Compare commits
No commits in common. "rawhide" and "epel9" have entirely different histories.
4 changed files with 1 additions and 360 deletions
13
.gitignore
vendored
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.gitignore
vendored
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/votca-*.src.rpm
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/votca-2022-rc.2.tar.gz
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/votca-2022.tar.gz
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/votca-2022.1.tar.gz
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/votca-2023-rc.1.tar.gz
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/votca-2023-rc.2.tar.gz
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/votca-2023.tar.gz
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/votca-2024.tar.gz
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/votca-2024.1.tar.gz
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/votca-2024.2.tar.gz
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/votca-2025.tar.gz
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/votca-2025.1.tar.gz
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/votca-2026.tar.gz
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@ -1,3 +1,3 @@
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# votca
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Versatile Object-oriented Toolkit for Coarse-graining Applications is a Coarse-grained modeling package, which focuses on the analysis of molecular dynamics data, the development of systematic coarse-graining techniques as well as methods used for simulating microscopic charge transport in disordered semiconductors. [Wikipedia](https://en.wikipedia.org/wiki/VOTCA)
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The votca package
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sources
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sources
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@ -1 +0,0 @@
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SHA512 (votca-2026.tar.gz) = 2c4c924dbb0072aa885ec64062a26c607cea2f99f6aeb58c048b347c7b6a55f6d674cb7baec7c687e8d79949255f736ffae72630a03f24dcd3c323ab3cb154d4
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345
votca.spec
345
votca.spec
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@ -1,345 +0,0 @@
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Name: votca
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Version: 2026
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%global uversion %{version}
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%global sover 2026
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Release: 3%{?dist}
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Summary: Versatile Object-oriented Toolkit for Coarse-graining Applications
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License: Apache-2.0
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URL: http://www.votca.org
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Source0: https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz
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# https://fedoraproject.org/wiki/Changes/EncourageI686LeafRemoval
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# no gromacs package on s390x
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ExcludeArch: %{ix86} s390x
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%global with_xtp 1
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%global with_gmx 1
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BuildRequires: gcc-c++
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BuildRequires: fdupes
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BuildRequires: cmake
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BuildRequires: expat-devel
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BuildRequires: fftw-devel
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BuildRequires: eigen3-devel
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BuildRequires: boost-devel
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%if %{with_gmx}
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BuildRequires: gromacs-devel
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%endif
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BuildRequires: hdf5-devel
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BuildRequires: python3
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%if %{with_xtp}
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BuildRequires: python3-lxml
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BuildRequires: python3-h5py
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BuildRequires: libxc-devel
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BuildRequires: libecpint-devel
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BuildRequires: libint2-devel
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%endif
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#used for testing only
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%if %{with_gmx}
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BuildRequires: gromacs
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%endif
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BuildRequires: python3-cma
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BuildRequires: python3-pytest
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Requires: %{name}-common = %{version}-%{release}
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Requires: %{name}-libs%{?_isa} = %{version}-%{release}
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%if %{with_xtp}
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Requires: %{name}-common-xtp = %{version}-%{release}
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%endif
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Obsoletes: votca-tools <= 2022~rc1
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Provides: votca-tools = %version-%release
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Obsoletes: votca-csg <= 2022~rc1
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Provides: votca-csg = %version-%release
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Obsoletes: votca-xtp <= 2022~rc1
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Provides: votca-xtp = %version-%release
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%global votca_desc \
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VOTCA is a software package which focuses on the analysis of molecular \
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dynamics data, the development of systematic coarse-graining techniques as \
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well as methods used for simulating microscopic charge (and exciton) transport \
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in disordered semiconductors.
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%description
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%{votca_desc}
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%package devel
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Summary: Development headers and libraries for votca
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Requires: pkgconfig
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Requires: %{name}%{?_isa} = %{version}-%{release}
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Requires: %{name}-libs%{?_isa} = %{version}-%{release}
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# votca header include these headers
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Requires: boost-devel
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Requires: expat-devel
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Requires: fftw3-devel
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Requires: libxc-devel
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Requires: libint2-devel
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Requires: libecpint-devel
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Requires: hdf5-devel
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Obsoletes: votca-csg-devel <= 2022~rc1
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Provides: votca-csg-devel = %version-%release
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Obsoletes: votca-tools-devel <= 2022~rc1
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Provides: votca-tools-devel = %version-%release
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Obsoletes: votca-xtp-devel <= 2022~rc1
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Provides: votca-xtp-devel = %version-%release
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Obsoletes: votca-csg-tutorials <= 2025.1
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%description devel
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%{votca_desc}
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This package contains development headers and libraries for the VOTCA
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package.
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%package libs
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Summary: Libraries for VOTCA coarse-graining engine
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Obsoletes: votca-csg-libs <= 2022~rc1
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Provides: votca-csg-libs = %version-%release
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Obsoletes: votca-xtp-libs <= 2022~rc1
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Provides: votca-xtp-libs = %version-%release
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%description libs
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%{votca_desc}
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This package contains libraries for the VOTCA package.
