Blame mopac.spec

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%if 0%{?fedora} >= 33 || 0%{?rhel} >= 9
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%global blaslib flexiblas
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%global cmake_blas_flags -DBLAS_TYPE=FLEXIBLAS -DLAPACK_TYPE=FLEXIBLAS
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%else
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%global blaslib openblas
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%global blasvar o
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%global cmake_blas_flags -DBLAS_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so -DLAPACK_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so
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%endif
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# EPEL builds need this knob to build out-of-root
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%undefine __cmake_in_source_build
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%global soversion 1
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Name:           mopac
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Version:        22.0.6
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Release:        2%{?dist}
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Summary:        A semiempirical quantum chemistry program
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License:        LGPLv3+
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URL:            http://openmopac.net
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Source0:        https://github.com/openmopac/mopac/archive/v%{version}/%{name}-%{version}.tar.gz
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BuildRequires:  %{blaslib}-devel
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BuildRequires:  python3-devel
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BuildRequires:  python3-numpy
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BuildRequires:  gcc-gfortran
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BuildRequires:  cmake
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BuildRequires:  make
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# Turn off rpath
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Patch1:         mopac-22.0.5-rpath.patch
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# For license file
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Requires:       %{name}-libs%{?_isa} = %{version}-%{release}
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%description
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The modern open-source version of the Molecular Orbital PACkage
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(MOPAC), a semiempirical quantum chemistry program based on Dewar and
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Thiel's NDDO approximation.
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%package libs
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Summary:        MOPAC runtime libraries
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%description libs
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This package contains MOPAC's runtime libraries.
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%package devel
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Summary:        MOPAC development library
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Requires:       %{name}-libs%{_isa} = %{version}-%{release}
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%description devel
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This package contains MOPAC's development library.
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%prep
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%setup -q
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%patch1 -p1 -b .rpath
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%build
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%cmake -DENABLE_MKL=OFF -DCMAKE_INSTALL_RPATH_USE_LINK_PATH=OFF \
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       %{cmake_blas_flags}
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%cmake_build
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%install
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%cmake_install
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%check
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# Turn off use of OpenMP parallel BLAS since CTest runs in parallel
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export OMP_NUM_THREADS=1
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%ctest
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%files
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%{_bindir}/mopac
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%{_bindir}/mopac-makpol
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%{_bindir}/mopac-param
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%files libs
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%license COPYING COPYING.lesser
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%doc README.md AUTHORS.rst
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%{_libdir}/libmopac.so.%{soversion}*
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%files devel
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%{_libdir}/libmopac.so
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%changelog
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* Thu Jan 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 22.0.6-2
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
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* Mon Dec 19 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.6-1
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- Update to 22.0.6.
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* Wed Nov 09 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.5-1
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- Update to 22.0.5.
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* Thu Jul 28 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.4-1
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- Update to 22.0.4.
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* Thu Jul 21 2022 Fedora Release Engineering <releng@fedoraproject.org> - 22.0.3-2
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
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* Sat Jun 25 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.3-1
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- Update to 22.0.3.
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* Tue Jun 21 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.2-1
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- Update to 22.0.2.
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* Thu Jun 09 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.1-2
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- Fix build in mock.
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* Tue May 17 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.1-1
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- Update to 22.0.1.
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* Mon May 02 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 22.0.0-1
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- First release.
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