6e490f2239
* add cuDNN variant and make RDKit optional * [@spackbot] updating style on behalf of RMeli * add newer version of rdkit --------- Co-authored-by: RMeli <RMeli@users.noreply.github.com>
76 lines
2.1 KiB
Python
76 lines
2.1 KiB
Python
# Copyright 2013-2023 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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from spack.package import *
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class Gnina(CMakePackage, CudaPackage):
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"""gnina (pronounced NEE-na) is a molecular docking program with integrated support
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for scoring and optimizing ligands using convolutional neural networks."""
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homepage = "https://github.com/gnina/gnina"
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url = "https://github.com/gnina/gnina/archive/refs/tags/v1.0.3.tar.gz"
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git = "https://github.com/gnina/gnina.git"
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maintainers("RMeli")
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version("1.0.3", sha256="4274429f38293d79c7d22ab08aca91109e327e9ce3f682cd329a8f9c6ef429da")
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variant("cudnn", default=True, description="Build with cuDNN")
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variant("gninavis", default=False, description="Build gninavis")
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_boost = "boost" + "".join(
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[
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"+atomic",
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"+chrono",
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"+date_time",
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"+exception",
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"+filesystem",
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"+graph",
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"+iostreams",
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"+locale",
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"+log",
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"+math",
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"+python",
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"+program_options",
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"+random",
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"+regex",
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"+serialization",
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"+signals",
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"+system",
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"+test",
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"+thread",
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"+timer",
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"+wave",
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]
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)
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depends_on("zlib")
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depends_on(_boost)
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depends_on("glog")
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depends_on("protobuf")
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depends_on("hdf5+cxx+hl~mpi")
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depends_on("openblas~fortran")
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depends_on("libmolgrid")
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depends_on("openbabel@3:~gui~cairo~maeparser~coordgen")
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depends_on("rdkit", when="+gninavis")
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depends_on("python", type="build")
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depends_on("py-numpy", type="build")
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depends_on("py-pytest", type="build")
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depends_on("cuda@11")
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depends_on("cudnn", when="+cudnn")
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def cmake_args(self):
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args = ["-DBLAS=Open"] # Use OpenBLAS instead of Atlas' BLAS
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if "+gninavis" in self.spec:
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args.append(f"-DRDKIT_INCLUDE_DIR={self.spec['rdkit'].prefix.include.rdkit}")
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return args
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