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File openbabel.spec of Package openbabel
# # spec file for package openbabel # # Copyright (c) 2023 SUSE LLC # # All modifications and additions to the file contributed by third parties # remain the property of their copyright owners, unless otherwise agreed # upon. The license for this file, and modifications and additions to the # file, is the same license as for the pristine package itself (unless the # license for the pristine package is not an Open Source License, in which # case the license is the MIT License). An "Open Source License" is a # license that conforms to the Open Source Definition (Version 1.9) # published by the Open Source Initiative. # Please submit bugfixes or comments via https://bugs.opensuse.org/ # # Allow disabling maestro (.mae) file support (enabled by default) %bcond_without maestro # Allow disabling GUI build (enabled by default) %bcond_without gui # Upstream version is "openbabel-major-minor-patch" instead of "major.minor.patch" %define upstream_version openbabel-3-1-1 # The major ABI version of the shared library %define abiver 7 Name: openbabel Version: 3.1.1 Release: 0 Summary: A chemistry toolbox License: GPL-2.0-only Group: Development/Libraries/C and C++ URL: https://openbabel.org Source0: https://github.com/openbabel/openbabel/archive/%{upstream_version}/%{name}-%{version}.tar.gz # PATCH-FIX-UPSTREAM openbabel-3.1.1-test-python3-escape-chars.patch -- Fix test failure with python3 (gh#openbabel/openbabel#2217) Patch0: openbabel-3.1.1-test-python3-escape-chars.patch # PATCH-FIX-UPSTREAM openbabel-3.1.1-test-python3-imports.patch -- Fix ImportError in python3 tests (gh#openbabel/openbabel!2378) Patch1: openbabel-3.1.1-test-python3-imports.patch # PATCH-FIX-UPSTREAM openbabel-3.1.1-version-number.patch -- Fix version number Patch2: openbabel-3.1.1-version-number.patch # PATCH-FIX-UPSTREAM openbabel-3.1.1-gcc-12.patch -- Fix build with GCC 12 (gh#openbabel/openbabel!2493) Patch3: openbabel-3.1.1-gcc-12.patch # PATCH-FIX-UPSTREAM openbabel-3.1.1-wx-stl-compat.patch -- Fix build with wxWidgets using STL (gh#openbabel/openbabel!2527) Patch4: openbabel-3.1.1-wx-stl-compat.patch BuildRequires: cmake >= 3.1 BuildRequires: gcc-c++ BuildRequires: inchi-devel >= 1.04 BuildRequires: ninja BuildRequires: pkgconfig BuildRequires: swig >= 2.0 BuildRequires: pkgconfig(RapidJSON) >= 1.1.0 BuildRequires: pkgconfig(cairo) BuildRequires: pkgconfig(eigen3) >= 2.91.0 BuildRequires: pkgconfig(libxml-2.0) BuildRequires: pkgconfig(python3) BuildRequires: pkgconfig(zlib) %if %{with gui} BuildRequires: wxWidgets-devel >= 2.8 %endif %if %{with maestro} BuildRequires: maeparser-devel >= 1.2.3 %endif %description Open Babel is a chemical toolbox understanding many formats of chemical data. It allows to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. This package contains the command-line utility, which is intended to be used as a replacement for the original babel program, to translate between various chemical file formats as well as a wide variety of utilities to foster development of other open source scientific software. %if %{with gui} %package gui Summary: Graphical User Interface for Open Babel, a chemical toolbox Group: Productivity/Scientific/Chemistry %description gui Open Babel is a chemical toolbox understanding many formats of chemical data. It allows to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. This package contains a graphical interface for Open Babel. %endif %package -n libopenbabel%{abiver} Summary: Component library of Open Babel, a chemistry toolbox Group: System/Libraries %description -n libopenbabel%{abiver} Open Babel is a chemical toolbox understanding many formats of chemical data. It allows to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. This package contains the shared library of Open Babel. %package -n python3-openbabel Summary: Python bindings for Open Babel, a chemistry toolbox Group: Productivity/Scientific/Chemistry %description -n python3-openbabel Open Babel is a chemical toolbox understanding many formats of chemical data. It allows to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. This package contains the Python bindings of Open Babel. %package devel Summary: Development files for Open Babel Group: Development/Libraries/C and C++ Requires: libopenbabel%{abiver} = %{version} Requires: pkgconfig(zlib) Provides: libopenbabel-devel = %{version} Obsoletes: libopenbabel-devel < %{version} %description devel Open Babel is a chemical toolbox understanding many formats of chemical data. It allows to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas. %prep %autosetup -p1 -n "%{name}-%{upstream_version}" %build %define __builder ninja %cmake \ -DRUN_SWIG=ON \ -DPYTHON_BINDINGS=ON \ -DPYTHON_EXECUTABLE=%{_bindir}/python3 \ -DOPENBABEL_USE_SYSTEM_INCHI=ON \ %{?with_maestro:-DWITH_MAEPARSER=ON} \ -ULIB_INSTALL_DIR \ -Wno-dev %cmake_build %install %cmake_install %post -n libopenbabel%{abiver} -p /sbin/ldconfig %postun -n libopenbabel%{abiver} -p /sbin/ldconfig %check %ifarch aarch64 %{power64} riscv64 # See gh#openbabel/openbabel/266, gh#openbabel/openbabel#2246 %define test_filter --exclude-regex "(test_regressions_1|test_regressions_221|test_regressions_228|inchiSteffen_PubChem.smi_Test|pytest_sym|pybindtest_obconv_writers|pybindtest_bindings)" %else # Some test failures on Tumbleweed apparently linked to slight changes in floating point value outputs. # They look harmless - maybe float comparison margin is just not big enough - and may be linked to newer rapidjson. %if 0%{?suse_version} > 1500 %ifarch %{ix86} %define test_filter --exclude-regex "(pybindtest_obconv_writers|test_cifspacegroup_11|pybindtest_bindings)" %else %define test_filter --exclude-regex "pybindtest_obconv_writers" %endif %endif %endif %ifarch riscv64 %global test_filter --timeout 3000 %{?test_filter} %endif %ctest %{?test_filter} %files %{_bindir}/roundtrip %{_bindir}/ob* %{_mandir}/man1/* %exclude %{_bindir}/obgui %exclude %{_mandir}/man1/obgui.1* %if %{with gui} %files gui %{_bindir}/obgui %{_mandir}/man1/obgui.1%{?ext_man} %dir %{_datadir}/openbabel %dir %{_datadir}/openbabel/%{version} %{_datadir}/openbabel/%{version}/splash.png %endif %files -n libopenbabel%{abiver} %{_libdir}/libopenbabel.so.%{abiver} %{_libdir}/libopenbabel.so.%{abiver}.0.0 # Library plugins %dir %{_libdir}/openbabel %{_libdir}/openbabel/%{version} # Data files needed by either the library or its plugins %dir %{_datadir}/openbabel %{_datadir}/openbabel/%{version} %exclude %{_datadir}/openbabel/%{version}/splash.png %files devel %dir %{_libdir}/cmake/openbabel3 %{_includedir}/openbabel3 %{_libdir}/cmake/openbabel3/OpenBabel3Config.cmake %{_libdir}/cmake/openbabel3/OpenBabel3ConfigVersion.cmake %{_libdir}/cmake/openbabel3/OpenBabel3_EXPORTS*.cmake %{_libdir}/libopenbabel.so %{_libdir}/pkgconfig/openbabel-3.pc %files -n python3-openbabel %{python3_sitearch}* %changelog
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