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

Update dbcsr and cp2k to latest version (#38939)

Browse Source 
Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
This commit is contained in:
Taillefumier Mathieu 2023-07-18 11:48:42 +02:00 committed by GitHub
parent 8c7adbf8f3
commit 909f185f02
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
2 changed files with 22 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
var/spack/repos/builtin/packages/cp2k/package.py
View File

@ -252,6 +252,7 @@ class Cp2k(MakefilePackage, CudaPackage, CMakePackage, ROCmPackage):
with when("build_system=cmake"):
depends_on("dbcsr")
depends_on("dbcsr@2.6:", when="@2023.2:")
depends_on("dbcsr+openmp", when="+openmp")
depends_on("dbcsr+cuda", when="+cuda")
depends_on("dbcsr+rocm", when="+rocm")

32
var/spack/repos/builtin/packages/dbcsr/package.py
View File

@ -14,9 +14,10 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
url = "https://github.com/cp2k/dbcsr/releases/download/v2.2.0/dbcsr-2.2.0.tar.gz"
list_url = "https://github.com/cp2k/dbcsr/releases"
maintainers("dev-zero")
maintainers("dev-zero", "mtaillefumier")
version("develop", branch="develop")
version("2.6.0", sha256="c67b02ff9abc7c1f529af446a9f01f3ef9e5b0574f220259128da8d5ca7e9dc6")
version("2.5.0", sha256="91fda9b2502e5d0a2a6cdd5a73ef096253cc7e75bd01ba5189a4726ad86aef08")
version("2.4.1", sha256="b3d5ae62ca582b72707a2c932e8074a4f2f61d61085d97bd374213c70b8dbdcf")
version("2.4.0", sha256="cf2b774328c9a30677501f49b79955841bd08915a7ca53c8533bfdf14a8f9bd4")
@ -45,15 +46,20 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
)
variant("opencl", default=False, description="Enable OpenCL backend")
variant("mpi_f08", default=False, when="@2.6:", description="Use mpi F08 module")
depends_on("blas")
depends_on("lapack")
depends_on("mpi", when="+mpi")
depends_on("libxsmm@1.11:~header-only", when="smm=libxsmm")
depends_on("cmake@3.17:", type="build", when="@2.1:")
depends_on("cmake@3.10:", type="build")
depends_on("cmake@3.12:", type="build", when="@2.1:")
depends_on("cmake@3.17:", type="build", when="@2.2:")
depends_on("cmake@3.22:", type="build", when="@2.3:")
depends_on("py-fypp", type="build")
depends_on("py-fypp@3.1:", type="build", when="@2.6:")
depends_on("pkgconfig", type="build")
depends_on("python@3.6:", type="build", when="+cuda")
@ -65,7 +71,7 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
# for optimal kernels. Note that we don't override the parent class arch
# properties, since the parent class defines constraints for different archs
# Instead just mark all unsupported cuda archs as conflicting.
dbcsr_cuda_archs = ("35", "37", "60", "70")
dbcsr_cuda_archs = ("35", "37", "60", "70", "80")
cuda_msg = "dbcsr only supports cuda_arch {0}".format(dbcsr_cuda_archs)
for arch in CudaPackage.cuda_arch_values:
@ -74,7 +80,7 @@ class Dbcsr(CMakePackage, CudaPackage, ROCmPackage):
conflicts("+cuda", when="cuda_arch=none", msg=cuda_msg)
dbcsr_amdgpu_targets = "gfx906"
dbcsr_amdgpu_targets = {"gfx906", "gfx910", "gfx90a", "gfx90a:xnack-", "gfx90a:xnack+"}
amd_msg = "DBCSR only supports amdgpu_target {0}".format(dbcsr_amdgpu_targets)
for arch in ROCmPackage.amdgpu_targets:
@ -124,13 +130,9 @@ def cmake_args(self):
if self.spec.satisfies("+cuda"):
cuda_arch = self.spec.variants["cuda_arch"].value[0]
gpu_map = {"35": "K40", "37": "K80", "60": "P100", "70": "V100"}
if "@2.3:" in spec:
gpu_map["80"] = "A100"
gpu_map = {"35": "K40", "37": "K80", "60": "P100", "70": "V100", "80": "A100"}
gpuver = gpu_map[cuda_arch]
if cuda_arch == "35" and self.spec.satisfies("+cuda_arch_35_k20x"):
gpuver = "K20X"
@ -138,14 +140,22 @@ def cmake_args(self):
if self.spec.satisfies("+rocm"):
amd_arch = self.spec.variants["amdgpu_target"].value[0]
gpuver = {"gfx906": "Mi50"}[amd_arch]
gpuver = {
"gfx906": "Mi50",
"gfx908": "Mi100",
"gfx90a": "Mi250",
"gfx90a:xnack-": "Mi250",
"gfx90a:xnack+": "Mi250",
}[amd_arch]
args += ["-DWITH_GPU={0}".format(gpuver), "-DUSE_ACCEL=hip"]
if self.spec.satisfies("+opencl"):
args += ["-DUSE_ACCEL=opencl"]
if self.spec.satisfies("+mpi_f08"):
args += ["-DUSE_MPI_F08=ON"]
return args
def check(self):