%global soversion 5
Name: libcint
Version: 5.5.0
Release: 3%{?dist}
Summary: General Gaussian-type orbitals integrals for quantum chemistry
License: BSD
URL: https://github.com/sunqm/libcint
Source0: https://github.com/sunqm/libcint/archive/v%{version}/libcint-%{version}.tar.gz
# Fix library path for tests
Patch0: libcint-4.4.0-libpath.patch
# qcint is a drop-in replacement of the same library with architecture dependent optimizations
Conflicts: qcint
BuildRequires: gcc-gfortran
BuildRequires: cmake
BuildRequires: python3-devel
BuildRequires: python3-numpy
# For documentation
BuildRequires: pandoc
BuildRequires: tex(latex)
BuildRequires: make
# ppc64 doesn't appear to have floats beyond 64 bits, so ppc64 is
# disabled as per upstream's request
ExcludeArch: %{power64}
%description
libcint is an open source library for analytical Gaussian integrals.
It provides C/Fortran API to evaluate one-electron / two-electron
integrals for Cartesian / real-spherical / spinor Gaussian type functions.
%package devel
Summary: Development files for %{name}
Requires: %{name}%{?_isa} = %{version}-%{release}
Conflicts: qcint-devel
%description devel
The %{name}-devel package contains libraries and header files for
developing applications that use %{name}.
%prep
%setup -q
%patch 0 -p1 -b .libpath
%build
export CFLAGS="%{optflags} -Wl,--as-needed"
%cmake -DENABLE_EXAMPLE=1 -DWITH_F12=1 -DWITH_COULOMB_ERF=1 -DWITH_RANGE_COULOMB=1 -DENABLE_TEST=1 -DQUICK_TEST=1 -S . -B %{_host}
%make_build -C %{_host}
# Build documentation
cd doc
bash compile.sh
%install
%make_install -C %{_host}
%check
make -C %{_host} test ARGS=-V
%files
%doc README.rst ChangeLog
%license LICENSE
%{_libdir}/libcint.so.%{soversion}*
%files devel
%doc doc/program_ref.pdf
%{_includedir}/cint.h
%{_includedir}/cint_funcs.h
%{_libdir}/libcint.so
%changelog
* Thu Jan 25 2024 Fedora Release Engineering <releng@fedoraproject.org> - 5.5.0-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
* Sun Jan 21 2024 Fedora Release Engineering <releng@fedoraproject.org> - 5.5.0-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_40_Mass_Rebuild
* Mon Sep 18 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.5.0-1
- Update to 5.5.0.
* Thu Jul 20 2023 Fedora Release Engineering <releng@fedoraproject.org> - 5.4.0-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
* Wed Jul 05 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.4.0-1
- Update to 5.4.0.
* Wed Mar 29 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.3.0-1
- Update to 5.3.0.
* Thu Mar 23 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.2.2-1
- Update to 5.2.2.
* Wed Mar 15 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.2.1-1
- Update to 5.2.1.
* Thu Feb 02 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.2.0-1
- Update to 5.2.0.
* Thu Jan 19 2023 Fedora Release Engineering <releng@fedoraproject.org> - 5.1.8-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
* Wed Jan 04 2023 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.1.8-1
- Update to 5.1.8.
* Wed Dec 07 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.1.7-1
- Update to 5.1.7.
* Thu Sep 01 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.1.6-1
- Update to 5.1.6.
* Thu Aug 25 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.1.5-1
- Update to 5.1.5.
* Thu Jul 21 2022 Fedora Release Engineering <releng@fedoraproject.org> - 5.1.2-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
* Wed May 04 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.1.2-1
- Update to 5.1.2.
* Thu Jan 20 2022 Fedora Release Engineering <releng@fedoraproject.org> - 5.1.1-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
* Tue Jan 18 2022 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.1.1-1
- Update to 5.1.1.
* Sat Dec 25 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.1.0-1
- Update to 5.1.0 for compatibility with PySCF.
* Mon Nov 08 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 5.0.0-1
- Update to 5.0.0, which drops BLAS dependency.
* Wed Sep 29 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.4.6-1
- Update to 4.4.6.
* Sat Aug 28 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.4.5-1
- Update to 4.4.5.
* Thu Aug 12 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.4.4-1
- Update to 4.4.4.
* Thu Jul 22 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.4.3-1
- Update to 4.4.3.
