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# Copyright 2013-2023 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 Gnina(CMakePackage, CudaPackage):
"""gnina (pronounced NEE-na) is a molecular docking program with integrated support
for scoring and optimizing ligands using convolutional neural networks."""
homepage = "https://github.com/gnina/gnina"
url = "https://github.com/gnina/gnina/archive/refs/tags/v1.0.3.tar.gz"
git = "https://github.com/gnina/gnina.git"
maintainers("RMeli")
license("Apache-2.0")
version("1.1", sha256="114570b0f84a545ce0fea5b2da87bc116c134cef64bf90e6e58e8f84e175a0fa")
version("1.0.3", sha256="4274429f38293d79c7d22ab08aca91109e327e9ce3f682cd329a8f9c6ef429da")
variant("cudnn", default=True, description="Build with cuDNN")
variant("gninavis", default=False, description="Build gninavis")
_boost = "boost" + "".join(
[
"+atomic",
"+chrono",
"+date_time",
"+exception",
"+filesystem",
"+graph",
"+iostreams",
"+locale",
"+log",
"+math",
"+python",
"+program_options",
"+random",
"+regex",
"+serialization",
"+signals",
"+system",
"+test",
"+thread",
"+timer",
"+wave",
]
)
depends_on("zlib-api")
depends_on(_boost)
depends_on("glog")
depends_on("protobuf@:3.21.12")
depends_on("hdf5+cxx+hl~mpi")
depends_on("openblas~fortran")
depends_on("libmolgrid")
depends_on("openbabel@3:~gui~cairo~maeparser~coordgen")
depends_on("rdkit", when="+gninavis")
depends_on("python", type="build")
depends_on("py-numpy", type="build")
depends_on("py-pytest", type="build")
depends_on("cuda@11")
depends_on("cudnn", when="+cudnn")
def cmake_args(self):
args = [
"-DBLAS=Open", # Use OpenBLAS instead of Atlas' BLAS
f"-DPYTHON_EXECUTABLE={self.spec['python'].command.path}",
]
if "+gninavis" in self.spec:
args.append(f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include.rdkit}")
return args
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