path: root/var/spack/repos/builtin/packages/autodock-gpu/package.py

# 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)

from spack import *


class AutodockGpu(MakefilePackage):
    """AutoDock-GPU: AutoDock for GPUs and other accelerators.
    OpenCL and Cuda accelerated version of AutoDock 4.2.6. It
    leverages its embarrasingly parallelizable LGA by processing
    ligand-receptor poses in parallel over multiple compute units.
    """

    homepage = "https://ccsb.scripps.edu/autodock"
    git      = "https://github.com/ccsb-scripps/AutoDock-GPU.git"

    maintainers = ['RemiLacroix-IDRIS']

    version('develop', branch='develop')

    variant('device', default='cuda', description='Acceletor runtime',
            values=('cuda', 'oclgpu'), multi=False)
    variant('overlap', default=False, description='Overlap CPU and GPU operations')

    depends_on('cuda')

    @property
    def build_targets(self):
        spec = self.spec
        return [
            'DEVICE={0}'.format(spec.variants['device'].value.upper()),
            'GPU_INCLUDE_PATH={0}'.format(spec['cuda'].prefix.include),
            'GPU_LIBRARY_PATH={0}'.format(spec['cuda'].libs.directories[0]),
            'OVERLAP={0}'.format('ON' if '+overlap' in spec else 'OFF'),
        ]

    def install(self, spec, prefix):
        ignore_gitkeep = lambda p: p.endswith('.gitkeep')
        install_tree('bin', prefix.bin, ignore=ignore_gitkeep)