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%package common
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Summary: Architecture independent data files for VOTCA
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BuildArch: noarch
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Obsoletes: votca-csg-common <= 2022~rc1
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Provides: votca-csg-common = %version-%release
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%description common
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%{votca_desc}
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This package contains architecture independent data files for the VOTCA
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package.
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This package contains architecture independent csg tutorial files
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for the VOTCA package.
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# split off as some arch do not have xtp parts
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%if %{with_xtp}
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%package xtp-tutorials
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Summary: Architecture independent xtp tutorial files for VOTCA
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BuildArch: noarch
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Requires: %{name} = %{version}-%{release}
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%description xtp-tutorials
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%{votca_desc}
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This package contains architecture independent xtp tutorial files
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for the VOTCA package.
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%package common-xtp
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Summary: Architecture independent data files for xtp parts of VOTCA
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BuildArch: noarch
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Obsoletes: votca-xtp-common <= 2022~rc1
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Provides: votca-xtp-common = %version-%release
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%description common-xtp
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%{votca_desc}
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This package contains architecture independent data files for the xtp
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parts of the VOTCA package.
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%endif
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%package bash
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Summary: Bash completion for VOTCA
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Requires: %{name} = %{version}-%{release}
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Requires: bash-completion
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BuildArch: noarch
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Obsoletes: votca-csg-bash <= 2022~rc1
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Provides: votca-csg-bash = %version-%release
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%description bash
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%{votca_desc}
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This package contains bash completion support for the VOTCA package.
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%prep
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%autosetup -p1 -n %{name}-%{uversion}
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%build
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%{cmake} -DCMAKE_BUILD_TYPE=Release -DINSTALL_RC_FILES=OFF -DENABLE_TESTING=ON -DBUILD_CSGAPPS=ON \
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-DBUILD_XTP=%{with_xtp} \
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-DENABLE_REGRESSION_TESTING=ON -DHDF5_C_COMPILER_EXECUTABLE=/usr/bin/h5cc -DINJECT_MARCH_NATIVE=OFF
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%cmake_build
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%install
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%cmake_install
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# Install bash completion file
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%__install -D -m0644 %{__cmake_builddir}/csg/src/tools//csg-completion.bash %{buildroot}%{_datadir}/bash-completion/completions/votca
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%fdupes %{buildroot}%{_prefix}
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%check
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%ctest
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%files
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%{_bindir}/{votca,csg,xtp}_*
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%{_mandir}/man1/{votca,csg,xtp}_*.1*
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%{_mandir}/man7/votca-*.7*
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%files common
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%doc CHANGELOG.rst NOTICE.rst README.rst
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%license LICENSE
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%{_datadir}/votca/
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%exclude %{_datadir}/votca/*-tutorials/
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%exclude %{_datadir}/votca/xtp/
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%if %{with_xtp}
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%files xtp-tutorials
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%{_datadir}/votca/xtp-tutorials/
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%files common-xtp
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%license LICENSE
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%{_datadir}/votca/xtp/
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%endif
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%files libs
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%license LICENSE
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%{_libdir}/libvotca_*.so.%{sover}
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%files devel
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%{_includedir}/votca/
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%{_libdir}/libvotca_*.so
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%{_libdir}/cmake/VOTCA_*
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%files bash
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%{_datadir}/bash-completion/completions/votca
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%changelog
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* Fri Jul 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 2026-3
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild
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* Fri Apr 17 2026 Orion Poplawski <orion@nwra.com> - 2026-2
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- Rebuild for hdf5 2.1
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* Mon Mar 09 2026 Christoph Junghans <junghans@votca.org> - 2026-1
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- Version bump to v2026
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- Drop s390x and some clean up
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- Fixes: rhbz#2445810
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* Tue Feb 24 2026 Orion Poplawski <orion@nwra.com> - 2025.1-6
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- BR cmake instead of cmake3
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* Sat Jan 31 2026 Christoph Junghans <junghans@votca.org> - 2025.1-5
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- Rebuild for gromacs-2026
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- Fixes: rhbz#2432566
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* Sun Jan 18 2026 Christoph Junghans <junghans@votca.org> - 2025.1-4
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- Fix build with boost-1.90
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- Fixes: rhbz#2429731
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* Sat Jan 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 2025.1-3
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild
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* Sun Nov 02 2025 Christoph Junghans <junghans@votca.org> - 2025.1-2
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- Add support for eigen3 v5
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* Fri Oct 03 2025 Christoph Junghans <junghans@votca.org> - 2025.1-1
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- Version bump to v2025.1
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- Fixes: rhbz#2401325
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* Thu Aug 14 2025 Christoph Junghans <junghans@votca.org> - 2025-3
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- Rebuilt for gromacs-2025
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* Fri Jul 25 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2025-2
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild
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* Fri Mar 28 2025 Christoph Junghans <junghans@votca.org> - 2025-1
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- Version bump to v2025 (bug #2355797)
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* Sun Jan 19 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2024.2-4
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
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* Fri Oct 25 2024 Orion Poplawski <orion@nwra.com> - 2024.2-3
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- Rebuild for hdf5 1.14.5
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* Sat Oct 12 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 2024.2-2
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- Rebuild against libxc 7.0.0 in rawhide.
