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package.py
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package.py
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# Copyright 2013-2024 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack.package import *
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")
license("BSD-3-Clause")
version("develop", branch="develop")
version("master", branch="master")
version("1.0b", sha256="086c46f06a117f267cbdf1df4ad42a8512689a9610885763f463469fb15e82dc")
version("0.9", sha256="8d5bc6b85ee714fb3d6480f767e7f43e5e7d569116cf60e48f533a7f50a37a08")
variant("openmp", default=True, description="Use OpenMP")
variant("tests", default=False, description="Build tests")
variant(
"build_type",
default="Release",
description="CMake build type",
values=("Debug", "Release", "RelWithDebInfo"),
)
depends_on("cmake@3.21:", type="build")
depends_on("mpi")
depends_on("lapack")
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")
for arch in CudaPackage.cuda_arch_values:
depends_on(
f"kokkos+cuda+cuda_lambda+wrapper cuda_arch={arch}",
when=f"%gcc +cuda cuda_arch={arch}",
)
depends_on(f"kokkos+cuda cuda_arch={arch}", when=f"+cuda cuda_arch={arch}")
def cmake_args(self):
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 self.spec["blas"].name in ["intel-mkl", "intel-parallel-studio"]:
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 += [self.define("LAPACK_VENDOR", "OpenBLAS")]
else:
raise Exception("blas/lapack must be either openblas or mkl.")
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_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