diff --git a/.gitignore b/.gitignore index 1d7c121..a9369ce 100644 --- a/.gitignore +++ b/.gitignore @@ -2,12 +2,3 @@ /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 diff --git a/sources b/sources index fc97924..c6010d7 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -SHA512 (votca-2026.tar.gz) = 2c4c924dbb0072aa885ec64062a26c607cea2f99f6aeb58c048b347c7b6a55f6d674cb7baec7c687e8d79949255f736ffae72630a03f24dcd3c323ab3cb154d4 +SHA512 (votca-2022.1.tar.gz) = dda5cbf1835440abd1b0b511275e10e5facfa9f133062ae082cca4f5654e4af0be0b574b87c70004c0d07920519927bac5620b89ce073de9985bdf792f0dd21a diff --git a/votca.spec b/votca.spec index abad731..d5579d3 100644 --- a/votca.spec +++ b/votca.spec @@ -1,23 +1,30 @@ Name: votca -Version: 2026 +Version: 2022.1 %global uversion %{version} -%global sover 2026 -Release: 3%{?dist} +%global sover 2022 +Release: 1%{?dist} Summary: Versatile Object-oriented Toolkit for Coarse-graining Applications -License: Apache-2.0 +License: ASL 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 +# 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: cmake +BuildRequires: cmake3 BuildRequires: expat-devel BuildRequires: fftw-devel BuildRequires: eigen3-devel @@ -25,6 +32,7 @@ BuildRequires: boost-devel %if %{with_gmx} BuildRequires: gromacs-devel %endif +BuildRequires: perl-generators BuildRequires: hdf5-devel BuildRequires: python3 %if %{with_xtp} @@ -35,12 +43,25 @@ 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} @@ -82,7 +103,6 @@ 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} @@ -114,6 +134,14 @@ 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. @@ -157,23 +185,36 @@ Provides: votca-csg-bash = %version-%release This package contains bash completion support for the VOTCA package. %prep -%autosetup -p1 -n %{name}-%{uversion} +%setup -q -n %{name}-%{uversion} + +# we don't have an espressopp package in Fedora yet +rm -rf csg-tutorials/spce/ibi_espressopp %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:+:}${PYTHONPATH}" + %{cmake} -DCMAKE_BUILD_TYPE=Release -DINSTALL_RC_FILES=OFF -DENABLE_TESTING=ON -DBUILD_CSGAPPS=ON \ -DBUILD_XTP=%{with_xtp} \ -DENABLE_REGRESSION_TESTING=ON -DHDF5_C_COMPILER_EXECUTABLE=/usr/bin/h5cc -DINJECT_MARCH_NATIVE=OFF %cmake_build +%_openmpi_unload %install %cmake_install # Install bash completion file -%__install -D -m0644 %{__cmake_builddir}/csg/src/tools//csg-completion.bash %{buildroot}%{_datadir}/bash-completion/completions/votca +mkdir -p %{buildroot}%{_datadir}/bash-completion/completions +mv %{buildroot}%{_datadir}/votca/rc/csg-completion.bash %{buildroot}%{_datadir}/bash-completion/completions/votca %fdupes %{buildroot}%{_prefix} %check +%_openmpi_load +export PYTHONPATH="${MPI_PYTHON3_SITEARCH}${PYTHONPATH:+:}${PYTHONPATH}" %ctest +%_openmpi_unload %files %{_bindir}/{votca,csg,xtp}_* @@ -187,6 +228,9 @@ This package contains bash completion support for the VOTCA package. %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/ @@ -209,98 +253,6 @@ This package contains bash completion support for the VOTCA package. %{_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) - -* Sat Jan 21 2023 Fedora Release Engineering - 2022.1-2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_38_Mass_Rebuild - * Wed Dec 21 2022 Christoph Junghans - 2022.1-1 - Version bump to v2022.1