ac203ca745
now with patch file (forgot osc ar) OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python3-espressomd?expand=0&rev=60
134 lines
4.9 KiB
RPMSpec
134 lines
4.9 KiB
RPMSpec
#
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# spec file for package python3-espressomd
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#
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# Copyright (c) 2025 SUSE LLC
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# Copyright (c) 2014 Christoph Junghans
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#
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# All modifications and additions to the file contributed by third parties
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# remain the property of their copyright owners, unless otherwise agreed
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# upon. The license for this file, and modifications and additions to the
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# file, is the same license as for the pristine package itself (unless the
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# license for the pristine package is not an Open Source License, in which
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# case the license is the MIT License). An "Open Source License" is a
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# license that conforms to the Open Source Definition (Version 1.9)
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# published by the Open Source Initiative.
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# Please submit bugfixes or comments via https://bugs.opensuse.org/
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#
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# Build with OpenMPI
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%if 0%{?suse_version} > 1600 && 0%{?is_opensuse}
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%define is_tumbleweed 1
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%define boostver %{nil}
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%define pyver 3
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%else
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%define is_tumbleweed 0
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%define boostver 1_75_0
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%define pyver 311
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%endif
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%define mpiver openmpi4
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%define pkgname espresso
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%define modname %{pkgname}md
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Name: python3-%{modname}
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Version: 4.2.2
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Release: 0
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Summary: Parallel simulation software for soft matter research
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License: GPL-3.0-or-later
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URL: http://espressomd.org
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Source: https://github.com/%{modname}/%{pkgname}/releases/download/%{version}/%{pkgname}-%{version}.tar.gz
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# PATCH-FIX-UPSTREAM numpy.patch gh#espressomd/espresso#4992
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Patch0: numpy.patch
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# PATCH-FIX-UPSTREAM cmake.patch gh#espressomd/espresso#4992
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Patch1: cmake.patch
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# PATCH-FIX-UPSTREAM https://github.com/espressomd/espresso/commit/2111342
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Patch2: espresso-cython.patch
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# According to gh#espressomd/espresso#4537 32bit architectures are not supported any more
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ExcludeArch: %{ix86} armv7l
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BuildRequires: %{mpiver}-devel
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BuildRequires: chrpath
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BuildRequires: cmake
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BuildRequires: fftw3-devel
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BuildRequires: gcc-c++
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BuildRequires: gsl-devel
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BuildRequires: libboost_filesystem%{boostver}-devel
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BuildRequires: libboost_mpi%{boostver}-devel
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BuildRequires: libboost_system%{boostver}-devel
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BuildRequires: libboost_test%{boostver}-devel
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BuildRequires: python%{pyver}-Cython < 3.0.13
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BuildRequires: python%{pyver}-devel
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BuildRequires: python%{pyver}-numpy-devel
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BuildRequires: python%{pyver}-setuptools
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%if 0%{?is_tumbleweed}
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BuildRequires: python%{pyver}-scipy
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%endif
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BuildRequires: zlib-devel
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Provides: libEspresso4 = %{version}-%{release}
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Obsoletes: libEspresso4 < 4.1
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Requires: python3-numpy
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%description
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ESPResSo is a highly versatile software package for performing and analyzing
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scientific Molecular Dynamics many-particle simulations of coarse-grained
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atomistic or bead-spring models as they are used in soft-matter research in
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physics, chemistry and molecular biology. It can be used to simulate systems
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such as polymers, liquid crystals, colloids, ferrofluids and biological
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systems, for example DNA and lipid membranes.
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%prep
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%autosetup -p1 -n %{pkgname}
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# Fix shebang line for pypresso
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sed -i -E '1s@^#!/usr/bin/env[[:blank:]]+sh@#!/bin/sh@' src/python/pypresso.cmakein
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# skip mpiio test - it fails if invoked with cmake, directly run with python3 -m unittest pass
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sed -i '/mpiio\.py/d' testsuite/python/CMakeLists.txt
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%if 0%{?is_tumbleweed} == 0
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# remove tests that depend on scipy (unavailable in Leap 15.6)
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sed -i '/checkpoint_test(/d' testsuite/python/CMakeLists.txt
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sed -i '/ MAX_NUM_PROC 1)/d' testsuite/python/CMakeLists.txt
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sed -i '/rotation\.py/d' testsuite/python/CMakeLists.txt
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sed -i '/reaction_complex\.py/d' testsuite/python/CMakeLists.txt
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sed -i '/canonical_ensemble\.py/d' testsuite/python/CMakeLists.txt
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sed -i '/lb_pressure_tensor\.py/d' testsuite/python/CMakeLists.txt
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sed -i '/analyze_acf\.py/d' testsuite/python/CMakeLists.txt
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sed -i '/analyze_distribution\.py/d' testsuite/python/CMakeLists.txt
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sed -i '/random_pairs\.py/d' testsuite/python/CMakeLists.txt
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sed -i '/oif_volume_conservation\.py/d' testsuite/python/CMakeLists.txt
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%endif
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%build
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source %{_libdir}/mpi/gcc/%{mpiver}/bin/mpivars.sh
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# gh#espressomd/espresso#3396
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%define _lto_cflags %{nil}
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# overwrite .so linker flags on SUSE distros: drop --no-undefined
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# we don't install {i,}pypresso scripts as they aren't needed when installing in /usr
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%cmake \
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-DCMAKE_SHARED_LINKER_FLAGS='-Wl,--as-needed -Wl,-z,now' \
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-DCMAKE_SKIP_RPATH=ON \
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-DWITH_HDF5=OFF \
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-DLIBDIR=%{_libdir} \
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%if 0%{?is_tumbleweed}
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-DPYTHON_EXECUTABLE=%{_bindir}/python3 \
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%else
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-DPYTHON_EXECUTABLE=%{_bindir}/python3.11 \
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%endif
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-DPYTHON_INSTDIR=%{python3_sitearch} \
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-DINSTALL_PYPRESSO=ON
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%make_jobs
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%install
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%cmake_install
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find %{buildroot}%{python3_sitearch} -name \*.so \
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-exec chrpath -r %{python3_sitearch} '{}' \;
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%check
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LD_LIBRARY_PATH='%{buildroot}/%{python3_sitearch}/espressomd::%{_libdir}/mpi/gcc/%{mpiver}/%{_lib}' make -C build check CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testargs}}
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%files
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%license COPYING
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%doc Readme.md AUTHORS NEWS ChangeLog
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%{_bindir}/pypresso
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%{python3_sitearch}/espressomd
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%changelog
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