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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)
import os
from spack.package import *
class Megadock(MakefilePackage, CudaPackage):
"""an ultra-high-performance protein-protein docking for
heterogeneous supercomputers"""
homepage = "https://www.bi.cs.titech.ac.jp/megadock/"
url = "https://www.bi.cs.titech.ac.jp/megadock/archives/megadock-4.0.3.tgz"
license("GPL-3.0-or-later")
version("4.1.1", sha256="5e08416ea86169be9f0a998f081f53c04aa8696ef83b9fcc5bf685fe45d52087")
version("4.0.3", sha256="c1409a411555f4f7b4eeeda81caf622d8a28259a599ea1d2181069c55f257664")
variant("mpi", description="Enable MPI", default=False)
depends_on("fftw")
depends_on("mpi", when="+mpi")
def edit(self, spec, prefix):
# point cuda samples relative to cuda installation
filter_file(
"/opt/cuda/6.5/samples", "$(CUDA_INSTALL_PATH)/samples", "Makefile", string=True
)
# need to link calcrg to compiler's math impl
# libm seems to be present in most compilers
mathlib = "-lm"
# prefer libimf with intel
if "%intel" in spec:
mathlib = "-limf"
filter_file("-o calcrg", "%s -o calcrg" % mathlib, "Makefile", string=True)
# makefile has a weird var for cuda_arch, use conditionally
if "+cuda" in spec:
arch = spec.variants["cuda_arch"].value
archflag = ""
if arch[0] != "none":
archflag = "-arch=%s" % arch[0]
filter_file("-arch=$(SM_VERSIONS)", archflag, "Makefile", string=True)
@property
def build_targets(self):
spec = self.spec
targets = [
"USE_GPU=%s" % ("1" if "+cuda" in spec else "0"),
"USE_MPI=%s" % ("1" if "+mpi" in spec else "0"),
"OMPFLAG=%s" % self.compiler.openmp_flag,
"CPPCOMPILER=c++",
"FFTW_INSTALL_PATH=%s" % self.spec["fftw"].prefix,
]
if "+cuda" in spec:
targets.append("CUDA_INSTALL_PATH=%s" % self.spec["cuda"].prefix)
if "+mpi" in spec:
targets.append("MPICOMPILER=%s" % self.spec["mpi"].mpicxx)
return targets
def install(self, spec, prefix):
mkdirp(prefix.bin)
for suffix in ["", "-gpu", "-dp", "-gpu-dp"]:
fn = "megadock" + suffix
if os.path.isfile(fn):
install(fn, prefix.bin)
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