diff --git a/.gitignore b/.gitignore index 5e2642d..1d7c121 100644 --- a/.gitignore +++ b/.gitignore @@ -3,3 +3,11 @@ /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 diff --git a/1039.patch b/1039.patch deleted file mode 100644 index 420d4fd..0000000 --- a/1039.patch +++ /dev/null @@ -1,23 +0,0 @@ -From 7bff1111840d261ed7ae4985150ef8c36ed3ea58 Mon Sep 17 00:00:00 2001 -From: Christoph Junghans -Date: Fri, 3 Feb 2023 19:57:27 -0700 -Subject: [PATCH] increase tolerance for diabatization test - ---- - CHANGELOG.rst | 2 ++ - xtp/src/tests/test_diabatization.cc | 2 +- - 2 files changed, 3 insertions(+), 1 deletion(-) - -diff --git a/xtp/src/tests/test_diabatization.cc b/xtp/src/tests/test_diabatization.cc -index d2ac16c10e..891d065b90 100644 ---- a/xtp/src/tests/test_diabatization.cc -+++ b/xtp/src/tests/test_diabatization.cc -@@ -237,7 +237,7 @@ BOOST_AUTO_TEST_CASE(FCD_coupling_test) { - - double J_ref = 0.00071879817182406039; - double J = coupling * votca::tools::conv::hrt2ev; -- BOOST_CHECK_CLOSE(J_ref, J, 1e-4); -+ BOOST_CHECK_CLOSE(J_ref, J, 1e-3); - - libint2::finalize(); - } diff --git a/sources b/sources index 933eb75..fc97924 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-2023-rc.1.tar.gz) = 68ceecb3a466262b23cdebadb9e0a4f6e36230d0bdf36538a89b258da1bf63f3a45aae537a6f65c5de15871aa3b827589f035a6bfd97a04612c8ca89a17520b1 +SHA512 (votca-2026.tar.gz) = 2c4c924dbb0072aa885ec64062a26c607cea2f99f6aeb58c048b347c7b6a55f6d674cb7baec7c687e8d79949255f736ffae72630a03f24dcd3c323ab3cb154d4 diff --git a/votca.spec b/votca.spec index 4d29e27..abad731 100644 --- a/votca.spec +++ b/votca.spec @@ -1,31 +1,23 @@ Name: votca -Version: 2023~rc1 -%global uversion 2023-rc.1 -%global sover 2023 -Release: 1%{?dist} +Version: 2026 +%global uversion %{version} +%global sover 2026 +Release: 3%{?dist} Summary: Versatile Object-oriented Toolkit for Coarse-graining Applications -License: ASL 2.0 +License: Apache-2.0 URL: http://www.votca.org Source0: https://github.com/votca/votca/archive/v%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz -Patch0: 1039.patch + +# https://fedoraproject.org/wiki/Changes/EncourageI686LeafRemoval +# no gromacs package on s390x +ExcludeArch: %{ix86} s390x %global with_xtp 1 -# libint2 used by xtp is broken on 32-bit archs -# https://github.com/evaleev/libint/issues/196 -# https://github.com/votca/xtp/issues/652 -%ifarch %ix86 %arm -%global with_xtp 0 -%endif - %global with_gmx 1 -# no gromacs package on 32-bit archs -%ifarch %ix86 %arm -%global with_gmx 0 -%endif BuildRequires: gcc-c++ BuildRequires: fdupes -BuildRequires: cmake3 +BuildRequires: cmake BuildRequires: expat-devel BuildRequires: fftw-devel BuildRequires: eigen3-devel @@ -33,7 +25,6 @@ BuildRequires: boost-devel %if %{with_gmx} BuildRequires: gromacs-devel %endif -BuildRequires: perl-generators BuildRequires: hdf5-devel BuildRequires: python3 %if %{with_xtp} @@ -44,25 +35,12 @@ BuildRequires: libecpint-devel BuildRequires: libint2-devel %endif -# mpi packages only used for testing -%if %{with_gmx} -BuildRequires: gromacs-openmpi -%endif -# not available on 32-bit archs -%ifnarch s390x i686 armv7hl -BuildRequires: python3-espresso-openmpi -%endif -BuildRequires: openmpi-devel - #used for testing only %if %{with_gmx} BuildRequires: gromacs %endif -BuildRequires: lammps BuildRequires: python3-cma BuildRequires: python3-pytest -BuildRequires: gnuplot -BuildRequires: psmisc Requires: %{name}-common = %{version}-%{release} Requires: %{name}-libs%{?_isa} = %{version}-%{release} @@ -104,6 +82,7 @@ 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} @@ -135,14 +114,6 @@ Provides: votca-csg-common = %version-%release This package contains architecture independent data files for the VOTCA package. -%package csg-tutorials -Summary: Architecture independent csg tutorial files for VOTCA -BuildArch: noarch -Requires: %{name} = %{version}-%{release} - -%description csg-tutorials -%{votca_desc} - This package contains architecture independent csg tutorial files for the VOTCA package. @@ -186,36 +157,23 @@ Provides: votca-csg-bash = %version-%release This package contains bash completion support for the VOTCA package. %prep -%setup -q -n %{name}-%{uversion} -%patch0 -p1 - -# we don't have