e51748ee8f
Introduces a new virtual zlib-api, which replaces zlib in most packages. This allows users to switch to zlib-ng by default for better performance.
42 lines
1.4 KiB
Python
42 lines
1.4 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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import os
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from spack.package import *
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class Libmolgrid(CMakePackage):
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"""libmolgrid is a library to generate tensors from molecular data, with properties
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that make its output particularly suited to machine learning."""
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homepage = "https://gnina.github.io/libmolgrid/"
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url = "https://github.com/gnina/libmolgrid/archive/refs/tags/v0.5.2.tar.gz"
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maintainers("RMeli")
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version("0.5.3", sha256="a9f7a62cdeb516bc62a06b324cdd33b095a787df175c6166d74a8d30b6916abb")
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version("0.5.2", sha256="e732d13a96c2f374d57a73999119bef700172d392c195c751214aa6ac6680c3a")
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depends_on("zlib-api")
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depends_on("boost +regex +test +program_options +system +filesystem +iostreams +python")
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depends_on("openbabel@3:~gui~cairo")
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depends_on("cuda@11")
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depends_on("python")
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depends_on("py-numpy")
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depends_on("py-pytest")
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def cmake_args(self):
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ob_incl = os.path.join(self.spec["openbabel"].prefix.include, "openbabel3")
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ob_libs = self.spec["openbabel"].libs.joined(";")
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args = [
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"-DOPENBABEL3_INCLUDE_DIR=" + ob_incl,
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"-DOPENBABEL3_LIBRARIES=" + ob_libs,
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f"-DPYTHON_EXECUTABLE={self.spec['python'].command.path}",
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]
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return args
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