update nlcglib package (#37578)
This commit is contained in:
Simon Pintarelli
GitHub
parent
8b2f34d802
commit
b49bfe25af
2 changed files with 66 additions and 28 deletions
|
|
@ -6,22 +6,23 @@
|
|||
from spack.package import *
|
||||
|
||||
|
||||
class Nlcglib(CMakePackage, CudaPackage):
|
||||
class Nlcglib(CMakePackage, CudaPackage, ROCmPackage):
|
||||
"""Nonlinear CG methods for wave-function optimization in DFT."""
|
||||
|
||||
homepage = "https://github.com/simonpintarelli/nlcglib"
|
||||
git = "https://github.com/simonpintarelli/nlcglib.git"
|
||||
url = "https://github.com/simonpintarelli/nlcglib/archive/v0.9.tar.gz"
|
||||
|
||||
maintainers("simonpintarelli")
|
||||
maintainers = ["simonpintarelli"]
|
||||
|
||||
version("master", branch="master")
|
||||
version("develop", branch="develop")
|
||||
version("master", branch="master")
|
||||
|
||||
version("1.0b", sha256="086c46f06a117f267cbdf1df4ad42a8512689a9610885763f463469fb15e82dc")
|
||||
version("0.9", sha256="8d5bc6b85ee714fb3d6480f767e7f43e5e7d569116cf60e48f533a7f50a37a08")
|
||||
|
||||
variant("wrapper", default=False, description="Use nvcc-wrapper for CUDA build")
|
||||
variant("openmp", default=False)
|
||||
variant("openmp", default=True)
|
||||
variant("tests", default=False)
|
||||
variant(
|
||||
"build_type",
|
||||
default="Release",
|
||||
|
|
@ -29,38 +30,73 @@ class Nlcglib(CMakePackage, CudaPackage):
|
|||
values=("Debug", "Release", "RelWithDebInfo"),
|
||||
)
|
||||
|
||||
depends_on("cmake@3.21:", type="build")
|
||||
depends_on("mpi")
|
||||
depends_on("lapack")
|
||||
depends_on("kokkos +cuda~cuda_relocatable_device_code+cuda_lambda")
|
||||
depends_on("kokkos-nvcc-wrapper", when="+wrapper")
|
||||
depends_on("kokkos +cuda~cuda_relocatable_device_code+cuda_lambda+wrapper", when="+wrapper")
|
||||
depends_on("cmake@3.15:", type="build")
|
||||
depends_on(
|
||||
"kokkos+cuda~cuda_relocatable_device_code+cuda_lambda+openmp+wrapper",
|
||||
when="+openmp+wrapper",
|
||||
)
|
||||
depends_on("kokkos~cuda~rocm", when="~cuda~rocm")
|
||||
depends_on("kokkos+openmp", when="+openmp")
|
||||
depends_on("googletest", type="build", when="+tests")
|
||||
depends_on("nlohmann-json")
|
||||
|
||||
with when("@:0.9"):
|
||||
conflicts("+rocm")
|
||||
conflicts("^kokkos@4:")
|
||||
|
||||
with when("+rocm"):
|
||||
variant("magma", default=True, description="Use magma eigenvalue solver (AMDGPU)")
|
||||
depends_on("magma+rocm", when="+magma")
|
||||
depends_on("kokkos+rocm")
|
||||
depends_on("rocblas")
|
||||
depends_on("rocsolver")
|
||||
|
||||
with when("+cuda"):
|
||||
depends_on("kokkos+cuda+cuda_lambda+wrapper", when="%gcc")
|
||||
depends_on("kokkos+cuda")
|
||||
|
||||
def cmake_args(self):
|
||||
options = []
|
||||
options = [
|
||||
self.define_from_variant("USE_OPENMP", "openmp"),
|
||||
self.define_from_variant("BUILD_TESTS", "tests"),
|
||||
self.define_from_variant("USE_ROCM", "rocm"),
|
||||
self.define_from_variant("USE_MAGMA", "magma"),
|
||||
self.define_from_variant("USE_CUDA", "cuda"),
|
||||
]
|
||||
|
||||
if "+openmp" in self.spec:
|
||||
options.append("-DUSE_OPENMP=On")
|
||||
else:
|
||||
options.append("-DUSE_OPENMP=Off")
|
||||
if self.spec["blas"].name in ["intel-mkl", "intel-parallel-studio"]:
|
||||
options.append("-DLAPACK_VENDOR=MKL")
|
||||
options += [self.define("LAPACK_VENDOR", "MKL")]
|
||||
elif self.spec["blas"].name in ["intel-oneapi-mkl"]:
|
||||
options += [self.define("LAPACK_VENDOR", "MKLONEAPI")]
|
||||
elif self.spec["blas"].name in ["openblas"]:
|
||||
options.append("-DLAPACK_VENDOR=OpenBLAS")
|
||||
options += [self.define("LAPACK_VENDOR", "OpenBLAS")]
|
||||
else:
|
||||
raise Exception("blas/lapack must be either openblas or mkl.")
