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Package is "espresso" Tue Mar 3 15:32:07 2026 rev:3 rq:1335981 version:5.0.0 Changes: -------- --- /work/SRC/openSUSE:Factory/espresso/espresso.changes 2025-10-04 21:20:47.197494276 +0200 +++ /work/SRC/openSUSE:Factory/.espresso.new.29461/espresso.changes 2026-03-03 15:33:04.362352568 +0100 @@ -1,0 +2,334 @@ +Mon Mar 2 13:06:42 UTC 2026 - Jean-Noel Grad <[email protected]> + +- Update to 5.0.0: + This is a major release. New features were added and deprecated features + were removed. The API has changed, and some of these changes are silent, + i.e. warnings aren't necessarily emitted when running a script designed + for ESPResSo 4.x that relies on features that have significantly changed + in ESPResSo 5.0. + + Highlights of the release include: + + * rewrite of lattice-Boltzmann and electrokinetics using solvers backed + by the waLBerla framework. For LB, this includes enhanced capabilities + including vectorization support on the CPU and multi-GPU support, + per-cell boundary conditions to build arbitrary geometries, + per-particle friction coefficients, and Lees-Edwards boundary conditions. + * faster writing of simulation trajectories using the H5MD file format, + particularly in parallel simulations. + * per-particle selection of equations of motion. + * the thermalized Stoner-Wolfarth model for magnetodynamics, and the + ability to obtain local magnetic fields at the particles' positions. + * virtual sites tracking the center of mass of a group of particles. + * initial support for shared-memory parallelism for some scenarios. + * several new tutorials, e.g., on the sedimentation of particles in a + fluid, the Boltzmann inversion technique, electrode modelling, + and machine-learned inter-atomic potentials. + + Please find the list of changes below. The numbers in brackets refer to + ticket numbers on https://github.com/espressomd/espresso + + ### Added functionality + + * The original LB and EK methods have been completely replaced with + equivalent implementations based on the high-performance waLBerla + library (#4726, #5101). This is a major API change that requires + adapting all LB and EK scripts to use the new classes and arguments. + * LB now support Lees-Edwards boundary conditions (#4977). + * LB and EK methods now support setting boundary slip velocities on + individual nodes (#4252). + * LB now supports per-particle gamma (#4743). Only works for isotropic + particles. + * Thermostats and integrators have been redesigned as unified + *propagators* (#4820, #4603). Multiple combinations of thermostats + and integrators are now supported to solve multiphysics problems. + While the Python interface remains mostly unchanged, internally + the user-selected integrator is now the "main" integrator. + Alternative integration schemes can then be enabled on a per-particle + basis using the new `propagation` flag. An important consequence is + that all virtual site types can now be enabled in the same simulation. + * Magnetodynamics support was introduced with the thermal + Stoner-Wohlfarth model (#5188). This is achieved through a virtual + site that decouples the particle dipole from the particle quaternion. + * A new virtual site implementation was introduced to exert forces + on molecules through their center of mass, for example to implement + umbrella sampling (#5199). + * The OpenGL visualizer now uses different colors for arrows + representing fluid velocities and slip velocities (#4252). + * ESPResSo now supports the ZnDraw visualizer (#4967, #5115, #5217). + * ESPResSo now has Atomic Simulation Environment (ASE) bindings (#4912), + including calculators (#5162). One application is interfacing ESPResSo + with machine-learned potentials. + * The `magnetostatics.DipolarDirectSumCpu()` feature