81 lines
3.3 KiB
Python
81 lines
3.3 KiB
Python
##############################################################################
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# Copyright (c) 2013-2018, Lawrence Livermore National Security, LLC.
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# Produced at the Lawrence Livermore National Laboratory.
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#
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# This file is part of Spack.
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# Created by Todd Gamblin, tgamblin@llnl.gov, All rights reserved.
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# LLNL-CODE-647188
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#
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# For details, see https://github.com/spack/spack
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# Please also see the NOTICE and LICENSE files for our notice and the LGPL.
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU Lesser General Public License (as
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# published by the Free Software Foundation) version 2.1, February 1999.
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#
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# This program is distributed in the hope that it will be useful, but
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# WITHOUT ANY WARRANTY; without even the IMPLIED WARRANTY OF
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the terms and
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# conditions of the GNU Lesser General Public License for more details.
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#
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# You should have received a copy of the GNU Lesser General Public
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# License along with this program; if not, write to the Free Software
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# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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##############################################################################
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from spack import *
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class Openbabel(CMakePackage):
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"""Open Babel is a chemical toolbox designed to speak the many languages
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of chemical data. It's an open, collaborative project allowing anyone to
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search, convert, analyze, or store data from molecular modeling, chemistry,
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solid-state materials, biochemistry, or related areas."""
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homepage = "http://openbabel.org/wiki/Main_Page"
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url = "https://sourceforge.net/projects/openbabel/files/openbabel/2.4.1/openbabel-2.4.1.tar.gz"
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version('2.4.1', 'd9defcd7830b0592fece4fe54a137b99')
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variant('python', default=True, description='Build Python bindings')
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extends('python', when='+python')
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depends_on('python', type=('build', 'run'), when='+python')
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depends_on('cmake@2.4.8:', type='build')
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depends_on('pkgconfig', type='build')
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depends_on('cairo') # required to support PNG depiction
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depends_on('eigen@3.0:') # required if using the language bindings
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depends_on('libxml2') # required to read/write CML files, XML formats
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depends_on('zlib') # required to support reading gzipped files
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# Needed for Python 3.6 support
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patch('python-3.6-rtld-global.patch', when='@:2.4.1+python')
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# Convert tabs to spaces. Allows unit tests to pass
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patch('testpdbformat-tabs-to-spaces.patch', when='@:2.4.1')
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def cmake_args(self):
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spec = self.spec
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args = []
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if '+python' in spec:
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args.extend([
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'-DPYTHON_BINDINGS=ON',
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'-DPYTHON_EXECUTABLE={0}'.format(spec['python'].command.path),
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])
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else:
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args.append('-DPYTHON_BINDINGS=OFF')
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return args
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@run_after('install')
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@on_package_attributes(run_tests=True)
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def check_install(self):
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obabel = Executable(join_path(self.prefix.bin, 'obabel'))
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obabel('-:C1=CC=CC=C1Br', '-omol')
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if '+python' in self.spec:
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# Attempt to import the Python modules
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for module in ['openbabel', 'pybel']:
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python('-c', 'import {0}'.format(module))
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