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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 Exasp2(MakefilePackage):
"""ExaSP2 is a reference implementation of typical linear algebra algorithms
and workloads for a quantum molecular dynamics (QMD) electronic structure
code. The algorithm is based on a recursive second-order Fermi-Operator
expansion method (SP2) and is tailored for density functional based
tight-binding calculations of material systems. The SP2 algorithm variants
are part of the Los Alamos Transferable Tight-binding for Energetics
(LATTE) code, based on a matrix expansion of the Fermi operator in a
recursive series of generalized matrix-matrix multiplications. It is
created and maintained by Co-Design Center for Particle Applications
(CoPA). The code is intended to serve as a vehicle for co-design by
allowing others to extend and/or reimplement as needed to test performance
of new architectures, programming models, etc."""
homepage = "https://github.com/ECP-copa/ExaSP2"
url = "https://github.com/ECP-copa/ExaSP2/tarball/v1.0"
git = "https://github.com/ECP-copa/ExaSP2.git"
maintainers("junghans")
tags = ["proxy-app", "ecp-proxy-app"]
version("develop", branch="master")
version("1.0", sha256="59986ea70391a1b382d2ed22d5cf013f46c0c15e44ed95dcd875a917adfc6211")
variant("mpi", default=True, description="Build With MPI Support")
depends_on("bml")
depends_on("blas")
depends_on("lapack")
depends_on("mpi", when="+mpi")
depends_on("bml@1.2.3:+mpi", when="+mpi")
build_directory = "src"
@property
def build_targets(self):
targets = []
spec = self.spec
if "+mpi" in spec:
targets.append("PARALLEL=MPI")
targets.append("MPICC={0}".format(spec["mpi"].mpicc))
targets.append("MPI_LIB=-L" + spec["mpi"].prefix.lib + " -lmpi")
targets.append("MPI_INCLUDE=-I" + spec["mpi"].prefix.include)
else:
targets.append("PARALLEL=NONE")
# NOTE: no blas except for mkl has been properly tested. OpenBlas was
# briefly but not rigoruously tested. Using generic blas approach to
# meet Spack requirements
targets.append("BLAS=GENERIC_SPACKBLAS")
math_libs = str(spec["lapack"].libs)
math_libs += " " + str(spec["lapack"].libs)
targets.append("SPACKBLASLIBFLAGS=" + math_libs)
math_includes = spec["lapack"].prefix.include
math_includes += " -I" + spec["blas"].prefix.include
targets.append("SPACKBLASINCLUDES=" + math_includes)
# And BML
bml_lib_dirs = spec["bml"].libs.directories[0]
targets.append("BML_PATH=" + bml_lib_dirs)
targets.append("--file=Makefile.vanilla")
return targets
def install(self, spec, prefix):
mkdir(prefix.bin)
mkdir(prefix.doc)
install("bin/ExaSP2-*", prefix.bin)
install("LICENSE.md", prefix.doc)
install("README.md", prefix.doc)
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