|
||||
|
||||
options.append("-DBUILD_TESTS=OFF")
|
||||
|
||||
if "+wrapper" in self.spec:
|
||||
options.append("-DCMAKE_CXX_COMPILER=%s" % self.spec["kokkos-nvcc-wrapper"].kokkos_cxx)
|
||||
if "+cuda%gcc" in self.spec:
|
||||
options += [
|
||||
self.define(
|
||||
"CMAKE_CXX_COMPILER", "{0}".format(self.spec["kokkos-nvcc-wrapper"].kokkos_cxx)
|
||||
)
|
||||
]
|
||||
|
||||
if "+cuda" in self.spec:
|
||||
cuda_arch = self.spec.variants["cuda_arch"].value
|
||||
if cuda_arch[0] != "none":
|
||||
options += ["-DCMAKE_CUDA_FLAGS=-arch=sm_{0}".format(cuda_arch[0])]
|
||||
cuda_archs = self.spec.variants["cuda_arch"].value
|
||||
if "@:0.9" in self.spec:
|
||||
cuda_flags = " ".join(
|
||||
["-gencode arch=compute_{0},code=sm_{0}".format(x) for x in cuda_archs]
|
||||
)
|
||||
options += [self.define("CMAKE_CUDA_FLAGS", cuda_flags)]
|
||||
else:
|
||||
options += [self.define("CMAKE_CUDA_ARCHITECTURES", cuda_archs)]
|
||||
|
||||
if "^cuda+allow-unsupported-compilers" in self.spec:
|
||||
options += [self.define("CMAKE_CUDA_FLAGS", "--allow-unsupported-compiler")]
|
||||
|
||||
if "+rocm" in self.spec:
|
||||
options.append(self.define("CMAKE_CXX_COMPILER", self.spec["hip"].hipcc))
|
||||
archs = ",".join(self.spec.variants["amdgpu_target"].value)
|
||||
options.append("-DHIP_HCC_FLAGS=--amdgpu-target={0}".format(archs))
|
||||
options.append(
|
||||
"-DCMAKE_CXX_FLAGS=--amdgpu-target={0} --offload-arch={0}".format(archs)
|
||||
)
|
||||
|
||||
return options
|
||||
|
|
|
|||
|
|
@ -203,6 +203,8 @@ class Sirius(CMakePackage, CudaPackage, ROCmPackage):
|
|||
depends_on("spla+openmp", when="+openmp ^spla")
|
||||
|
||||
depends_on("nlcglib", when="+nlcglib")
|
||||
depends_on("nlcglib+rocm", when="+nlcglib+rocm")
|
||||
depends_on("nlcglib+cuda", when="+nlcglib+cuda")
|
||||
|
||||
depends_on("libvdwxc@0.3.0:+mpi", when="+vdwxc")
|
||||
|
||||
|
|
@ -309,7 +311,7 @@ def cmake_args(self):
|
|||
if "^cray-libsci" in spec:
|
||||
args.append(self.define("USE_CRAY_LIBSCI", "ON"))
|
||||
|
||||
if spec["blas"].name in ["intel-mkl", "intel-parallel-studio"]:
|
||||
if spec["blas"].name in ["intel-mkl", "intel-parallel-studio", "intel-oneapi-mkl"]:
|
||||
args.append(self.define("USE_MKL", "ON"))
|
||||
|
||||
if "+elpa" in spec:
|
||||
|
|
|
|||
Loading…
Reference in a new issue