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CP2K: add 2024.2, fix dbcsr+g2g+plumed (#45614)

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This commit is contained in:
Rocco Meli
2024-08-19 09:19:17 +02:00
committed by GitHub
parent 8561c89c25
commit 22e40541c7
3 changed files with 11 additions and 2 deletions
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11
var/spack/repos/builtin/packages/cp2k/package.py
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@@ -20,6 +20,7 @@
"60": "P100", "60": "P100",
"70": "V100", "70": "V100",
"80": "A100", "80": "A100",
"90": "H100",
"gfx906": "Mi50", "gfx906": "Mi50",
"gfx908": "Mi100", "gfx908": "Mi100",
"gfx90a": "Mi250", "gfx90a": "Mi250",
@@ -45,6 +46,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
license("GPL-2.0-or-later") license("GPL-2.0-or-later")
version("2024.2", sha256="cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473")
version("2024.1", sha256="a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f") version("2024.1", sha256="a7abf149a278dfd5283dc592a2c4ae803b37d040df25d62a5e35af5c4557668f")
version("2023.2", sha256="adbcc903c1a78cba98f49fe6905a62b49f12e3dfd7cedea00616d1a5f50550db") version("2023.2", sha256="adbcc903c1a78cba98f49fe6905a62b49f12e3dfd7cedea00616d1a5f50550db")
version("2023.1", sha256="dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce") version("2023.1", sha256="dff343b4a80c3a79363b805429bdb3320d3e1db48e0ff7d20a3dfd1c946a51ce")
@@ -235,7 +237,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
depends_on("dla-future +cuda", when="+cuda") depends_on("dla-future +cuda", when="+cuda")
depends_on("dla-future +rocm", when="+rocm") depends_on("dla-future +rocm", when="+rocm")
with when("@master"): with when("@2024.2:"):
depends_on("dla-future-fortran@0.1.0:") depends_on("dla-future-fortran@0.1.0:")
# Use a direct dependency on dla-future so that constraints can be expressed # Use a direct dependency on dla-future so that constraints can be expressed
@@ -246,6 +248,11 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
depends_on("dla-future +cuda", when="+cuda") depends_on("dla-future +cuda", when="+cuda")
depends_on("dla-future +rocm", when="+rocm") depends_on("dla-future +rocm", when="+rocm")
conflicts(
"+plumed",
when="@:2024.1 build_system=cmake",
msg="PLUMED support is broken in cp2k@:2024.1 with CMake",
)
with when("+plumed"): with when("+plumed"):
depends_on("plumed+shared") depends_on("plumed+shared")
depends_on("plumed+mpi", when="+mpi") depends_on("plumed+mpi", when="+mpi")
@@ -315,7 +322,7 @@ class Cp2k(MakefilePackage, CMakePackage, CudaPackage, ROCmPackage):
# from the parent class, since the parent class defines constraints for all # from the parent class, since the parent class defines constraints for all
# versions. Instead just mark all unsupported cuda archs as conflicting. # versions. Instead just mark all unsupported cuda archs as conflicting.
supported_cuda_arch_list = ("35", "37", "60", "70", "80") supported_cuda_arch_list = ("35", "37", "60", "70", "80", "90")
supported_rocm_arch_list = ("gfx906", "gfx908", "gfx90a", "gfx90a:xnack-", "gfx90a:xnack+") supported_rocm_arch_list = ("gfx906", "gfx908", "gfx90a", "gfx90a:xnack-", "gfx90a:xnack+")
cuda_msg = "cp2k only supports cuda_arch {0}".format(supported_cuda_arch_list) cuda_msg = "cp2k only supports cuda_arch {0}".format(supported_cuda_arch_list)
rocm_msg = "cp2k only supports amdgpu_target {0}".format(supported_rocm_arch_list) rocm_msg = "cp2k only supports amdgpu_target {0}".format(supported_rocm_arch_list)

1
var/spack/repos/builtin/packages/dbcsr/package.py
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@@ -147,6 +147,7 @@ def cmake_args(self):
"-DLAPACK_LIBRARIES=%s" % (spec["lapack"].libs.joined(";")), "-DLAPACK_LIBRARIES=%s" % (spec["lapack"].libs.joined(";")),
self.define_from_variant("BUILD_SHARED_LIBS", "shared"), self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
self.define_from_variant("WITH_EXAMPLES", "examples"), self.define_from_variant("WITH_EXAMPLES", "examples"),
self.define_from_variant("WITH_G2G", "g2g"),
] ]
# Switch necessary as a result of a bug. # Switch necessary as a result of a bug.

1
var/spack/repos/builtin/packages/dla-future-fortran/package.py
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@@ -31,6 +31,7 @@ class DlaFutureFortran(CMakePackage):
generator("ninja") generator("ninja")
depends_on("cmake@3.22:", type="build") depends_on("cmake@3.22:", type="build")
depends_on("pkgconfig", type="build")
depends_on("dla-future@0.4.1:0.5 +scalapack", when="@0.1.0") depends_on("dla-future@0.4.1:0.5 +scalapack", when="@0.1.0")
depends_on("dla-future@0.6.0: +scalapack", when="@0.2.0:") depends_on("dla-future@0.6.0: +scalapack", when="@0.2.0:")