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# Copyright 2013-2021 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 import *
import os
class Dock(Package):
"""DOCK is a molecular docking program used in drug discovery.
This program, given a protein binding site and a small molecule, tries
to predict the correct binding mode of the small molecule in the binding
site, and the associated binding energy."""
homepage = "http://dock.compbio.ucsf.edu/DOCK_6/index.htm"
url = "file://{0}/dock.6.9_source.tar.gz".format(os.getcwd())
manual_download = True
version('6.9', sha256='c2caef9b4bb47bb0cb437f6dc21f4c605fd3d0d9cc817fa13748c050dc87a5a8')
variant('mpi', default=True, description='Enable mpi')
depends_on('bison', type='build')
depends_on('mpi', when='+mpi')
def setup_build_environment(self, env):
if '+mpi' in self.spec:
env.set('MPICH_HOME', self.spec['mpi'].prefix)
def install(self, spec, prefix):
compiler_targets = {
'gcc': 'gnu',
'intel': 'intel',
'pgi': 'pgi',
'sgi': 'sgi',
}
if self.compiler.name not in compiler_targets:
template = 'Unsupported compiler {0}! Supported compilers: {1}'
err = template.format(self.compiler.name,
', '.join(list(compiler_targets.keys())))
raise InstallError(err)
if self.compiler.name == 'pgi' and '+mpi' in spec:
raise InstallError('Parallel output is not supported with pgi.')
with working_dir('install'):
sh_args = ['./configure', compiler_targets[self.compiler.name]]
if '+mpi' in spec:
sh_args.append('parallel')
which('sh')(*sh_args)
which('make')('YACC=bison -o y.tab.c')
mkdirp(prefix.bin)
install_tree('bin', prefix.bin)
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