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* Sun Sep 29 2024 Christoph Junghans <junghans@votca.org> - 2024.2-1
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- Version bump to v2024.2 (bug #2315578)
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* Wed Jul 24 2024 Miroslav Suchý <msuchy@redhat.com> - 2024.1-2
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- convert license to SPDX
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* Sat Jul 20 2024 Christoph Junghans <junghans@votca.org> - 2024.1-1
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||||
- Version bump to v2024.1 (bug #2298540)
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* Sat Jul 20 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2024-3
|
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- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
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||||
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* Thu Feb 01 2024 Christoph Junghans <junghans@votca.org> - 2024-2
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||||
- Rebuilt to gromacs-2024
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||||
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* Wed Jan 24 2024 Christoph Junghans <junghans@votca.org> - 2024-1
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||||
- Version bump to v2024 (bug#2260025)
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* Thu Jan 18 2024 Jonathan Wakely <jwakely@redhat.com> - 2023-2
|
||||
- Rebuilt for Boost 1.83
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||||
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* Thu Nov 16 2023 Christoph Junghans <junghans@votca.org> - 2023-1
|
||||
- Version bump to v2023
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||||
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* Sun Nov 12 2023 Christoph Junghans <junghans@votca.org> - 2023~rc2-2
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||||
- Rebuild for gromacs-2023
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||||
|
||||
* Wed Jul 26 2023 Christoph Junghans <junghans@votca.org> - 2023~rc2-1
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||||
- Version bump to v2023-rc.2
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||||
|
||||
* Sat Jul 22 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2023~rc1-3
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild
|
||||
|
||||
* Mon Feb 20 2023 Jonathan Wakely <jwakely@redhat.com> - 2023~rc1-2
|
||||
- Rebuilt for Boost 1.81
|
||||
|
||||
* Fri Feb 03 2023 Christoph Junghans <junghans@votca.org> - 2023-1
|
||||
- Version bump to v2023-rc.1 (bug #2166654)
|
||||
|
||||
* Sat Jan 21 2023 Fedora Release Engineering <releng@fedoraproject.org> - 2022.1-2
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild
|
||||
|
||||
* Wed Dec 21 2022 Christoph Junghans <junghans@votca.org> - 2022.1-1
|
||||
- Version bump to v2022.1
|
||||
|
||||
* Tue Nov 29 2022 Christoph Junghans <junghans@votca.org> - 2022-11
|
||||
- Rebuild for libxc again
|
||||
|
||||
* Thu Oct 27 2022 Mamoru TASAKA <mtasaka@fedoraproject.org> - 2022-10
|
||||
- Rebuild for new libxc
|
||||
|
||||
* Mon Oct 24 2022 Christoph Junghans <junghans@votca.org> - 2022-9
|
||||
- Rebuild for libxc-6.0.0
|
||||
|
||||
* Mon Aug 08 2022 Christoph Junghans <junghans@votca.org> - 2022-8
|
||||
- Fix build wtih espresso-4.2.0
|
||||
|
||||
* Sat Jul 23 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2022-7
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_37_Mass_Rebuild
|
||||
|
||||
* Wed May 04 2022 Thomas Rodgers <trodgers@redhat.com> - 2022-6
|
||||
- Rebuilt for Boost 1.78
|
||||
|
||||
* Wed Apr 27 2022 Christoph Junghans <junghans@votca.org> - 2022-5
|
||||
- Rebuild for gromacs-2022.1
|
||||
|
||||
* Sat Feb 05 2022 Christoph Junghans <junghans@votca.org> - 2022-4
|
||||
- Rebuild for gromacs-2021
|
||||
|
||||
* Tue Feb 01 2022 Christoph Junghans <junghans@votca.org> - 2022-3
|
||||
- Remove espressopp tutorial and hence py2 dep
|
||||
|
||||
* Sat Jan 22 2022 Fedora Release Engineering <releng@fedoraproject.org> - 2022-2
|
||||
- Rebuilt for https://fedoraproject.org/wiki/Fedora_36_Mass_Rebuild
|
||||
|
||||
* Sun Jan 16 2022 Christoph Junghans <junghans@votca.org> - 2022-1
|
||||
- Version bump to v2020 (bug #2041116)
|
||||
|
||||
* Wed Dec 29 2021 Christoph Junghans <junghans@votca.org> - 2022~rc2-2
|
||||
- Incorporated changes from package review (bug #2032487#c7)
|
||||
|
||||
* Thu Dec 23 2021 Christoph Junghans <junghans@votca.org> - 2022~rc2-1
|
||||
- initial import (bug #2032487)
|
||||
|
||||
Loading…
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Reference in a new issue