zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

CP2K: Add GRPP support (#49232)

Browse Source
This commit is contained in:
Taillefumier Mathieu 2025-03-04 08:54:27 -05:00 committed by GitHub
parent 631bddc52e
commit 11051ce5c7
No known key found for this signature in database
GPG Key ID: B5690EEEBB952194
1 changed files with 8 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

8
var/spack/repos/builtin/packages/cp2k/package.py
View File

@ -144,6 +144,13 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
" conventional location. This option is only relevant when regtests need to be run.", " 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"): with when("+cuda"):
variant( variant(
"cuda_arch_35_k20x", "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_GRID_GPU", "grid_gpu"),
self.define_from_variant("CP2K_ENABLE_DBM_GPU", "dbm_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_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 # we force the use elpa openmp threading support. might need to be revisited though