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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 BigdftLibabinit(AutotoolsPackage):
"""BigDFT-libABINIT: this is a subsection of files coming from ABINIT software package,
to which BigDFT has been coupled since the early days. It handles different parts
like symmetries, ewald corrections, PAW routines, density and potential mixing
routines and some MD minimizers."""
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')
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('mpi', when='+mpi')
depends_on('libxc@:2.2.2', when='@:1.9.1')
depends_on('libxc@:4.3.4', when='@1.9.1:')
depends_on('libxc@:4.3.4', when='@develop')
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))
patch('m_libpaw_mpi.F90.patch', when='@:1.8.2')
build_directory = "libABINIT"
def autoreconf(self, spec, prefix):
autoreconf = which('autoreconf')
with working_dir(self.build_directory):
if spec.satisfies('@:1.8.2'):
autoreconf('-i')
else:
autoreconf('-fi')
def configure_args(self):
spec = self.spec
prefix = self.prefix
args = [
"--with-libxc-libs=%s %s" % (spec['libxc'].libs.ld_flags,
spec['libxc'].libs.ld_flags + "f90"),
"--with-libxc-incs=%s" % spec['libxc'].headers.include_flags,
"--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,
]
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")
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries(
'libabinit', root=self.prefix, shared=shared, recursive=True
)
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