54 lines
1.8 KiB
Python
54 lines
1.8 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 Cosp2(MakefilePackage):
|
|
"""Proxy Application. CoSP2 represents a sparse linear algebra
|
|
parallel algorithm for calculating the density matrix in electronic
|
|
tructure theory. 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 non-metallic systems.
|
|
"""
|
|
|
|
tags = ["proxy-app"]
|
|
|
|
homepage = "http://www.exmatex.org/cosp2.html"
|
|
git = "https://github.com/exmatex/CoSP2.git"
|
|
|
|
version("master", branch="master")
|
|
|
|
depends_on("c", type="build") # generated
|
|
|
|
variant("double", default=True, description="Build with double precision.")
|
|
variant("mpi", default=True, description="Build with MPI Support")
|
|
|
|
depends_on("mpi", when="+mpi")
|
|
|
|
build_directory = "src-mpi"
|
|
|
|
def edit(self, spec, prefix):
|
|
cc = spack_cc
|
|
|
|
if spec.satisfies("+mpi"):
|
|
cc = spec["mpi"].mpicc
|
|
|
|
with working_dir(self.build_directory):
|
|
makefile = FileFilter("Makefile.vanilla")
|
|
makefile.filter(r"^CC\s*=.*", "CC = {0}".format(cc))
|
|
|
|
if spec.satisfies("+double"):
|
|
filter_file("DOUBLE_PRECISION = O.*", "DOUBLE_PRECISION = OFF", "Makefile.vanilla")
|
|
copy("Makefile.vanilla", "Makefile")
|
|
|
|
def install(self, spec, prefix):
|
|
install_tree("bin/", prefix.bin)
|
|
install_tree("examples/", prefix.examples)
|
|
install_tree("doc/", prefix.doc)
|
|
install("src-mpi/Doxyfile", prefix.doc)
|
|
install("README.md", prefix.doc)
|
|
install("LICENSE.md", prefix.doc)
|