diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 170 |
1 files changed, 85 insertions, 85 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 6092aff656..bc8a2c42c9 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -472,78 +472,6 @@ class MakefileBuilder(makefile.MakefileBuilder): if "superlu-dist@4.3" in spec: ldflags.insert(0, "-Wl,--allow-multiple-definition") - if "+plumed" in spec: - dflags.extend(["-D__PLUMED2"]) - cppflags.extend(["-D__PLUMED2"]) - libs.extend([join_path(spec["plumed"].prefix.lib, "libplumed.{0}".format(dso_suffix))]) - - cc = spack_cc if "~mpi" in spec else spec["mpi"].mpicc - cxx = spack_cxx if "~mpi" in spec else spec["mpi"].mpicxx - fc = spack_fc if "~mpi" in spec else spec["mpi"].mpifc - - # Intel - if "%intel" in spec: - cppflags.extend(["-D__INTEL", "-D__HAS_ISO_C_BINDING", "-D__USE_CP2K_TRACE"]) - fcflags.extend(["-diag-disable 8290,8291,10010,10212,11060", "-free", "-fpp"]) - - # FFTW, LAPACK, BLAS - lapack = spec["lapack"].libs - blas = spec["blas"].libs - ldflags.append((lapack + blas).search_flags) - libs.extend([str(x) for x in (fftw.libs, lapack, blas)]) - - if spec.satisfies("platform=darwin"): - cppflags.extend(["-D__NO_STATM_ACCESS"]) - - if spec["blas"].name in ("intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"): - cppflags += ["-D__MKL"] - elif spec["blas"].name == "accelerate": - cppflags += ["-D__ACCELERATE"] - - if "+cosma" in spec: - # add before ScaLAPACK to override the p?gemm symbols - cosma = spec["cosma"].libs - ldflags.append(cosma.search_flags) - libs.extend(cosma) - - # MPI - if "+mpi" in spec: - cppflags.extend(["-D__parallel", "-D__SCALAPACK"]) - - if spec["mpi"].name == "intel-oneapi-mpi": - mpi = [join_path(spec["intel-oneapi-mpi"].libs.directories[0], "libmpi.so")] - else: - mpi = spec["mpi:cxx"].libs - - # while intel-mkl has a mpi variant and adds the scalapack - # libs to its libs, intel-oneapi-mkl does not. - if spec["scalapack"].name == "intel-oneapi-mkl": - mpi_impl = "openmpi" if spec["mpi"].name in ["openmpi", "hpcx-mpi"] else "intelmpi" - scalapack = [ - join_path( - spec["intel-oneapi-mkl"].libs.directories[0], "libmkl_scalapack_lp64.so" - ), - join_path( - spec["intel-oneapi-mkl"].libs.directories[0], - "libmkl_blacs_{0}_lp64.so".format(mpi_impl), - ), - ] - else: - scalapack = spec["scalapack"].libs - ldflags.append(scalapack.search_flags) - - libs.extend(scalapack) - libs.extend(mpi) - libs.extend(pkg.compiler.stdcxx_libs) - - if "+mpi_f08" in spec: - cppflags.append("-D__MPI_F08") - - if "wannier90" in spec: - cppflags.append("-D__WANNIER90") - wannier = join_path(spec["wannier90"].libs.directories[0], "libwannier.a") - libs.append(wannier) - if "+libint" in spec: cppflags += ["-D__LIBINT"] @@ -644,6 +572,91 @@ class MakefileBuilder(makefile.MakefileBuilder): fcflags += ["-I{0}".format(sirius.prefix.include.sirius)] libs += list(sirius.libs) + if "+plumed" in spec: + dflags.extend(["-D__PLUMED2"]) + cppflags.extend(["-D__PLUMED2"]) + libs.extend([join_path(spec["plumed"].prefix.lib, "libplumed.