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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 BigdftChess(AutotoolsPackage, CudaPackage):
"""BigDFT-CheSS: A module for performing Fermi Operator Expansions
via Chebyshev Polynomials."""
homepage = "https://bigdft.org/"
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.2/bigdft-suite-1.9.2.tar.gz"
git = "https://gitlab.com/l_sim/bigdft-suite.git"
version('develop', branch='devel')
version('1.9.2', sha256='dc9e49b68f122a9886fa0ef09970f62e7ba21bb9ab1b86be9b7d7e22ed8fbe0f')
version('1.9.1', sha256='3c334da26d2a201b572579fc1a7f8caad1cbf971e848a3e10d83bc4dc8c82e41')
version('1.9.0', sha256='4500e505f5a29d213f678a91d00a10fef9dc00860ea4b3edf9280f33ed0d1ac8')
version('1.8.3', sha256='f112bb08833da4d11dd0f14f7ab10d740b62bc924806d77c985eb04ae0629909')
version('1.8.2', sha256='042e5a3b478b1a4c050c450a9b1be7bcf8e13eacbce4759b7f2d79268b298d61')
version('1.8.1', sha256='e09ff0ba381f6ffbe6a3c0cb71db5b73117874beb41f22a982a7e5ba32d018b3')
variant('mpi', default=True, description='Enable MPI support')
variant('openmp', default=True, description='Enable OpenMP support')
variant('scalapack', default=True, description='Enable SCALAPACK support')
variant('ntpoly', default=False, description='Option to use NTPoly')
# variant('minpack', default=False, description='Give the link-line for MINPACK')
depends_on('python@:2.8', type=('build', 'run'), when="@:1.8.3")
depends_on('python@3.0:', type=('build', 'run'), when="@1.9.0:")
depends_on('python@3.0:', type=('build', 'run'), when="@develop")
depends_on('blas')
depends_on('lapack')
depends_on('py-pyyaml')
depends_on('mpi', when='+mpi')
depends_on('scalapack', when='+scalapack')
depends_on('ntpoly', when='+ntpoly')
# depends_on('netlib-minpack', when='+minpack')
for vers in ['1.8.1', '1.8.2', '1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-futile@{0}'.format(vers), when='@{0}'.format(vers))
for vers in ['1.8.3', '1.9.0', '1.9.1', '1.9.2', 'develop']:
depends_on('bigdft-atlab@{0}'.format(vers), when='@{0}'.format(vers))
phases = ['autoreconf', 'configure', 'build', 'install']
build_directory = "chess"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
python_version = spec['python'].version.up_to(2)
pyyaml = join_path(spec['py-pyyaml'].prefix.lib,
'python{0}'.format(python_version))
openmp_flag = []
if '+openmp' in spec:
openmp_flag.append(self.compiler.openmp_flag)
linalg = []
if '+scalapack' in spec:
linalg.append(spec['scalapack'].libs.ld_flags)
args = [
"FCFLAGS=%s" % " ".join(openmp_flag),
"--with-ext-linalg=%s" % " ".join(linalg),
"--with-pyyaml-path=%s" % pyyaml,
"--with-futile-libs=%s" % spec['bigdft-futile'].prefix.lib,
"--with-futile-incs=%s" % spec['bigdft-futile'].headers.include_flags,
"--with-moduledir=%s" % prefix.include,
"--prefix=%s" % prefix,
"--without-etsf-io",
]
if '+mpi' in spec:
args.append("CC=%s" % spec['mpi'].mpicc)
args.append("CXX=%s" % spec['mpi'].mpicxx)
args.append("FC=%s" % spec['mpi'].mpifc)
args.append("F90=%s" % spec['mpi'].mpifc)
args.append("F77=%s" % spec['mpi'].mpif77)
else:
args.append("--disable-mpi")
if '+openmp' in spec:
args.append("--with-openmp")
else:
args.append("--without-openmp")
if spec.satisfies('@1.8.3:') or spec.satisfies('@develop'):
args.append("--with-atlab-libs=%s" % spec['bigdft-atlab'].prefix.lib)
if '+cuda' in spec:
args.append("--enable-cuda-gpu")
args.append("--with-cuda-path=%s" % spec['cuda'].prefix)
args.append("--with-cuda-libs=%s" % spec['cuda'].libs.link_flags)
if '+minpack' in spec:
args.append("--with-minpack")
if '+ntpoly' in spec:
args.append("--enable-ntpoly")
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libCheSS-*', root=self.prefix, shared=shared, recursive=True
)
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