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No commits in common. "rawhide" and "f41" have entirely different histories.
3 changed files with 51 additions and 59 deletions
3
.gitignore
vendored
3
.gitignore
vendored
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@ -8,6 +8,3 @@
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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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2
sources
2
sources
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@ -1 +1 @@
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SHA512 (votca-2026.tar.gz) = 2c4c924dbb0072aa885ec64062a26c607cea2f99f6aeb58c048b347c7b6a55f6d674cb7baec7c687e8d79949255f736ffae72630a03f24dcd3c323ab3cb154d4
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SHA512 (votca-2024.2.tar.gz) = 39266ac0a106248df36f5d36ea4a0443e72051ea109a48c483640f81a8903da69f551c986899dfdcc305c27c46afb235651cd7df42af2f573888b756bde45f95
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105
votca.spec
105
votca.spec
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@ -1,23 +1,28 @@
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Name: votca
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Version: 2026
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Version: 2024.2
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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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%global sover 2024
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Release: 2%{?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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ExcludeArch: %{ix86}
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%global with_xtp 1
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%global with_gmx 1
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# no gromacs package on s390x
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# same for espressomd
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%ifarch s390x
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%global with_gmx 0
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%endif
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BuildRequires: gcc-c++
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BuildRequires: fdupes
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BuildRequires: cmake
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BuildRequires: cmake3
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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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@ -25,6 +30,7 @@ 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: perl-generators
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BuildRequires: hdf5-devel
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BuildRequires: python3
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%if %{with_xtp}
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@ -35,12 +41,26 @@ BuildRequires: libecpint-devel
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BuildRequires: libint2-devel
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%endif
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# mpi packages only used for testing
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%if %{with_gmx}
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BuildRequires: gromacs-openmpi
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# only needed to run gromacs
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BuildRequires: openmpi-devel
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BuildRequires: python3-espresso-openmpi
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%else
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%global _openmpi_load %{nil}
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%global _openmpi_unload %{nil}
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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: lammps
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BuildRequires: python3-cma
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BuildRequires: python3-pytest
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BuildRequires: gnuplot
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BuildRequires: psmisc
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Requires: %{name}-common = %{version}-%{release}
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Requires: %{name}-libs%{?_isa} = %{version}-%{release}
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@ -82,7 +102,6 @@ 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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@ -114,6 +133,14 @@ Provides: votca-csg-common = %version-%release
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This package contains architecture independent data files for the VOTCA
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package.
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%package csg-tutorials
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Summary: Architecture independent csg tutorial files for VOTCA
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BuildArch: noarch
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Requires: %{name} = %{version}-%{release}
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%description csg-tutorials
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%{votca_desc}
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This package contains architecture independent csg tutorial files
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for the VOTCA package.
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@ -159,21 +186,33 @@ 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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# we don't have an espressopp package in Fedora yet
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rm -rf csg-tutorials/spce/ibi_espressopp
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%build
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# load openmpi, so that cmake can find mdrun_openmpi for testing only
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%_openmpi_load
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# not a 100% sure why this is needed, but otherwise espressomd cannot be found
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export PYTHONPATH="${MPI_PYTHON3_SITEARCH}${PYTHONPATH:+:}${PYTHONPATH}"
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%{cmake} -DCMAKE_BUILD_TYPE=Release -DINSTALL_RC_FILES=OFF -DENABLE_TESTING=ON -DBUILD_CSGAPPS=ON \
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-DBUILD_XTP=%{with_xtp} \
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-DENABLE_REGRESSION_TESTING=ON -DHDF5_C_COMPILER_EXECUTABLE=/usr/bin/h5cc -DINJECT_MARCH_NATIVE=OFF
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%cmake_build
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%_openmpi_unload
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%install
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%cmake_install
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# Install bash completion file
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%__install -D -m0644 %{__cmake_builddir}/csg/src/tools//csg-completion.bash %{buildroot}%{_datadir}/bash-completion/completions/votca
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%__install -D -m0644 %{__cmake_builddir}/csg/scripts/csg-completion.bash %{buildroot}%{_datadir}/bash-completion/completions/votca
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%fdupes %{buildroot}%{_prefix}
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%check
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%_openmpi_load
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export PYTHONPATH="${MPI_PYTHON3_SITEARCH}${PYTHONPATH:+:}${PYTHONPATH}"
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%ctest
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%_openmpi_unload
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%files
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%{_bindir}/{votca,csg,xtp}_*
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@ -187,6 +226,9 @@ This package contains bash completion support for the VOTCA package.
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%exclude %{_datadir}/votca/*-tutorials/
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%exclude %{_datadir}/votca/xtp/
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%files csg-tutorials
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%{_datadir}/votca/csg-tutorials/
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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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@ -209,53 +251,6 @@ This package contains bash completion support for the VOTCA package.
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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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