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cp2k: add dependencies (#49489)

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* update

* make comment a message

* [@spackbot] updating style on behalf of RMeli

---------

Co-authored-by: RMeli <RMeli@users.noreply.github.com>
This commit is contained in:
Rocco Meli 2025-03-14 20:18:33 +01:00 committed by GitHub
parent 87926e40a9
commit e2c6914dfe
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1 changed files with 20 additions and 1 deletions
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21
var/spack/repos/builtin/packages/cp2k/package.py
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@ -143,13 +143,26 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
" It build cp2k normally but put the executables in exe/cmake-build-* instead of the" " It build cp2k normally but put the executables in exe/cmake-build-* instead of the"
" 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( variant(
"grpp", "grpp",
default=False, default=False,
description="Enable GRPP psuedo potentials", description="Enable GRPP psuedo potentials",
when="@2025.2: build_system=cmake", when="@2025.2: build_system=cmake",
) )
variant(
"hdf5",
default=False,
description="Enable HDF5 support",
when="@2025.2: build_system=cmake",
)
variant(
"trexio",
default=False,
description="Enable TrexIO support",
when="@2025.2: build_system=cmake",
)
variant("deepmd", default=False, description="Enable DeepMD-kit support")
conflicts("+deepmd", msg="DeepMD-kit is not yet available in Spack")
with when("+cuda"): with when("+cuda"):
variant( variant(
@ -194,6 +207,9 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
depends_on("lapack") depends_on("lapack")
depends_on("fftw-api@3") depends_on("fftw-api@3")
depends_on("hdf5+hl+fortran", when="+hdf5")
depends_on("trexio", when="+trexio")
# Force openmp propagation on some providers of blas / fftw-api # Force openmp propagation on some providers of blas / fftw-api
with when("+openmp"): with when("+openmp"):
depends_on("fftw+openmp", when="^[virtuals=fftw-api] fftw") depends_on("fftw+openmp", when="^[virtuals=fftw-api] fftw")
@ -1056,6 +1072,9 @@ def cmake_args(self):
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"), self.define_from_variant("CP2K_USE_GRPP", "grpp"),
self.define_from_variant("CP2K_USE_HDF5", "hdf5"),
self.define_from_variant("CP2K_USE_DEEPMD", "deepmd"),
self.define_from_variant("CP2K_USE_TREXIO", "trexio"),
] ]
# 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