%if 0%{?fedora} >= 33
%global blaslib flexiblas
%global blasvar %{nil}
%else
%global blaslib openblas
%global blasvar o
%endif
Name: libcint
Version: 4.0.2
Release: 1%{?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
# qcint is a drop-in replacement of the same library with architecture dependent optimizations
Conflicts: qcint
BuildRequires: gcc-gfortran
BuildRequires: %{blaslib}-devel
BuildRequires: cmake
BuildRequires: python3-devel
BuildRequires: python3-numpy
# For documentation
BuildRequires: pandoc
BuildRequires: tex(latex)
# 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
%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 -DBLAS_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so -B %{_vpath_builddir}
%cmake_build -C %{_vpath_builddir}
# Build documentation
cd doc
bash compile.sh
%install
%cmake_install -C %{_vpath_builddir}
%check
make -C %{_vpath_builddir} test ARGS=-V
%files
%doc README ChangeLog
%license LICENSE
%{_libdir}/libcint.so.*
%files devel
%doc doc/program_ref.pdf
%{_includedir}/cint.h
%{_includedir}/cint_funcs.h
%{_libdir}/libcint.so
%changelog
* 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