{0}".format(dso_suffix))]) + + if "+libvori" in spec: + cppflags += ["-D__LIBVORI"] + libvori = spec["libvori"].libs + ldflags += [libvori.search_flags] + libs += libvori + libs += ["-lstdc++"] + + if "+spglib" in spec: + cppflags += ["-D__SPGLIB"] + spglib = spec["spglib"].libs + ldflags += [spglib.search_flags] + libs += spglib + + cc = spack_cc if "~mpi" in spec else spec["mpi"].mpicc + cxx = spack_cxx if "~mpi" in spec else spec["mpi"].mpicxx + fc = spack_fc if "~mpi" in spec else spec["mpi"].mpifc + + # Intel + if "%intel" in spec: + cppflags.extend(["-D__INTEL", "-D__HAS_ISO_C_BINDING", "-D__USE_CP2K_TRACE"]) + fcflags.extend(["-diag-disable 8290,8291,10010,10212,11060", "-free", "-fpp"]) + + # FFTW, LAPACK, BLAS + lapack = spec["lapack"].libs + blas = spec["blas"].libs + ldflags.append((lapack + blas).search_flags) + libs.extend([str(x) for x in (fftw.libs, lapack, blas)]) + + if spec.satisfies("platform=darwin"): + cppflags.extend(["-D__NO_STATM_ACCESS"]) + + if spec["blas"].name in ("intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"): + cppflags += ["-D__MKL"] + elif spec["blas"].name == "accelerate": + cppflags += ["-D__ACCELERATE"] + + if "+cosma" in spec: + # add before ScaLAPACK to override the p?gemm symbols + cosma = spec["cosma"].libs + ldflags.append(cosma.search_flags) + libs.extend(cosma) + + # MPI + if "+mpi" in spec: + cppflags.extend(["-D__parallel", "-D__SCALAPACK"]) + + if spec["mpi"].name == "intel-oneapi-mpi": + mpi = [join_path(spec["intel-oneapi-mpi"].libs.directories[0], "libmpi.so")] + else: + mpi = spec["mpi:cxx"].libs + + # while intel-mkl has a mpi variant and adds the scalapack + # libs to its libs, intel-oneapi-mkl does not. + if spec["scalapack"].name == "intel-oneapi-mkl": + mpi_impl = "openmpi" if spec["mpi"].name in ["openmpi", "hpcx-mpi"] else "intelmpi" + scalapack = [ + join_path( + spec["intel-oneapi-mkl"].libs.directories[0], "libmkl_scalapack_lp64.so" + ), + join_path( + spec["intel-oneapi-mkl"].libs.directories[0], + "libmkl_blacs_{0}_lp64.so".format(mpi_impl), + ), + ] + else: + scalapack = spec["scalapack"].libs + ldflags.append(scalapack.search_flags) + + libs.extend(scalapack) + libs.extend(mpi) + libs.extend(pkg.compiler.stdcxx_libs) + + if "+mpi_f08" in spec: + cppflags.append("-D__MPI_F08") + + if "wannier90" in spec: + cppflags.append("-D__WANNIER90") + wannier = join_path(spec["wannier90"].libs.directories[0], "libwannier.a") + libs.append(wannier) + gpuver = "" if spec.satisfies("+cuda"): libs += [ @@ -731,19 +744,6 @@ class MakefileBuilder(makefile.MakefileBuilder): fcflags += pkgconf("--cflags-only-I", "libxsmmf", output=str).split() libs += pkgconf("--libs", "libxsmmf", output=str).split() - if "+libvori" in spec: - cppflags += ["-D__LIBVORI"] - libvori = spec["libvori"].libs - ldflags += [libvori.search_flags] - libs += libvori - libs += ["-lstdc++"] - - if "+spglib" in spec: - cppflags += ["-D__SPGLIB"] - spglib = spec["spglib"].libs - ldflags += [spglib.search_flags] - libs += spglib - dflags.extend(cppflags) cflags.extend(cppflags) cxxflags.extend(cppflags) |