diff options
| -rw-r--r-- | var/spack/repos/builtin/packages/cp2k/package.py | 17 |
1 files changed, 17 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/cp2k/package.py b/var/spack/repos/builtin/packages/cp2k/package.py index 27deecf784..2e765c7539 100644 --- a/var/spack/repos/builtin/packages/cp2k/package.py +++ b/var/spack/repos/builtin/packages/cp2k/package.py @@ -84,6 +84,13 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): when="@6.1:", ) variant( + "dlaf", + default=False, + description="Enable DLA-Future eigensolver and Cholesky decomposition", + # TODO: Pin version when integrated in a release + when="@master build_system=cmake", + ) + variant( "sirius", default=False, description="Enable planewave electronic structure calculations via SIRIUS", @@ -226,6 +233,15 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage): depends_on("elpa@2021.11.001:", when="@9.1:") depends_on("elpa@2023.05.001:", when="@2023.2:") + with when("+dlaf"): + conflicts( + "~mpi", msg="DLA-Future requires MPI. Only the distributed eigensolver is available." + ) + depends_on("dla-future@0.2.1: +scalapack") + depends_on("dla-future ~cuda~rocm", when="~cuda~rocm") + depends_on("dla-future +cuda", when="+cuda") + depends_on("dla-future +rocm", when="+rocm") + with when("+plumed"): depends_on("plumed+shared") depends_on("plumed+mpi", when="+mpi") @@ -945,6 +961,7 @@ class CMakeBuilder(spack.build_systems.cmake.CMakeBuilder): args += [ self.define_from_variant("CP2K_ENABLE_REGTESTS", "enable_regtests"), self.define_from_variant("CP2K_USE_ELPA", "elpa"), + self.define_from_variant("CP2K_USE_DLAF", "dlaf"), self.define_from_variant("CP2K_USE_LIBINT2", "libint"), self.define_from_variant("CP2K_USE_SIRIUS", "sirius"), self.define_from_variant("CP2K_USE_SPLA", "spla"), |