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# Copyright 2013-2024 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 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")
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("autoconf", type="build")
depends_on("automake", type="build")
depends_on("libtool", type="build")
depends_on("python@3.0:", type=("build", "run"))
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 ["1.9.0", "1.9.1", "1.9.2", "develop"]:
depends_on("bigdft-futile@{0}".format(vers), when="@{0}".format(vers))
depends_on("bigdft-atlab@{0}".format(vers), when="@{0}".format(vers))
configure_directory = "chess"
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)
linalg.append(spec["lapack"].libs.ld_flags)
linalg.append(spec["blas"].libs.ld_flags)
args = [
"FCFLAGS=%s" % " ".join(openmp_flag),
"LDFLAGS=%s" % " ".join(linalg),
"--with-ext-linalg=%s" % " ".join(linalg),
"--with-pyyaml-path=%s" % pyyaml,
"--with-futile-libs=%s" % spec["bigdft-futile"].libs.ld_flags,
"--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")
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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