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# Copyright 2013-2024 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.package 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 = "https://openbabel.org/wiki/Main_Page"
url = "https://github.com/openbabel/openbabel/archive/openbabel-3-0-0.tar.gz"
git = "https://github.com/openbabel/openbabel.git"
maintainers("RMeli")
version("master", branch="master")
version("3.1.1", tag="openbabel-3-1-1", commit="cbd4db43f8908b874864280fdc03bf92569eebc1")
version("3.1.0", tag="openbabel-3-1-0", commit="1e593abc1edf47352d5e8a0887654edf69a2f5f3")
version("3.0.0", tag="openbabel-3-0-0", commit="49f9cfb32bd0bc6ea440639d338123eb27accbe2")
version("2.4.1", tag="openbabel-2-4-1", commit="701f6049c483b1349118c2ff736a7f609a84dedd")
version("2.4.0", tag="openbabel-2-4-0", commit="087f33320e6796f39e6a1da04f4de7ec46bec4af")
variant("python", default=True, description="Build Python bindings")
variant("gui", default=True, description="Build with GUI")
variant("cairo", default=True, description="Build with Cairo (PNG output support)")
variant("openmp", default=False, description="Build with OpenMP")
variant("maeparser", default=False, description="Built with MAE parser")
variant("coordgen", default=False, description="Build with Coordgen")
extends("python", when="+python")
depends_on("python", type=("build", "run"), when="+python")
depends_on("cmake@3.1:", type="build")
depends_on("pkgconfig", type="build")
depends_on("swig@2.0:", type="build", when="+python")
depends_on("boost +filesystem +iostreams +test")
depends_on("cairo", when="+cairo") # required to support PNG depiction
depends_on("pango", when="+cairo") # custom cairo requires custom pango
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-api") # required to support reading gzipped files
depends_on("rapidjson") # required to support JSON
depends_on("libsm")
depends_on("uuid")
depends_on("maeparser", when="+maeparser")
depends_on("coordgen", when="+coordgen")
# 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),
"-DRUN_SWIG=ON",
]
)
else:
args.append("-DPYTHON_BINDINGS=OFF")
args.append(self.define_from_variant("BUILD_GUI", "gui"))
args.append(self.define_from_variant("ENABLE_OPENMP", "openmp"))
args.append(self.define_from_variant("WITH_MAEPARSER", "maeparser"))
args.append(self.define_from_variant("WITH_COORDGEN", "coordgen"))
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:
python("-c", "import openbabel")
if self.spec.version < Version("3.0.0"):
python("-c", "import pybel")
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