94 lines
3.3 KiB
Python
94 lines
3.3 KiB
Python
# 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 BigdftLiborbs(AutotoolsPackage, CudaPackage):
|
|
"""BigDFT-liborbs: a library for orbital treatments in DFT."""
|
|
|
|
homepage = "https://bigdft.org/"
|
|
url = "https://gitlab.com/l_sim/bigdft-suite/-/archive/1.9.5/bigdft-suite-1.9.5.tar.gz"
|
|
git = "https://gitlab.com/l_sim/bigdft-suite.git"
|
|
|
|
version("develop", branch="devel")
|
|
version("1.9.5", sha256="5fe51e92bb746569207295feebbcd154ce4f1b364a3981bace75c45e983b2741")
|
|
version("1.9.4", sha256="fa22115e6353e553d2277bf054eb73a4710e92dfeb1ed9c5bf245337187f393d")
|
|
version("1.9.3", sha256="f5f3da95d7552219f94366b4d2a524b2beac988fb2921673a65a128f9a8f0489")
|
|
|
|
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(
|
|
"shared", default=True, description="Build shared libraries"
|
|
) # Not default in bigdft, but is typically the default expectation
|
|
|
|
depends_on("autoconf", type="build")
|
|
depends_on("automake", type="build")
|
|
depends_on("libtool", type="build")
|
|
|
|
depends_on("blas")
|
|
depends_on("lapack")
|
|
depends_on("mpi", when="+mpi")
|
|
depends_on("scalapack", when="+scalapack")
|
|
|
|
for vers in ["1.9.3", "1.9.4", "1.9.5", "develop"]:
|
|
depends_on(f"bigdft-futile@{vers}", when=f"@{vers}")
|
|
depends_on(f"bigdft-atlab@{vers}", when=f"@{vers}")
|
|
|
|
configure_directory = "liborbs"
|
|
|
|
def configure_args(self):
|
|
spec = self.spec
|
|
prefix = self.prefix
|
|
|
|
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 = [
|
|
f"FCFLAGS={' '.join(openmp_flag)}",
|
|
f"--with-ext-linalg={' '.join(linalg)}",
|
|
f"--with-moduledir={prefix.include}",
|
|
f"--prefix={prefix}",
|
|
]
|
|
|
|
if spec.satisfies("+shared"):
|
|
args.append("--enable-dynamic-libraries")
|
|
|
|
if "+mpi" in spec:
|
|
args.append(f"CC={spec['mpi'].mpicc}")
|
|
args.append(f"CXX={spec['mpi'].mpicxx}")
|
|
args.append(f"FC={spec['mpi'].mpifc}")
|
|
args.append(f"F90={spec['mpi'].mpifc}")
|
|
args.append(f"F77={spec['mpi'].mpif77}")
|
|
else:
|
|
args.append("--disable-mpi")
|
|
|
|
if "+openmp" in spec:
|
|
args.append("--with-openmp")
|
|
else:
|
|
args.append("--without-openmp")
|
|
|
|
if "+cuda" in spec:
|
|
args.append("--enable-opencl")
|
|
args.append(f"--with-ocl-path={spec['cuda'].prefix}")
|
|
args.append("--enable-cuda-gpu")
|
|
args.append(f"--with-cuda-path={spec['cuda'].prefix}")
|
|
args.append(f"--with-cuda-libs={spec['cuda'].libs.link_flags}")
|
|
|
|
return args
|
|
|
|
@property
|
|
def libs(self):
|
|
shared = "+shared" in self.spec
|
|
return find_libraries("libbigdft-*", root=self.prefix, shared=shared, recursive=True)
|