now works in a + MPI-parallel simulation (#4559). + * The `magnetostatics.DipolarDirectSumCpu()` feature now supports + replicas via the new optional argument `n_replicas` (#4559). + * The `magnetostatics.DipolarDirectSumGpu()` feature now supports + replicas via the new optional argument `n_replicas` (#5094). + * The `magnetostatics.DipolarDirectSumCpu()` and + `magnetostatics.DipolarDirectSumGpu()` features can now calculate + the total dipole field experienced by each particle (#4626, #5094). + Requires feature `DIPOLE_FIELD_TRACKING`. + * Particle-based observables `ParticleDirectors()` and + `ParticleDipoleFields()` were added (#4627, #4626). + * Particle bond energies can be calculated with + `system.analysis.particle_bond_energy()` + for a given bond and particle (#5040). + * Particle neighbor lists can be extracted with + `system.analysis.particle_neighbor_pids()` (#4662). + This feature will help prototyping simulations that interface + with machine-learned potentials, which take a list of particle + positions as input and output the force on the central particle. + * Observable `PairwiseDistances` and accumulator `ContactTime` were + introduced to track the contact time, i.e. number of consecutive time + steps during which two particles are closer than a cutoff value (#5032). + * The bond breakage feature now supports angle bonds (#4716). + * Tabulated interaction `TabulatedNonBonded` got a new method + `set_analytical()` to automatically set the energy and force + from the analytical expression of the potential using SymPy (#5019). + * Instrumentation tools Caliper, CUDA-GDB and kernprof are now natively + supported (#4747). + * Instrumentation feature FPE (floating-point exceptions) is now + natively supported on x86 and Armv8 architectures (#5020). + + ### Changed requirements + + * The project now requires C++20 and CUDA 12 (#3918, #4612, #4931). + * The build system now supports the Intel oneAPI C++ Compiler (#4532), + the Cray Clang compiler (#5201), and the NVIDIA HPC SDK (#5257). + * The waLBerla library is now a dependency for all LB and EK methods + (#2701, #4726). If not found, it is built from sources automatically. + * The heFFTe library is now a dependency for Coulomb P3M (#5063) and the + EK FFT solver (#5101). If not found, it is built from sources automatically. + * The Kokkos and Cabana libraries are now dependencies for shared-memory + parallelism (#5074). If not found, they are built from sources automatically. + * The OpenMP component of the FFTW3 library are now dependencies for + shared-memory parallelism (#5086). This component is sometimes + packaged separately from the MPI FFTW3 library on HPC clusters. + * The HighFive library is now a dependency for hdf5 file I/O (#5087). + It is built from sources automatically. The h5xx library is no longer a dependency. + * The GNU GSL library is now a dependency for MMM1D (#5201). + * The minimal version of all dependencies was increased (#4532, #4612, + #4717, #4931, #5093, #5201, #5223): CMake >= 3.27.6, Python >= 3.11, + Cython >= 3.0.4, Boost >= 1.83, CUDA >= 12.0, OpenMPI >= 4.0, + MPICH >= 3.4.1, GCC >= 12.2, Clang >= 18.1, AppleClang >= 17.0, + CrayClang >= 17.0, Intel oneAPI C++ Compiler >= 2023.1, and Python + packages versions are pinned on versions available in the Ubuntu 22.04 + repository. CUDA 12.6 and later versions are now supported (#5129). + + ### Feature configuration at compile time + + * All project-specific CMake options have been renamed (#4612). This + change was required to avoid name collisions with external projects. + Please refer to the user guide chapter on installing ESPResSo to find + out the new option names. Using the old option names will generate + warnings, but CMake will carry on and use default values instead + of the values you provided. Please