an espressopp package in Fedora yet -rm -rf csg-tutorials/spce/ibi_espressopp +%autosetup -p1 -n %{name}-%{uversion} %build -# load openmpi, so that cmake can find mdrun_openmpi for testing only -%_openmpi_load -# not a 100% sure why this is needed, but otherwise espressomd cannot be found -export PYTHONPATH="${MPI_PYTHON3_SITEARCH}${PYTHONPATH:+:}${PYTHONPATH}" - %{cmake} -DCMAKE_BUILD_TYPE=Release -DINSTALL_RC_FILES=OFF -DENABLE_TESTING=ON -DBUILD_CSGAPPS=ON \ -DBUILD_XTP=%{with_xtp} \ -DENABLE_REGRESSION_TESTING=ON -DHDF5_C_COMPILER_EXECUTABLE=/usr/bin/h5cc -DINJECT_MARCH_NATIVE=OFF %cmake_build -%_openmpi_unload %install %cmake_install # Install bash completion file -%__install -D -m0644 %{__cmake_builddir}/csg/scripts/csg-completion.bash %{buildroot}%{_datadir}/bash-completion/completions/votca +%__install -D -m0644 %{__cmake_builddir}/csg/src/tools//csg-completion.bash %{buildroot}%{_datadir}/bash-completion/completions/votca %fdupes %{buildroot}%{_prefix} %check -%_openmpi_load -export PYTHONPATH="${MPI_PYTHON3_SITEARCH}${PYTHONPATH:+:}${PYTHONPATH}" %ctest -%_openmpi_unload %files %{_bindir}/{votca,csg,xtp}_* @@ -229,9 +187,6 @@ export PYTHONPATH="${MPI_PYTHON3_SITEARCH}${PYTHONPATH:+:}${PYTHONPATH}" %exclude %{_datadir}/votca/*-tutorials/ %exclude %{_datadir}/votca/xtp/ -%files csg-tutorials -%{_datadir}/votca/csg-tutorials/ - %if %{with_xtp} %files xtp-tutorials %{_datadir}/votca/xtp-tutorials/ @@ -254,6 +209,92 @@ export PYTHONPATH="${MPI_PYTHON3_SITEARCH}${PYTHONPATH:+:}${PYTHONPATH}" %{_datadir}/bash-completion/completions/votca %changelog +* Fri Jul 17 2026 Fedora Release Engineering - 2026-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_45_Mass_Rebuild + +* Fri Apr 17 2026 Orion Poplawski - 2026-2 +- Rebuild for hdf5 2.1 + +* Mon Mar 09 2026 Christoph Junghans - 2026-1 +- Version bump to v2026 +- Drop s390x and some clean up +- Fixes: rhbz#2445810 + +* Tue Feb 24 2026 Orion Poplawski - 2025.1-6 +- BR cmake instead of cmake3 + +* Sat Jan 31 2026 Christoph Junghans - 2025.1-5 +- Rebuild for gromacs-2026 +- Fixes: rhbz#2432566 + +* Sun Jan 18 2026 Christoph Junghans - 2025.1-4 +- Fix build with boost-1.90 +- Fixes: rhbz#2429731 + +* Sat Jan 17 2026 Fedora Release Engineering - 2025.1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_44_Mass_Rebuild + +* Sun Nov 02 2025 Christoph Junghans - 2025.1-2 +- Add support for eigen3 v5 + +* Fri Oct 03 2025 Christoph Junghans - 2025.1-1 +- Version bump to v2025.1 +- Fixes: rhbz#2401325 + +* Thu Aug 14 2025 Christoph Junghans - 2025-3 +- Rebuilt for gromacs-2025 + +* Fri Jul 25 2025 Fedora Release Engineering - 2025-2 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_43_Mass_Rebuild + +* Fri Mar 28 2025 Christoph Junghans - 2025-1 +- Version bump to v2025 (bug #2355797) + +* Sun Jan 19 2025 Fedora Release Engineering - 2024.2-4 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_42_Mass_Rebuild + +* Fri Oct 25 2024 Orion Poplawski - 2024.2-3 +- Rebuild for hdf5 1.14.5 + +* Sat Oct 12 2024 Susi Lehtola - 2024.2-2 +- Rebuild against libxc 7.0.0 in rawhide. + +* Sun Sep 29 2024 Christoph Junghans - 2024.2-1 +- Version bump to v2024.2 (bug #2315578) + +* Wed Jul 24 2024 Miroslav Suchý - 2024.1-2 +- convert license to SPDX + +* Sat Jul 20 2024 Christoph Junghans - 2024.1-1 +- Version bump to v2024.1 (bug #2298540) + +* Sat Jul 20 2024 Fedora Release Engineering - 2024-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_41_Mass_Rebuild + +* Thu Feb 01 2024 Christoph Junghans - 2024-2 +- Rebuilt to gromacs-2024 + +* Wed Jan 24 2024 Christoph Junghans - 2024-1 +- Version bump to v2024 (bug#2260025) + +* Thu Jan 18 2024 Jonathan Wakely - 2023-2 +- Rebuilt for Boost 1.83 + +* Thu Nov 16 2023 Christoph Junghans - 2023-1 +- Version bump to v2023 + +* Sun Nov 12 2023 Christoph Junghans - 2023~rc2-2 +- Rebuild for gromacs-2023 + +* Wed Jul 26 2023 Christoph Junghans - 2023~rc2-1 +- Version bump to v2023-rc.2 + +* Sat Jul 22 2023 Fedora Release Engineering - 2023~rc1-3 +- Rebuilt for https://fedoraproject.org/wiki/Fedora_39_Mass_Rebuild + +* Mon Feb 20 2023 Jonathan Wakely - 2023~rc1-2 +- Rebuilt for Boost 1.81 + * Fri Feb 03 2023 Christoph Junghans - 2023-1 - Version bump to v2023-rc.1 (bug #2166654)