spack/var/spack/repos/builtin/packages/nlcglib/package.py
2022-07-31 13:29:20 -07:00

67 lines
2.3 KiB
Python

# Copyright 2013-2022 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):
"""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"]
version("master", branch="master")
version("develop", branch="develop")
version("0.9", sha256="8d5bc6b85ee714fb3d6480f767e7f43e5e7d569116cf60e48f533a7f50a37a08")
variant("wrapper", default=False, description="Use nvcc-wrapper for CUDA build")
variant("openmp", default=False)
variant(
"build_type",
default="Release",
description="CMake build type",
values=("Debug", "Release", "RelWithDebInfo"),
)
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",
)
def cmake_args(self):
options = []
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")
elif self.spec["blas"].name in ["openblas"]:
options.append("-DLAPACK_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" 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])]
return options