don't ignore these warnings when + adapting your build scripts. + * The CMake option `ESPRESSO_CUDA_COMPILER` was removed in favor of the + environment variable `CUDACXX` (#4642). + * A config file is now available to build the project automatically + in Codespaces (#5201, #4531). + * An `AGENT.md` is now available to guide agentic coding tools (#5220). + + ### Improved documentation + + * A Widom insertion tutorial was added (#4546) + * A lattice-Boltzmann sedimentation tutorial was added (#4570) + * A machine-learned potentials tutorial was added (#4982). + * An atomistic water simulation tutorial was added (#5174). + * An electrodes tutorial with ICC/ELC/ELC-IC was added (#4784). + * A Boltzmann inversion tutorial was added (#5187). + * A Grand Canonical Monte Carlo tutorial was added (#4670). + * The electrokinetics tutorial was completely rewritten and now features + chemical reactions (#4782). + * All tutorials were re-designed for JupyterLab (#4830). Reliance on + Jupyter extensions and plugins has been significantly reduced in an + effort to improve compatibility with other Jupyter backends. + In particular, VS Code Jupyter is still actively supported. + Jupyter Notebook (Classic Notebook) should still be compatible, + although it is not actively tested. IPython is no longer supported. + * Most tutorials adopted ZnDraw as the visualization backend (#4976, #4975). + * A high-throughput computing sample based on the Dask scheduler was added (#4781). + * All supported debuggers and profilers are now documented: Caliper, + Valgrind, GDB, CUDA-GDB, kernprof, perf, UBSAN, ASAN (#4747). + * Installation instructions were improved with better sectioning (#5062). + * The CUDA 12 circular dependency in Ubuntu 24.04 packages is documented (#4642). + + ### Interface changes + + * The original LB classes `LBFluid` and `LBFluidGPU` were removed in + favor of a unified `LBFluid` class for both CPU and GPU (#2701, #4726, #5230). + Their arguments have also changed, e.g. `dens` became `density` and + `visc` became `viscosity`. The `pressure_tensor_neq` property was removed. + * The original EK class `Electrokinetics` was removed in favor of a unified + `EKSpecies` class for both CPU and GPU (#2701, #4726, #5101, #5230). + * Self-propelled particles (swimmers) have been completely re-implemented (#4745). + The propulsion mechanism can now only be set up with a force. When coupling + to a LB fluid, a real particle and a virtual site are used to create the dipole. + * The long-range actors API was completely redesigned (#4749). + * CPU and GPU algorithms now have a unified Python class (#5230). Pass + optional argument `gpu=True` to the constructor to select the GPU backend. + For example, class `espressomd.electrostatics.P3MGPU` was removed in + favor of `espressomd.electrostatics.P3M`, which now manages both the + CPU and GPU backends. Likewise, `DipolarDirectSum` replaces both + `DipolarDirectSumCpu` and `DipolarDirectSumGpu`. + * The virtual sites API was completely redesigned (#4820, #4603). + * The collision detection API was completely redesigned (#4987). + * The Galilei transform API was completely redesigned (#4816). + * Class attributes expecting 3 boolean values no longer accept integer + values (#4541). It is no longer possible to set properties + `system.periodicity`, `particle.fix` and `particle.rotation` + with e.g. `[1, 1, 1]` or `[0, 0, 1]`. + * `reaction_methods.ReactionAlgorithm.reaction()` now takes `steps` + instead of `reaction_steps` as argument for consistency with the + MD integrator (#4666) + * `io.mpiio.Mpiio()` now takes a `system` as argument (#4950). + * `analysis.pressure()` and `analysis.pressure_tensor()` now take the + DPD stress tensor into account into the total pressure, and got an + additional member `dpd` (#5045). + * `analysis.energy()`, `analysis.pressure()` and `analysis.pressure_tensor()` + got additional members `kinetic_lin` and `kinetic_rot` to separate + linear and angular kinetic energy/pressure (#5043). + * `cluster_analysis.ClusterStructure()` now takes a `system` as + argument (#4950). + * `interactions.ThermalizedBond()` parameter `seed` was moved to + `system.thermostat.set_thermalized_bond()` (#4845). This change better + reflects the fact there is only one global seed for all thermalized + bonds; until now this global seed was overwritten by any newly created + thermalized bond, whether it was added to the system or not. + * All P3M algorithms now accept an extra argument `tune_limits` to + constrain the range of mesh values exploring during mesh size tuning (#5017). + * The `check_complex_residuals` optional argument of the P3M algorithm + was removed (#5189). + * Python objects of type `pathlib.Path` can now be passed to functions + that expect file paths (#5128). + * Bonds breakage can now be triggered manually (#4995). This is meant + to be used in Lees-Edwards simulations with a time-dependent shear, + since bonds extending across the shear boundary can increase in length + without a change in particle positions when the simulation time increases. + * `Analysis.particle_energy()` was renamed to `Analysis.particle_non_bonded_energy()` + to better reflect the calculated quantity, since kinetic, bonded, electrostatic + and magnetostatic contributions are not part of this energy (#5226). + + ### Removed functionality + + * The `lb.LBBoundaries()` framework was removed (#4381). Shapes can + now be passed directly to LB and EK objects. + * The `magnetostatics.DipolarDirectSumWithReplicaCpu()` method was + removed, since the `magnetostatics.DipolarDirectSumCpu()` method + now supports replicas (#4559). + * The `electrostatics.MMM1DGPU()` feature was removed (#4928). + * The `magnetostatics.DipolarBarnesHutGpu()` feature was removed (#4928). + * The MDAnalysis bindings were removed (#4535) + * The `bind_three_particles` collision mode was removed (#4823). + * LB populations are no longer accessible from the Python interface (#5075). + + ### Improved testing + + * The Armv8 architecture is now tested in CI (#5020). + + ### Performance enhancements + + * LB now supports multi-GPU acceleration (#5007). + * Observables are now fully MPI-parallel and show better performance + than equivalent operations by hdf5 or MPI-IO writing on a SSD (#4748). + * Reaction methods are now fully MPI-parallel and now only invalidate + the system state after a batch of particle changes have been applied (#4666). + * Performance of particle property getters and setters has improved, in + particular vector quantities such as force and velocity are 25 times + faster to read from and 3 to 4 times faster to write to (#5209, #5124, #5069). + * The `RegularDecomposition` cell system no longers uses a ghost layer + when the simulation has only 1 MPI rank (and any number of OpenMP threads), + which improves performance of a Lennard-Jones simulation by 11% for 1 thread (#5157). + * Shared-memory parallelism (OpenMP) is now supported in short-range force + calculation (#4754, #5097), Coulomb and Dipolar P3M (#5086, #5189), + LB and EK (#5083). + + ### Bug fixes + + * UTF-8 strings are now supported in all features (#5128). + * Updating an active non-bonded interactions via e.g. + `system.non_bonded_inter[0, 0].lennard_jones.set_params()` + now uses the default arguments when optional arguments are missing + and raises an error when required arguments are missing (#4558). + In previous ESPResSo versions, missing optional and required arguments + would be recycled from the previous state of the non-bonded interaction (#4569). + * Thermalized LB simulations are now fully decorrelated (#4845, #4848). + In previous ESPResSo versions, the LB thermostat `seed` argument was + actually used as the RNG counter, thus ensemble runs would produce + almost the same trajectory. + * Particle coordinates are now properly folded in the histogram and RDF + classes to avoid off-by-one errors (#5109). + * The `particle_data.ParticleHandle()` and `io.writer.h5md.H5md()` writer + now use properly folded particle coordinates (#4940, #4944). In previous + ESPResSo versions, cached coordinates would be used, which could be + out-of-date when large Verlet list skin values were used. + * Lees-Edwards now applies the offset in the correct direction and no + longer requires the user to provide a `shear_velocity` multiplied by + -1 (#5081). + * Lees-Edwards boundary conditions now support the regular decomposition + cell system via the new `fully_connected_boundary` argument (#4958). + * The isotropic NpT algorithm was completely rewritten and now supports + two barostats: Andersen (#5053) or MTK (#5077). + * It is no longer possible to change the reaction constant of an existing + reaction with a `gamma` value less or equal to 0 (#4666). + * When setting up a reaction method with two or more reactions, a runtime + error is raised if a reaction accidentally overwrites the default + charge of a specific type with a different value (#4666). + * It is no longer possible to add an angle bond or dihedral bond with a + list partner particle ids containing duplicate entries, since the angle + would be undefined (#5012). + * Adding the same object twice in an `ObjectList` now raises a runtime + error; removing an unknown object from an `ObjectList` now raises a + runtime error (#4779). In previous ESPResSo versions, adding the + same object twice in a list could have unintended side-effects. + * The `SimplePore` distance function was corrected and no longer + generates `NaN` values (#5016). + * The FENE bond now breaks when compressed beyond its stretching limit (#5195). + * Coulomb and Dipolar P3M algorithms no longer emit warnings nor trigger + assertions when particles are close to the box boundaries, when running + simulations on a CPU that supports extended precision floating-point + numbers (#5136). + * OpenMPI 5.0 now longer triggers random PRRTE errors at system exit (#5093). + * Default-constructed `Utils::Vector` and `Utils::Array` objects are now + properly zero-initialized (#5257). In previous releases, the default + constructor could accidentally leave the underlying data uninitialized + when using the NVHPC compiler toolchain and building at the -O2 or -O3 ++++ 37 more lines (skipped) ++++ between /work/SRC/openSUSE:Factory/espresso/espresso.changes ++++ and /work/SRC/openSUSE:Factory/.espresso.new.29461/espresso.changes Old: ---- cmake.patch espresso-4.2.2.tar.gz espresso-boost-system.patch espresso-cython.patch numpy.patch New: ---- Cabana-0.7.0.tar.gz espresso-5.0.0.tar.gz heffte-v2.4.1.tar.gz highfive-v3.3.0.tar.gz waberla-3247aa73.tar.gz ----------(Old B)---------- Old:- Removed upstreamed patches: - cmake.patch - espresso-boost-system.patch Old: - cmake.patch - espresso-boost-system.patch - espresso-cython.patch Old: - espresso-boost-system.patch - espresso-cython.patch - numpy.patch Old: - espresso-cython.patch - numpy.patch ----------(Old E)---------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Other differences: ------------------ ++++++ espresso.spec ++++++ --- /var/tmp/diff_new_pack.4pXkuW/_old 2026-03-03 15:33:05.086382559 +0100 +++ /var/tmp/diff_new_pack.4pXkuW/_new 2026-03-03 15:33:05.086382559 +0100 @@ -21,34 +21,22 @@ %define pkgname espresso %define modname %{pkgname}md # Build with OpenMPI -%if 0%{?suse_version} > 1600 && 0%{?is_opensuse} -%bcond_without scipy -%define boostver %{nil} -%define mypy_sitearch %{python3_sitearch} -%else -%bcond_with scipy -%define boostver 1_75_0 -%define mypy_sitearch %{python311_sitearch} -%endif +%define boostver 1_90_0 +%define mypy_sitearch %{python313_sitearch} %define py_dot_version %(echo %{modern_python} | sed -e 's/^python//' -e 's/\\([0-9]\\)/\\1./') Name: espresso -Version: 4.2.2 +Version: 5.0.0 Release: 0 Summary: Parallel simulation software for soft matter research License: GPL-3.0-or-later URL: https://espressomd.org -Source: https://github.com/espressomd/espresso/releases/download/%{version}/%{pkgname}-%{version}.tar.gz -# PATCH-FIX-UPSTREAM numpy.patch gh#espressomd/espresso#4992 -Patch0: numpy.patch -# PATCH-FIX-UPSTREAM cmake.patch gh#espressomd/espresso#4992 -Patch1: cmake.patch -# PATCH-FIX-UPSTREAM https://github.com/espressomd/espresso/commit/2111342 -Patch2: espresso-cython.patch -# PATCH-FIX-OPENSUSE - Boost.System is headers only since 1.69.0 -Patch3: espresso-boost-system.patch -BuildRequires: %{modern_python}-Cython < 3.0.13 -BuildRequires: %{modern_python}-Sphinx +Source0: https://github.com/espressomd/espresso/archive/%{version}.tar.gz#/espresso-%{version}.tar.gz +Source1: https://i10git.cs.fau.de/walberla/walberla/-/archive/3247aa73.tar.gz#/waberla-3247aa73.tar.gz +Source2: https://github.com/ECP-copa/Cabana/archive/0.7.0.tar.gz#/Cabana-0.7.0.tar.gz +Source3: https://github.com/highfive-devs/highfive/archive/v3.3.0.tar.gz#/highfive-v3.3.0.tar.gz +Source4: https://github.com/icl-utk-edu/heffte/archive/v2.4.1.tar.gz#/heffte-v2.4.1.tar.gz +BuildRequires: %{modern_python}-Cython >= 3.0.4 BuildRequires: %{modern_python}-devel BuildRequires: %{modern_python}-h5py BuildRequires: %{modern_python}-numpy-devel @@ -59,33 +47,28 @@ BuildRequires: %{mpiver}-devel BuildRequires: chrpath BuildRequires: cmake -BuildRequires: doxygen BuildRequires: fftw3-devel +BuildRequires: fftw3-openmp-devel BuildRequires: gcc-c++ BuildRequires: git BuildRequires: gsl-devel BuildRequires: hdf5-%{mpiver}-devel -BuildRequires: libboost_filesystem%{boostver}-devel +BuildRequires: kokkos-devel BuildRequires: libboost_mpi%{boostver}-devel -%if 0%{?suse_version} < 1600 -BuildRequires: libboost_system%{boostver}-devel -%endif BuildRequires: libboost_test%{boostver}-devel +BuildRequires: nlopt-devel BuildRequires: python-rpm-macros BuildRequires: zlib-devel Requires: %{modern_python}-h5py Requires: %{modern_python}-numpy # make sure rpm pulls in the right dependency Requires: libhdf5-%{mpiver} -Provides: libEspresso4 = %{version}-%{release} -Obsoletes: libEspresso4 < 4.1 +Provides: libEspresso5 = %{version}-%{release} +Obsoletes: libEspresso5 < 5.0 Provides: python3-espressomd = %{version}-%{release} Obsoletes: python3-espressomd < %{version}-%{release} # According to gh#espressomd/espresso#4537 32bit architectures are not supported any more ExcludeArch: %{ix86} armv7l -%if %{with scipy} -BuildRequires: %{modern_python}-scipy -%endif %description ESPResSo is a highly versatile software package for performing and analyzing @@ -96,28 +79,30 @@ systems, for example DNA and lipid membranes. %prep -%setup -q -n %{pkgname} -%patch -P0 -P1 -P2 -p1 -%if 0%{?suse_version} >= 1600 -%patch -P3 -p1 -%endif +%setup -q +%setup -q -T -D -a 1 +%setup -q -T -D -a 2 +%setup -q -T -D -a 3 +%setup -q -T -D -a 4 +sed -ri "s|GIT_REPOSITORY +https://github.com/ECP-copa/Cabana.git|URL $(realpath Cabana-*/)|" CMakeLists.txt +sed -ri "s|GIT_REPOSITORY +https://github.com/icl-utk-edu/heffte.git|URL $(realpath heffte-*/)|" CMakeLists.txt +sed -ri "s|GIT_REPOSITORY +https://github.com/highfive-devs/highfive.git|URL $(realpath highfive-*/)|" CMakeLists.txt +sed -ri "s|GIT_REPOSITORY +https://i10git.cs.fau.de/walberla/walberla.git|URL $(realpath walberla-*/)|" CMakeLists.txt # Fix shebang line for pypresso sed -i -E '1s@^#!%{_bindir}/env[[:blank:]]+sh@#!