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Add mpi_f08 variant to CP2K (#40574)

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* add mpi_f08 variant
* add conflict
* add conflict with released versions of cp2k and +mpi_f08
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Rocco Meli 2023-10-17 20:33:13 +02:00 committed by GitHub
parent d317ddfebe
commit 49ea0a8e2e
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1 changed files with 9 additions and 0 deletions
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9
var/spack/repos/builtin/packages/cp2k/package.py
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@ -103,6 +103,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
)
variant("pytorch", default=False, description="Enable libtorch support")
variant("quip", default=False, description="Enable quip support")
variant("mpi_f08", default=False, description="Use MPI F08 module")
variant(
"enable_regtests",
@ -203,6 +204,9 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
depends_on("mpi@2:")
depends_on("mpi@3:", when="@2023.1:")
depends_on("scalapack")
depends_on("mpich+fortran", when="^mpich")
conflicts("~mpi_f08", when="^mpich@4.1:")
with when("+cosma"):
depends_on("cosma+scalapack")
@ -277,6 +281,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
depends_on("dbcsr+openmp", when="+openmp")
depends_on("dbcsr+cuda", when="+cuda")
depends_on("dbcsr+rocm", when="+rocm")
conflicts("+mpi_f08", when="@:2023.2")
# CP2K needs compiler specific compilation flags, e.g. optflags
conflicts("%apple-clang")
@ -540,6 +545,9 @@ def edit(self, spec, prefix):
libs.extend(mpi)
libs.extend(self.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")
@ -947,6 +955,7 @@ def cmake_args(self):
self.define_from_variant("CP2K_USE_VORI", "libvori"),
self.define_from_variant("CP2K_USE_SPLA", "spla"),
self.define_from_variant("CP2K_USE_QUIP", "quip"),
self.define_from_variant("CP2K_USE_MPI_F08", "mpi_f08"),
]
# we force the use elpa openmp threading support. might need to be revisited though