Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild

Drop s390x and some clean up
Fixes: rhbz#2445810

.gitignore

@@ -0,0 +1,13 @@
+/votca-*.src.rpm
+/votca-2022-rc.2.tar.gz
+/votca-2022.tar.gz
+/votca-2022.1.tar.gz
+/votca-2023-rc.1.tar.gz
+/votca-2023-rc.2.tar.gz
+/votca-2023.tar.gz
+/votca-2024.tar.gz
+/votca-2024.1.tar.gz
+/votca-2024.2.tar.gz
+/votca-2025.tar.gz
+/votca-2025.1.tar.gz
+/votca-2026.tar.gz

README.md

@@ -1,3 +1,3 @@
 # votca
 
-The votca package
+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)

sources

@@ -0,0 +1 @@
+SHA512 (votca-2026.tar.gz) = 2c4c924dbb0072aa885ec64062a26c607cea2f99f6aeb58c048b347c7b6a55f6d674cb7baec7c687e8d79949255f736ffae72630a03f24dcd3c323ab3cb154d4

votca.spec

@@ -0,0 +1,345 @@
+Name:           votca
+Version:        2026
+%global         uversion %{version}
+%global         sover 2026
+Release:        3%{?dist}
+Summary:        Versatile Object-oriented Toolkit for Coarse-graining Applications
+License:        Apache-2.0
+URL:            http://www.votca.org
+Source0:        https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz
+
+# https://fedoraproject.org/wiki/Changes/EncourageI686LeafRemoval
+# no gromacs package on s390x
+ExcludeArch: %{ix86} s390x
+
+%global with_xtp 1
+%global with_gmx 1
+
+BuildRequires:  gcc-c++
+BuildRequires:  fdupes
+BuildRequires:  cmake
+BuildRequires:  expat-devel
+BuildRequires:  fftw-devel
+BuildRequires:  eigen3-devel
+BuildRequires:  boost-devel
+%if %{with_gmx}
+BuildRequires:  gromacs-devel
+%endif
+BuildRequires:  hdf5-devel
+BuildRequires:  python3
+%if %{with_xtp}
+BuildRequires:  python3-lxml
+BuildRequires:  python3-h5py
+BuildRequires:  libxc-devel
+BuildRequires:  libecpint-devel
+BuildRequires:  libint2-devel
+%endif
+
+#used for testing only
+%if %{with_gmx}
+BuildRequires:  gromacs
+%endif
+BuildRequires:  python3-cma
+BuildRequires:  python3-pytest
+
+Requires:   %{name}-common = %{version}-%{release}
+Requires:   %{name}-libs%{?_isa} = %{version}-%{release}
+%if %{with_xtp}
+Requires:   %{name}-common-xtp = %{version}-%{release}
+%endif
+Obsoletes:      votca-tools <= 2022~rc1
+Provides:       votca-tools = %version-%release
+Obsoletes:      votca-csg <= 2022~rc1
+Provides:       votca-csg = %version-%release
+Obsoletes:      votca-xtp <= 2022~rc1
+Provides:       votca-xtp = %version-%release
+
+%global votca_desc \
+VOTCA is a software 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 (and exciton) transport \
+in disordered semiconductors.
+
+%description
+%{votca_desc}
+
+%package devel
+Summary:        Development headers and libraries for votca
+Requires:       pkgconfig
+Requires:       %{name}%{?_isa} = %{version}-%{release}
+Requires:       %{name}-libs%{?_isa} = %{version}-%{release}
+# votca header include these headers
+Requires:       boost-devel
+Requires:       expat-devel
+Requires:       fftw3-devel
+Requires:       libxc-devel
+Requires:       libint2-devel
+Requires:       libecpint-devel
+Requires:       hdf5-devel
+Obsoletes:      votca-csg-devel <= 2022~rc1
+Provides:       votca-csg-devel = %version-%release
+Obsoletes:      votca-tools-devel <= 2022~rc1