/bin/sh@' src/python/pypresso.cmakein # skip mpiio test - it fails if invoked with cmake, directly run with python3 -m unittest pass sed -i '/mpiio\.py/d' testsuite/python/CMakeLists.txt -%if %{without scipy} -# remove tests that depend on scipy (unavailable in Leap 15.6) -sed -i '/checkpoint_test(/d' testsuite/python/CMakeLists.txt -sed -i '/ MAX_NUM_PROC 1)/d' testsuite/python/CMakeLists.txt -sed -i '/rotation\.py/d' testsuite/python/CMakeLists.txt -sed -i '/reaction_complex\.py/d' testsuite/python/CMakeLists.txt -sed -i '/canonical_ensemble\.py/d' testsuite/python/CMakeLists.txt -sed -i '/lb_pressure_tensor\.py/d' testsuite/python/CMakeLists.txt -sed -i '/analyze_acf\.py/d' testsuite/python/CMakeLists.txt -sed -i '/analyze_distribution\.py/d' testsuite/python/CMakeLists.txt -sed -i '/random_pairs\.py/d' testsuite/python/CMakeLists.txt -sed -i '/oif_volume_conservation\.py/d' testsuite/python/CMakeLists.txt +# skip long tests to avoid timeouts +sed -i 's/add_dependencies(check check_python)/add_dependencies(check check_python_skip_long)/' testsuite/python/CMakeLists.txt +# use 1 thread by default in the Python testsuite +sed -i 's/set(TEST_NUM_THREADS 2)/set(TEST_NUM_THREADS 1)/' testsuite/python/CMakeLists.txt +# silence GCC's C++17 processor-specific ABI warning +# https://gcc.gnu.org/bugzilla/show_bug.cgi?id=94383 +%ifarch ppc64le +sed -i 's/,arm>>:-Wno-psabi>/,powerpc64le>>:-Wno-psabi>/' CMakeLists.txt %endif +# enable all features except expensive assertions +sed -i '/#define ADDITIONAL_CHECKS/d' maintainer/configs/maxset.hpp %build source %{_libdir}/mpi/gcc/%{mpiver}/bin/mpivars.sh @@ -125,24 +110,45 @@ %define _lto_cflags %{nil} # overwrite .so linker flags on SUSE distros: drop --no-undefined -# we don't install {i,}pypresso scripts as they aren't needed when installing in /usr %cmake \ -DCMAKE_SHARED_LINKER_FLAGS='-Wl,--as-needed -Wl,-z,now' \ -DCMAKE_SKIP_RPATH=ON \ - -DWITH_HDF5=OFF \ - -DLIBDIR=%{_libdir} \ - -DPYTHON_EXECUTABLE=%{_bindir}/python%{py_dot_version} \ - -DPYTHON_INCLUDE_DIRS=%{_includedir}/python%{py_dot_version} \ - -DPYTHON_INSTDIR=%{mypy_sitearch} \ - -DINSTALL_PYPRESSO=ON + -DESPRESSO_MYCONFIG_FILE=maintainer/configs/maxset.hpp \ + -DESPRESSO_BUILD_TESTS=ON \ + -DESPRESSO_CTEST_ARGS=-j1 \ + -DESPRESSO_TEST_TIMEOUT=600 \ +%ifarch ppc64le + -DESPRESSO_TEST_NP=3 \ +%endif + -DESPRESSO_BUILD_WITH_PYTHON=ON \ + -DESPRESSO_BUILD_WITH_CUDA=OFF \ + -DESPRESSO_BUILD_WITH_FFTW=ON \ + -DESPRESSO_BUILD_WITH_WALBERLA=ON \ + -DESPRESSO_BUILD_WITH_WALBERLA_AVX=OFF \ + -DESPRESSO_BUILD_WITH_SHARED_MEMORY_PARALLELISM=ON \ + -DESPRESSO_BUILD_WITH_NLOPT=ON \ + -DESPRESSO_BUILD_WITH_HDF5=OFF \ + -DESPRESSO_BUILD_WITH_GSL=ON \ + -DESPRESSO_BUILD_WITH_SCAFACOS=OFF \ + -DESPRESSO_BUILD_WITH_STOKESIAN_DYNAMICS=OFF \ + -DESPRESSO_MODULE_INSTALL_PATH=%{mypy_sitearch} \ + -DESPRESSO_INSTALL_PYPRESSO=ON -%cmake_build +%cmake_build espresso_packaging_dependencies cd .. %install %cmake_install find %{buildroot}%{mypy_sitearch} -name \*.so \ -exec chrpath -r %{mypy_sitearch} '{}' \; +rm -rf %{buildroot}/usr/include +rm -rf %{buildroot}/usr/share/heffte +rm -rf %{buildroot}/usr/share/cmake +rm -rf %{buildroot}/usr/walberla +rm -rf %{buildroot}/usr/lib64/cmake +rm -rf %{buildroot}/usr/lib64/libheffte.a +rm -rf %{buildroot}/usr/lib64/pkgconfig/Cabana.pc +rm -rf %{buildroot}%{mypy_sitearch}/object_in_fluid %check export LD_LIBRARY_PATH='%{buildroot}/%{mypy_sitearch}/espressomd::%{_libdir}/mpi/gcc/%{mpiver}/%{_lib}' @@ -150,7 +156,7 @@ %files %license COPYING -%doc Readme.md AUTHORS NEWS ChangeLog +%doc Readme.md AUTHORS CITATION.cff CHANGELOG.md %{_bindir}/pypresso %{mypy_sitearch}/espressomd ++++++ espresso-4.2.2.tar.gz -> espresso-5.0.0.tar.gz ++++++ /work/SRC/openSUSE:Factory/espresso/espresso-4.2.2.tar.gz /work/SRC/openSUSE:Factory/.espresso.new.29461/espresso-5.0.0.tar.gz differ: char 4, line 1
