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CP2K: Add GRPP support (#49232)

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Taillefumier Mathieu 2025-03-04 08:54:27 -05:00 committed by GitHub
parent 631bddc52e
commit 11051ce5c7
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var/spack/repos/builtin/packages/cp2k/package.py
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@ -144,6 +144,13 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
" conventional location. This option is only relevant when regtests need to be run.",
)
variant(
"grpp",
default=False,
description="Enable GRPP psuedo potentials",
when="@2025.2: build_system=cmake",
)
with when("+cuda"):
variant(
"cuda_arch_35_k20x",
@ -1048,6 +1055,7 @@ def cmake_args(self):
self.define_from_variant("CP2K_ENABLE_GRID_GPU", "grid_gpu"),
self.define_from_variant("CP2K_ENABLE_DBM_GPU", "dbm_gpu"),
self.define_from_variant("CP2K_ENABLE_PW_GPU", "pw_gpu"),
self.define_from_variant("CP2K_USE_GRPP", "grpp"),
]
# we force the use elpa openmp threading support. might need to be revisited though