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Octopus : Separate serial and MPI dependencies (#33836)

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* replace mpi as a variant instead of dependency 
* separate serial and MPI dependencies
* configure args depending on serial or mpi variant
* reformat with black
This commit is contained in:
Ashwin Kumar 2022-11-17 12:34:03 +01:00 committed by GitHub
parent 69822b0d82
commit 6ee6844473
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GPG Key ID: 4AEE18F83AFDEB23
1 changed files with 30 additions and 7 deletions
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37
var/spack/repos/builtin/packages/octopus/package.py
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@ -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 @@ def configure_args(self):
"--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: