churchyard / rpms / psi4

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%global commit b167f473fadf6e6b75dcc505b33822fc46169f8e
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%global shortcommit %(c=%{commit}; echo ${c:0:7})
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# Run tests? ATLAS is not thread-safe so some fail as of 2017-05-16
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%bcond_with tests
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Name:           psi4
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Epoch:          1
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Version:        1.2.1
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Release:        3.%{shortcommit}%{?dist}
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Summary:        An ab initio quantum chemistry package
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Group:          Applications/Engineering
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License:        LGPLv3 and MIT
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URL:            http://www.psicode.org/
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#Source0:        https://github.com/psi4/psi4/archive/v%{version}/psi4-%{version}.tar.gz
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Source0:        https://github.com/psi4/psi4/archive/%{commit}/%{name}-%{shortcommit}.tar.gz
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# Use system packages
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Patch0:         psi4-b167f473-fedora.patch
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BuildRequires:  cmake
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BuildRequires:  bison-devel
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BuildRequires:  byacc
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BuildRequires:  flex
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BuildRequires:  gcc-c++
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BuildRequires:  gcc-gfortran
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BuildRequires:  perl-devel
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BuildRequires:  gsl-devel
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BuildRequires:  hdf5-devel
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BuildRequires:  zlib-devel
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BuildRequires:  openblas-devel
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BuildRequires:  CheMPS2-devel
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BuildRequires:  libint-devel >= 1.1.5-3
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BuildRequires:  libxc-devel
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BuildRequires:  pybind11-static
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BuildRequires:  gau2grid-devel
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BuildRequires:  libefp-devel
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BuildRequires:  python3-devel >= 2.7
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BuildRequires:  python3-numpy
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BuildRequires:  python3-sphinx >= 1.1
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BuildRequires:  python3-deepdiff
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# For the documentation
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BuildRequires:  tex(latex)
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BuildRequires:  tex-preview
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BuildRequires:  dvipng
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BuildRequires:  graphviz
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%if %{with tests}
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# Needed for running tests
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BuildRequires:  perl(Env)
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%endif
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Requires:  %{name}-data = %{epoch}:%{version}-%{release}
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Requires:  python3-numpy
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# Libint can break the api between releases
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Requires:  libint(api)%{?_isa} = %{_libint_apiversion}
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# Don't have documentation in the cmake version yet.. 
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Obsoletes: psi4-doc < 1:0.3-1
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%description
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PSI4 is an open-source suite of ab initio quantum chemistry programs
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designed for efficient, high-accuracy simulations of a variety of
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molecular properties. We can routinely perform computations with more
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than 2500 basis functions running serially or in parallel.
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%package data
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Summary:   Data files necessary for operation of PSI4
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Group:     Documentation
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BuildArch: noarch
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%description data
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This package contains necessary data files for PSI4, e.g., basis sets
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and the quadrature grids.
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%package devel
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Summary:   Static libraries and development headers for psi
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Group:     Development/Libraries
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Requires:  %{name}%{?_isa} = %{epoch}:%{version}-%{release}
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# For dir ownership
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Requires:  cmake
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%description devel
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This package contains static libraries and development headers for psi.
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%prep
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#setup -q
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%setup -q -n psi4-%{commit}
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%patch0 -p1 -b .fedora
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%build
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export F77=gfortran
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export FC=gfortran
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mkdir objdir-%{_target_platform}
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cd objdir-%{_target_platform}
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%cmake .. \
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       -DENABLE_OPENMP=ON -DENABLE_MPI=OFF -DENABLE_XHOST=OFF \
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       -DBLAS_LIBRARIES='-lopenblaso' -DLAPACK_LIBRARIES='-lopenblaso' -DENABLE_AUTO_LAPACK=OFF \
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       -DCMAKE_Fortran_COMPILER=gfortran -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ \
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       -DCUSTOM_C_FLAGS='%{optflags} -std=c11 -DNDEBUG' -DCUSTOM_CXX_FLAGS='%{optflags} -std=c++11 -DNDEBUG' \
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       -DCUSTOM_Fortran_FLAGS='-I%{_libdir}/gfortran/modules %{optflags} -DNDEBUG' \
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       -DCMAKE_BUILD_TYPE=Release -DCMAKE_INSTALL_LIBDIR="%{_lib}" \
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       -DENABLE_CheMPS2=ON -DENABLE_libefp=OFF
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#libefp turned off since it needs a separate Python wrapper
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# Build program
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make %{?_smp_mflags} VERBOSE=1
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%install
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make -C objdir-%{_target_platform} install DESTDIR=%{buildroot}
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# Get rid of spurious files
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rm -rf %{buildroot}%{_builddir}
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rm -rf %{buildroot}%{_datadir}/TargetHDF5/
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rm -rf %{buildroot}%{_datadir}/TargetLAPACK/
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rm -rf %{buildroot}%{_datadir}/TargetHDF5/
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rm -rf %{buildroot}%{_datadir}/cmake/TargetHDF5/
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rm -rf %{buildroot}%{_datadir}/cmake/TargetLAPACK/
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%if %{with tests}
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%check
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# Run quick tests
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cd objdir-%{_target_platform}/tests
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ctest -L quicktests
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# Run all tests
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#ctest
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%endif
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%files
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%license COPYING COPYING.LESSER
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%doc README.md
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%{_libdir}/psi4/
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%{_bindir}/psi4
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%files data
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%license COPYING COPYING.LESSER
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%{_datadir}/psi4/
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%files devel
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%license COPYING COPYING.LESSER
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%{_datadir}/cmake/psi4/
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%{_includedir}/psi4/
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%{_libdir}/psi4/
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%changelog
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* Sun Dec 09 2018 Miro Hrončok <mhroncok@redhat.com> - 1:1.2.1-3.b167f47
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- Require python3-numpy instead of python2-numpy
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* Wed Sep 26 2018 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.2.1-2.b167f473git
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- Update to git snapshot to make code run with -D_GLIBCXX_ASSERTIONS.
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* Sat Sep 22 2018 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.2.1-1
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- Update to 1.2.1.
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Marcel Plch 7e1f7c4
* Fri Aug 10 2018 Marcel Plch <mplch@redhat.com> - 1:1.1-8.add49b9git
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- Patch for pybind 2.2.3
Marcel Plch 7e1f7c4
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* Fri Jul 13 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.1-7.add49b9git
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_29_Mass_Rebuild
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* Tue Jun 19 2018 Miro Hrončok <mhroncok@redhat.com> - 1:1.1-6.add49b9git
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- Rebuilt for Python 3.7
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* Fri Feb 09 2018 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.1-5.add49b9git
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_28_Mass_Rebuild
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* Thu Aug 03 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.1-4.add49b9git
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Binutils_Mass_Rebuild
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* Thu Jul 27 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.1-3.add49b9git
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_27_Mass_Rebuild
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* Fri May 19 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.1-2.add49b95git
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- Epoch was missing from a requires.
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* Wed May 17 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.1-1.add49b95git
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- Update to version 1.1. License changes from GPLv2+ to LGPLv3.
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- Make sure binary is linked to right atlas library.
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* Mon May 15 2017 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 1:1.0-3.2118f2fgit
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_27_Mass_Rebuild
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* Thu Mar 02 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.0-2.2118f2f5git
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- Update to get patch that fixes build on rawhide.
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* Mon Feb 27 2017 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.0-1.926879e2git
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- Update to newest git snapshot.
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* Sat Feb 11 2017 Fedora Release Engineering <releng@fedoraproject.org> - 1:1.0-0.3.rc.15fc63cgit
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild
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* Fri Jan 27 2017 Jonathan Wakely <jwakely@redhat.com> - 1:1.0-0.2.rc.15fc63cgit
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- Rebuilt for Boost 1.63
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* Thu Jun 02 2016 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:1.0-0.1.rc.15fc64cgit
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- Update to 1.0 release candidate.
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* Tue May 17 2016 Jonathan Wakely <jwakely@redhat.com> - 1:0.3-7.1881450git
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- Rebuilt for linker errors in boost (#1331983)
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* Thu Feb 04 2016 Fedora Release Engineering <releng@fedoraproject.org> - 1:0.3-6.1881450git
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild
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* Fri Jan 15 2016 Jonathan Wakely <jwakely@redhat.com> - 1:0.3-5.1881450git
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- Rebuilt for Boost 1.60
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* Wed Sep 09 2015 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:0.3-4.1881450fgit
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- Use narrowing patch from upstream instead of -Wno-narrowing.
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* Tue Sep 08 2015 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:0.3-3.1881450fgit
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- Add epoch to explicit requires.
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* Tue Sep 08 2015 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:0.3-2.1881450fgit
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- Patch to fix broken linkage.
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* Sun Sep 06 2015 Susi Lehtola <jussilehtola@fedoraproject.org> - 1:0.3-1.1881450fgit
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- Update to newest release, switched to using github release tags.
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* Wed Jul 29 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0-0.21.c7deee9git.1
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- Rebuilt for https://fedoraproject.org/wiki/Changes/F23Boost159
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* Wed Jul 22 2015 David Tardon <dtardon@redhat.com> - 4.0-0.20.c7deee9git.1
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- rebuild for Boost 1.58
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* Thu Jun 18 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0-0.19.c7deee9git.1
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild
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* Sat May 02 2015 Kalev Lember <kalevlember@gmail.com> - 4.0-0.18.c7deee9git.1
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- Rebuilt for GCC 5 C++11 ABI change
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Petr Machata 38652ce
* Tue Jan 27 2015 Petr Machata <pmachata@redhat.com> - 4.0-0.17.c7deee9git.1
Petr Machata 38652ce
- Rebuild for boost 1.57.0
Petr Machata 38652ce
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* Thu Sep 11 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.16.c7deee99.1
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- Forgot to tag buildroot override in previous build.
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* Wed Sep 10 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.16.c7deee99
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- Update to newest snapshot.
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- Requires libint(api).
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* Sun Aug 17 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0-0.15.0c7ea92git.1
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
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* Wed Jul 02 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.14.0c7ea92git.1
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- Rebuild due to rebuilt libint.
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* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 4.0-0.14.0c7ea92git
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild
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Petr Machata 2344c06
* Fri May 23 2014 Petr Machata <pmachata@redhat.com> - 4.0-0.13.0c7ea92git
Petr Machata 2344c06
- Rebuild for boost 1.55.0
Petr Machata 2344c06
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* Tue May 13 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.12.0c7ea928git
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- Add BR: perl(Env) for tests.
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* Tue May 13 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.11.0c7ea928git
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- Update to newest git snapshot.
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- Remove BR: ruby-devel.
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* Mon Mar 10 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.10.b5
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- Rebuild against updated libint.
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* Sat Jan 04 2014 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.9.b5
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- Drop %%?_isa from virtual provide of -static package (BZ #951582).
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* Fri Dec 27 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.8.b5
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- Versioned libint build dependency.
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* Tue Dec 24 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.7.b5
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- Added LICENSE and COPYING to -data as well.
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- Versioned libint dependency.
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* Sat Dec 21 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.6.b5
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- Get rid of bundled madness.
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* Thu Dec 19 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.5.b5
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- Added BR and R on numpy.
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- Use ATLAS after all.
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* Fri Aug 16 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.4.b5
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- Use openblas on supported architectures.
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- Update to beta5.
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* Thu May 02 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.3.b4
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- Added BR on graphviz and enabled dot in configure for documentation.
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* Tue Apr 30 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.2.b4
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- Review fixes.
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* Thu Apr 11 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 4.0-0.1.b4
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- First release.