+Provides:       votca-tools-devel = %version-%release
+Obsoletes:      votca-xtp-devel <= 2022~rc1
+Provides:       votca-xtp-devel = %version-%release
+Obsoletes:      votca-csg-tutorials <= 2025.1
+
+%description devel
+%{votca_desc}
+
+This package contains development headers and libraries for the VOTCA
+package.
+
+%package libs
+Summary:    Libraries for VOTCA coarse-graining engine
+Obsoletes:  votca-csg-libs <= 2022~rc1
+Provides:   votca-csg-libs = %version-%release
+Obsoletes:  votca-xtp-libs <= 2022~rc1
+Provides:   votca-xtp-libs = %version-%release
+
+%description libs
+%{votca_desc}
+
+This package contains libraries for the VOTCA package.
+
+%package common
+Summary:    Architecture independent data files for VOTCA
+BuildArch:  noarch
+Obsoletes:  votca-csg-common <= 2022~rc1
+Provides:   votca-csg-common = %version-%release
+
+%description common
+%{votca_desc}
+
+This package contains architecture independent data files for the VOTCA
+package.
+
+This package contains architecture independent csg tutorial files
+for the VOTCA package.
+
+# split off as some arch do not have xtp parts
+%if %{with_xtp}
+%package xtp-tutorials
+Summary:    Architecture independent xtp tutorial files for VOTCA
+BuildArch:  noarch
+Requires:   %{name} = %{version}-%{release}
+
+%description xtp-tutorials
+%{votca_desc}
+
+This package contains architecture independent xtp tutorial files
+for the VOTCA package.
+
+%package common-xtp
+Summary:    Architecture independent data files for xtp parts of VOTCA
+BuildArch:  noarch
+Obsoletes:  votca-xtp-common <= 2022~rc1
+Provides:   votca-xtp-common = %version-%release
+
+%description common-xtp
+%{votca_desc}
+
+This package contains architecture independent data files for the xtp
+parts of the VOTCA package.
+%endif
+
+%package bash
+Summary:    Bash completion for VOTCA
+Requires:   %{name} = %{version}-%{release}
+Requires:   bash-completion
+BuildArch:  noarch
+Obsoletes:  votca-csg-bash <= 2022~rc1
+Provides:   votca-csg-bash = %version-%release
+
+%description bash
+%{votca_desc}
+
+This package contains bash completion support for the VOTCA package.
+
+%prep
+%autosetup -p1 -n %{name}-%{uversion}
+
+%build
+%{cmake} -DCMAKE_BUILD_TYPE=Release -DINSTALL_RC_FILES=OFF -DENABLE_TESTING=ON -DBUILD_CSGAPPS=ON \
+ -DBUILD_XTP=%{with_xtp} \
+  -DENABLE_REGRESSION_TESTING=ON -DHDF5_C_COMPILER_EXECUTABLE=/usr/bin/h5cc -DINJECT_MARCH_NATIVE=OFF
+%cmake_build
+
+%install
+%cmake_install
+# Install bash completion file
+%__install -D -m0644 %{__cmake_builddir}/csg/src/tools//csg-completion.bash %{buildroot}%{_datadir}/bash-completion/completions/votca
+
+%fdupes %{buildroot}%{_prefix}
+
+%check
+%ctest
+
+%files
+%{_bindir}/{votca,csg,xtp}_*
+%{_mandir}/man1/{votca,csg,xtp}_*.1*
+%{_mandir}/man7/votca-*.7*
+
+%files common
+%doc CHANGELOG.rst NOTICE.rst README.rst
+%license LICENSE
+%{_datadir}/votca/
+%exclude %{_datadir}/votca/*-tutorials/
+%exclude %{_datadir}/votca/xtp/
+
+%if %{with_xtp}
+%files xtp-tutorials
+%{_datadir}/votca/xtp-tutorials/
+
+%files common-xtp
+%license LICENSE
+%{_datadir}/votca/xtp/
+%endif
