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# Copyright 2013-2019 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 import *
class Openbabel(CMakePackage):
"""Open Babel is a chemical toolbox designed to speak the many languages
of chemical data. It's an open, collaborative project allowing anyone to
search, convert, analyze, or store data from molecular modeling, chemistry,
solid-state materials, biochemistry, or related areas."""
homepage = "http://openbabel.org/wiki/Main_Page"
url = "https://sourceforge.net/projects/openbabel/files/openbabel/2.4.1/openbabel-2.4.1.tar.gz"
version('2.4.1', 'd9defcd7830b0592fece4fe54a137b99')
variant('python', default=True, description='Build Python bindings')
extends('python', when='+python')
depends_on('python', type=('build', 'run'), when='+python')
depends_on('cmake@2.4.8:', type='build')
depends_on('pkgconfig', type='build')
depends_on('cairo') # required to support PNG depiction
depends_on('eigen@3.0:') # required if using the language bindings
depends_on('libxml2') # required to read/write CML files, XML formats
depends_on('zlib') # required to support reading gzipped files
# Needed for Python 3.6 support
patch('python-3.6-rtld-global.patch', when='@:2.4.1+python')
# Convert tabs to spaces. Allows unit tests to pass
patch('testpdbformat-tabs-to-spaces.patch', when='@:2.4.1')
def cmake_args(self):
spec = self.spec
args = []
if '+python' in spec:
args.extend([
'-DPYTHON_BINDINGS=ON',
'-DPYTHON_EXECUTABLE={0}'.format(spec['python'].command.path),
])
else:
args.append('-DPYTHON_BINDINGS=OFF')
return args
@run_after('install')
@on_package_attributes(run_tests=True)
def check_install(self):
obabel = Executable(join_path(self.prefix.bin, 'obabel'))
obabel('-:C1=CC=CC=C1Br', '-omol')
if '+python' in self.spec:
# Attempt to import the Python modules
for module in ['openbabel', 'pybel']:
python('-c', 'import {0}'.format(module))
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