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# Copyright 2013-2023 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 BigdftAtlab(AutotoolsPackage):
"""BigDFT-atlab: library for ATomic related operations."""
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")
variant("mpi", default=True, description="Enable MPI support")
variant("openmp", default=True, description="Enable OpenMP support")
variant("openbabel", default=False, description="Enable detection of openbabel compilation")
depends_on("autoconf", type="build")
depends_on("automake", type="build")
depends_on("libtool", type="build")
depends_on("mpi", when="+mpi")
depends_on("openbabel", when="+openbabel")
for vers in ["1.9.0", "1.9.1", "1.9.2", "develop"]:
depends_on("bigdft-futile@{0}".format(vers), when="@{0}".format(vers))
configure_directory = "atlab"
def configure_args(self):
spec = self.spec
prefix = self.prefix
fcflags = []
if "+openmp" in spec:
fcflags.append(self.compiler.openmp_flag)
if self.spec.satisfies("%gcc@10:"):
fcflags.append("-fallow-argument-mismatch")
args = [
"FCFLAGS=%s" % " ".join(fcflags),
"--with-futile-libs=%s" % spec["bigdft-futile"].libs.ld_flags,
"--with-futile-incs=%s" % spec["bigdft-futile"].headers.include_flags + "/futile",
"--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 "+openbabel" in spec:
args.append("--enable-openbabel")
args.append("--with-openbabel-libs=%s" % spec["openbabel"].prefix.lib)
args.append("--with-openbabel-incs=%s" % spec["openbabel"].prefix.include)
return args
@property
def libs(self):
shared = "+shared" in self.spec
return find_libraries("libatlab-*", root=self.prefix, shared=shared, recursive=True)
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