diff options
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 9 |
1 files changed, 9 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index a493b906cb..94dfbfec40 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -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 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): 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 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): 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 |