diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/octopus/package.py | 37 |
1 files changed, 30 insertions, 7 deletions
diff --git a/var/spack/repos/builtin/packages/octopus/package.py b/var/spack/repos/builtin/packages/octopus/package.py index 7ff01e8633..ed34ae201c 100644 --- a/var/spack/repos/builtin/packages/octopus/package.py +++ b/var/spack/repos/builtin/packages/octopus/package.py @@ -38,6 +38,7 @@ class Octopus(AutotoolsPackage, CudaPackage): version("develop", branch="develop") + variant("mpi", default=True, description="Build with MPI support") variant("scalapack", default=False, description="Compile with Scalapack") variant("metis", default=False, description="Compile with METIS") variant("parmetis", default=False, description="Compile with ParMETIS") @@ -60,18 +61,28 @@ class Octopus(AutotoolsPackage, CudaPackage): depends_on("automake", type="build", when="@develop") depends_on("libtool", type="build", when="@develop") depends_on("m4", type="build", when="@develop") + depends_on("mpi", when="+mpi") depends_on("blas") depends_on("gsl@1.9:") depends_on("lapack") + + # The library of exchange and correlation functionals. depends_on("libxc@2:2", when="@:5") depends_on("libxc@2:3", when="@6:7") depends_on("libxc@2:4", when="@8:9") depends_on("libxc@5.1.0:", when="@10:") depends_on("libxc@5.1.0:", when="@develop") - depends_on("mpi") - depends_on("fftw@3:+mpi+openmp", when="@8:9") - depends_on("fftw-api@3:+mpi+openmp", when="@10:") + with when("+mpi"): # list all the parallel dependencies + depends_on("fftw@3:+mpi+openmp", when="@8:9") # FFT library + depends_on("fftw-api@3:+mpi+openmp", when="@10:") + depends_on("libvdwxc+mpi", when="+libvdwxc") + + with when("~mpi"): # list all the serial dependencies + depends_on("fftw@3:+openmp~mpi", when="@8:9") # FFT library + depends_on("fftw-api@3:+openmp~mpi", when="@10:") + depends_on("libvdwxc~mpi", when="+libvdwxc") + depends_on("py-numpy", when="+python") depends_on("py-mpi4py", when="+python") depends_on("metis@5:+int64", when="+metis") @@ -82,7 +93,6 @@ class Octopus(AutotoolsPackage, CudaPackage): depends_on("cgal", when="+cgal") depends_on("pfft", when="+pfft") depends_on("likwid", when="+likwid") - depends_on("libvdwxc", when="+libvdwxc") depends_on("libyaml", when="+libyaml") depends_on("elpa", when="+elpa") depends_on("nlopt", when="+nlopt") @@ -103,12 +113,25 @@ class Octopus(AutotoolsPackage, CudaPackage): "--with-lapack=%s" % lapack.ld_flags, "--with-gsl-prefix=%s" % spec["gsl"].prefix, "--with-libxc-prefix=%s" % spec["libxc"].prefix, - "CC=%s" % spec["mpi"].mpicc, - "FC=%s" % spec["mpi"].mpifc, - "--enable-mpi", "--enable-openmp", ] ) + if "+mpi" in self.spec: # we build with MPI + args.extend( + [ + "--enable-mpi", + "CC=%s" % self.spec["mpi"].mpicc, + "FC=%s" % self.spec["mpi"].mpifc, + ] + ) + else: + args.extend( + [ + "CC=%s" % self.compiler.cc, + "FC=%s" % self.compiler.fc, + ] + ) + if "^fftw" in spec: args.append("--with-fftw-prefix=%s" % spec["fftw"].prefix) elif "^mkl" in spec: |