2d9c6c3222
This commit ensures that CMake packages that also have Python as a build/link dep get a couple defines for the Python path so that CMake's builtin `FindPython3`, `FindPython`, `FindPythonInterp` modules can locate Python correctly. The main problem with those CMake modules is that they first search for Python versions known at the time of release, meaning that old CMake maybe find older system Python 3.8 even though Python 3.11 comes first in `CMAKE_PREFIX_PATH` and `PATH`. Package maintainers can opt out of this by overriding the `find_python_hints = False` attribute in the package class.
79 lines
2.2 KiB
Python
79 lines
2.2 KiB
Python
# Copyright 2013-2024 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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license("Apache-2.0")
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version("1.1", sha256="114570b0f84a545ce0fea5b2da87bc116c134cef64bf90e6e58e8f84e175a0fa")
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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-api")
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depends_on(_boost)
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depends_on("glog")
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depends_on("protobuf@:3.21.12")
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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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