+
+%files libs
+%license LICENSE
+%{_libdir}/libvotca_*.so.%{sover}
+
+%files devel
+%{_includedir}/votca/
+%{_libdir}/libvotca_*.so
+%{_libdir}/cmake/VOTCA_*
+
+%files bash
+%{_datadir}/bash-completion/completions/votca
+
+%changelog
+* Fri Jul 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 2026-3
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild
+
+* Fri Apr 17 2026 Orion Poplawski <orion@nwra.com> - 2026-2
+- Rebuild for hdf5 2.1
+
+* Mon Mar 09 2026 Christoph Junghans <junghans@votca.org> - 2026-1
+- Version bump to v2026
+- Drop s390x and some clean up
+- Fixes: rhbz#2445810
+
+* Tue Feb 24 2026 Orion Poplawski <orion@nwra.com> - 2025.1-6
+- BR cmake instead of cmake3
+
+* Sat Jan 31 2026 Christoph Junghans <junghans@votca.org> - 2025.1-5
+- Rebuild for gromacs-2026
+- Fixes: rhbz#2432566
+
+* Sun Jan 18 2026 Christoph Junghans <junghans@votca.org> - 2025.1-4
+- Fix build with boost-1.90
+- Fixes: rhbz#2429731
+
+* Sat Jan 17 2026 Fedora Release Engineering <releng@fedoraproject.org> - 2025.1-3
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild
+
+* Sun Nov 02 2025 Christoph Junghans <junghans@votca.org> - 2025.1-2
+- Add support for eigen3 v5
+
+* Fri Oct 03 2025 Christoph Junghans <junghans@votca.org> - 2025.1-1
+- Version bump to v2025.1
+- Fixes: rhbz#2401325
+
+* Thu Aug 14 2025 Christoph Junghans <junghans@votca.org> - 2025-3
+- Rebuilt for gromacs-2025
+
+* Fri Jul 25 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2025-2
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild
+
+* Fri Mar 28 2025 Christoph Junghans <junghans@votca.org> - 2025-1
+- Version bump to v2025 (bug #2355797)
+
+* Sun Jan 19 2025 Fedora Release Engineering <releng@fedoraproject.org> - 2024.2-4
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild
+
+* Fri Oct 25 2024 Orion Poplawski <orion@nwra.com> - 2024.2-3
+- Rebuild for hdf5 1.14.5
+
+* Sat Oct 12 2024 Susi Lehtola <jussilehtola@fedoraproject.org> - 2024.2-2
+- Rebuild against libxc 7.0.0 in rawhide.
+
+* Sun Sep 29 2024 Christoph Junghans <junghans@votca.org> - 2024.2-1
+- Version bump to v2024.2 (bug #2315578)
+
+* Wed Jul 24 2024 Miroslav Suchý <msuchy@redhat.com> - 2024.1-2
+- convert license to SPDX
+
+* Sat Jul 20 2024 Christoph Junghans <junghans@votca.org> - 2024.1-1
+- Version bump to v2024.1 (bug #2298540)
+
+* Sat Jul 20 2024 Fedora Release Engineering <releng@fedoraproject.org> - 2024-3
+- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild
+
+* Thu Feb 01 2024 Christoph Junghans <junghans@votca.org> - 2024-2
+- Rebuilt to gromacs-2024
+
+* Wed Jan 24 2024 Christoph Junghans <junghans@votca.org> - 2024-1
+- Version bump to v2024 (bug#2260025)
+
+* Thu Jan 18 2024 Jonathan Wakely <jwakely@redhat.com> - 2023-2
+- Rebuilt for Boost 1.83
+
+* Thu Nov 16 2023 Christoph Junghans <junghans@votca.org> - 2023-1
+- Version bump to v2023
+
+* Sun Nov 12 2023 Christoph Junghans <junghans@votca.org> - 2023~rc2-2
+- Rebuild for gromacs-2023
+
+* Wed Jul 26 2023 Christoph Junghans <junghans@votca.org> - 2023~rc2-1
+- Version bump to v2023-rc.2
+
+* 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)
+