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# Copyright 2013-2021 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 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
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