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CP2K: add 2025.1 version and DFTD4 support (#48489)

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* cp2k: add dftd4 variant

* better conflict and make support

* typo

* Update var/spack/repos/builtin/packages/cp2k/package.py

* Update var/spack/repos/builtin/packages/cp2k/package.py
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Rocco Meli 2025-02-01 08:58:46 +01:00 committed by GitHub
parent 43a0cbe7a2
commit 0e8e97a811
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1 changed files with 12 additions and 1 deletions
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var/spack/repos/builtin/packages/cp2k/package.py
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@ -38,10 +38,11 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
git = "https://github.com/cp2k/cp2k.git"
list_url = "https://github.com/cp2k/cp2k/releases"
maintainers("dev-zero", "mtaillefumier")
maintainers("dev-zero", "mtaillefumier", "RMeli", "abussy")
license("GPL-2.0-or-later")
version("2025.1", sha256="65c8ad5488897b0f995919b9fa77f2aba4b61677ba1e3c19bb093d5c08a8ce1d")
version("2024.3", sha256="a6eeee773b6b1fb417def576e4049a89a08a0ed5feffcd7f0b33c7d7b48f19ba")
version("2024.2", sha256="cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473")
version("2024.1", sha256="a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f")
@ -115,6 +116,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
)
variant("pytorch", default=False, description="Enable libtorch support")
variant("quip", default=False, description="Enable quip support")
variant("dftd4", when="@2024.2:", default=False, description="Enable DFT-D4 support")
variant("mpi_f08", default=False, description="Use MPI F08 module")
variant("smeagol", default=False, description="Enable libsmeagol support", when="@2025.2:")
@ -293,6 +295,8 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
depends_on("spglib", when="+spglib")
depends_on("dftd4@3.6.0: build_system=cmake", when="+dftd4")
with when("build_system=cmake"):
depends_on("cmake@3.22:", type="build")
@ -624,6 +628,12 @@ def edit(self, pkg, spec, prefix):
ldflags += [spglib.search_flags]
libs.append(spglib.ld_flags)
if spec.satisfies("+dftd4"):
cppflags += ["-D__DFTD4"]
dftd4 = spec["dftd4"].libs
ldflags += [dftd4.search_flags]
libs.append(dftd4.ld_flags)
if spec.satisfies("+smeagol"):
cppflags += ["-D__SMEAGOL"]
smeagol = spec["libsmeagol"].libs
@ -1003,6 +1013,7 @@ def cmake_args(self):
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_DFTD4", "dftd4"),
self.define_from_variant("CP2K_USE_MPI_F08", "mpi_f08"),
self.define_from_variant("CP2K_USE_LIBSMEAGOL", "smeagol"),
]