spec["scalapack"].name == "intel-oneapi-mkl":
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mpi_impl = "openmpi" if spec["mpi"].name in ["openmpi", "hpcx-mpi"] else "intelmpi"
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scalapack = [
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join_path(
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spec["intel-oneapi-mkl"].libs.directories[0], "libmkl_scalapack_lp64.so"
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),
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join_path(
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spec["intel-oneapi-mkl"].libs.directories[0],
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"libmkl_blacs_{0}_lp64.so".format(mpi_impl),
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),
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]
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else:
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scalapack = spec["scalapack"].libs
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ldflags.append(scalapack.search_flags)
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libs.extend(scalapack)
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libs.extend(mpi)
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libs.extend(pkg.compiler.stdcxx_libs)
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if "+mpi_f08" in spec:
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cppflags.append("-D__MPI_F08")
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if "wannier90" in spec:
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cppflags.append("-D__WANNIER90")
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wannier = join_path(spec["wannier90"].libs.directories[0], "libwannier.a")
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libs.append(wannier)
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gpuver = ""
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gpuver = ""
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if spec.satisfies("+cuda"):
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if spec.satisfies("+cuda"):
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libs += [
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libs += [
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@@ -731,19 +744,6 @@ def edit(self, pkg, spec, prefix):
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fcflags += pkgconf("--cflags-only-I", "libxsmmf", output=str).split()
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fcflags += pkgconf("--cflags-only-I", "libxsmmf", output=str).split()
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libs += pkgconf("--libs", "libxsmmf", output=str).split()
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libs += pkgconf("--libs", "libxsmmf", output=str).split()
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if "+libvori" in spec:
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cppflags += ["-D__LIBVORI"]
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libvori = spec["libvori"].libs
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ldflags += [libvori.search_flags]
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libs += libvori
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libs += ["-lstdc++"]
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if "+spglib" in spec:
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cppflags += ["-D__SPGLIB"]
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spglib = spec["spglib"].libs
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ldflags += [spglib.search_flags]
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libs += spglib
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dflags.extend(cppflags)
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dflags.extend(cppflags)
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cflags.extend(cppflags)
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cflags.extend(cppflags)
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cxxflags.extend(cppflags)
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cxxflags.extend(cppflags)
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