* Thu Jul 22 2021 Fedora Release Engineering <releng@fedoraproject.org> - 4.4.2-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
* Tue Jul 13 2021 Björn Esser <besser82@fedoraproject.org> - 4.4.2-2
- Properly set BLA_VENDOR to FlexiBLAS for cmake >= 3.19
* Mon Jul 12 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.4.2-1
- Update to 4.4.2.
* Sat Jun 05 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.4.1-1
- Update to 4.4.1.
* Thu May 06 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.4.0-1
- Update to 4.4.0.
* Wed Apr 14 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.1.3-1
- Update to 4.1.3.
* Sun Apr 11 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.1.2-1
- Update to 4.1.2
* Mon Mar 22 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.1.1-1
- Update to 4.1.1.
* Wed Feb 17 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.1.0-1
- Update to 4.1.0.
* Tue Jan 26 2021 Fedora Release Engineering <releng@fedoraproject.org> - 4.0.7-2
- Rebuilt for https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
* Fri Jan 01 2021 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0.7-1
- Update to 4.0.7.
* Sat Nov 14 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0.6-1
- Update to 4.0.6.
* Sun Nov 01 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0.5-1
- Update to 4.0.5.
* Thu Oct 08 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0.2-1
- Update to 4.0.3.
* Mon Oct 05 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0.2-1
- Update to 4.0.2.
- Make CMake build work also on released branches.
* Sat Oct 03 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0.1-1
- Update to 4.0.1.
* Sun Sep 27 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0.0-1
- Update to 4.0.0.
* Wed Aug 26 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.1.1-1
- Update to 3.1.1.
* Thu Aug 13 2020 Iñaki Úcar <iucar@fedoraproject.org> - 3.0.20-6
- https://fedoraproject.org/wiki/Changes/FlexiBLAS_as_BLAS/LAPACK_manager
* Wed Aug 05 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.20-5
- Adapt to new CMake macros.
* Sat Aug 01 2020 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.20-4
- Second attempt - Rebuilt for
https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
* Tue Jul 28 2020 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.20-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_33_Mass_Rebuild
* Sat May 23 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.20-2
- Add missing conflicts: qcint-devel to libcint-devel.
* Thu May 14 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.20-1
- Update to 3.0.20, fixing a bug in magnetizabilities.
* Sun Feb 02 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.19-6
- Use OpenBLAS instead of ATLAS.
* Wed Jan 29 2020 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.19-5
- Rebuilt for https://fedoraproject.org/wiki/Fedora_32_Mass_Rebuild
* Mon Jan 20 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.19-4
- Include documentation.
* Sat Jan 18 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.19-3
- Use %%make_build and %%make_install, remove %%ldconfig_scriptlets.
* Sat Jan 18 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.19-2
- Fix typo in buildrequirements; python2 instead of python3.
* Tue Jan 14 2020 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.19-1
- Update to 3.0.19.
* Thu Jul 25 2019 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.4-6
- Rebuilt for https://fedoraproject.org/wiki/Fedora_31_Mass_Rebuild
* Fri Feb 01 2019 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.4-5
- Rebuilt for https://fedoraproject.org/wiki/Fedora_30_Mass_Rebuild
* Fri Jul 13 2018 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.4-4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
* Wed Feb 07 2018 Fedora Release Engineering <releng@fedoraproject.org> - 3.0.4-3
- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
* Mon Oct 09 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.4-2
- Disable build on ppc64.
* Mon Oct 09 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.4-1
- Update to 3.0.4.
* Thu Oct 05 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.3-1
- Update to 3.0.3.
* Wed Oct 04 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.2-1
- Update to 3.0.2.
* Wed Sep 27 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.1-1
- Update to 3.0.1.
* Tue Sep 26 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 3.0.0-1
- Update to libcint version 3, based on patch sent by Qiming Sun.
- Enabled F12 integrals.
* Thu Aug 03 2017 Fedora Release Engineering <releng@fedoraproject.org> - 2.8.7-6
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
* Wed Jul 26 2017 Fedora Release Engineering <releng@fedoraproject.org> - 2.8.7-5
- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
* Fri Feb 10 2017 Fedora Release Engineering <releng@fedoraproject.org> - 2.8.7-4
- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild
* Mon Sep 19 2016 Matt Chan <talcite@gmail.com> - 2.8.7-3
- Disable aarch64 builds because of missing dependency
* Mon Sep 19 2016 Matt Chan <talcite@gmail.com> - 2.8.7
- Disable ppc64(LE) builds because of missing dependency
* Tue Jul 19 2016 Matt Chan <talcite@gmail.com> - 2.8.6
- Initial build