79 lines
2.4 KiB
Python
79 lines
2.4 KiB
Python
# Copyright 2013-2022 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 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"
|
|
|
|
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)
|