forked from pool/python3-espressomd
3b57a53ec2
- Version bump to 4.0.2
*Corrections for bugs that may harm simulation results:
* A sign error in tabulated interactions was corrected such that
the force equals the negative gradient of the potential.
(#2519,2520)
* The flow field of the CPU lattice-Boltzmann implementation was
deleted when aspects of the molecular dynamics cell grid were
changed; E.g., when interactions, the skin or the parallelization
setup were changed. ESPResSo now terminates with an error, when this
happens. To avoid this, please setup the CPU lattice-Boltzmann after
all other aspects of the system. The GPU LB is not affected in the
4.0 release, but was affected in the current development branch.
(#2728, #2736)
* Corrected the force acting on LB Boundaries for the case of
agrid and density not equal to 1 (#2624).
* Corrected the cutoff calculation for the soft sphere interaction. In
the previous implementation, the offset parameter was ignored.
(#2505)
* The "three point coupling" of particles to the lattice-Boltzmann
method has been removed. While it works in most environments, for
some compilers the calculation gives wrong values. This is likely
caused by undefined behavior. A corrected implementation is
available in ESPResSo's development branch. It cannot be safely
backported to 4.0.2, because the code has diverged too far. (#2516,
#2517) Users who did not explicitly activate this coupling via
couple="3pt" are not affected.
* The velocity of existing particles was changed when setting or
changing the simulation time step (#2480)
* Further changes:
* Fixed the electrokinetic Python interface (#2486)
* Correction to the installation instructions for mac (#2510)
* Corrected file permissions (#2470)
* Minor corrections and extensions to the test suite (#2477, #2552)
* Fixed a dead-lock in the dipolar Barnes Hutt method on the GPU for
recent NVIDIA cards such as RTX 2080 (#2719).
* Restored Mayavi visualizer's API-compatibility with OpenGL
visualizer (#2751)
OBS-URL: https://build.opensuse.org/request/show/699758
OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python3-espressomd?expand=0&rev=7
126 lines
4.1 KiB
RPMSpec
126 lines
4.1 KiB
RPMSpec
#
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# spec file for package python3-espressomd
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#
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# Copyright (c) 2018 SUSE LINUX GmbH, Nuernberg, Germany.
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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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%define mpi_implem openmpi2
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%ifarch ppc64
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%define mpi_implem openmpi
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%endif
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%if 0%{?sle_version} == 120300 && 0%{?is_opensuse}
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%define mpi_implem openmpi
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%endif
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%if 0%{?sle_version} == 120400 && !0%{?is_opensuse}
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%define mpi_implem openmpi
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%endif
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%define pkgname espresso
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%define modname %{pkgname}md
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%define sonum 4
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Name: python3-%{modname}
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Version: 4.0.2
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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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Group: Productivity/Scientific/Chemistry
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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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BuildRequires: cmake
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BuildRequires: fftw3-devel
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BuildRequires: gcc-c++
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# Currently libboost_mpi-devel and hdf5 use different mpi versions
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# BuildRequires: hdf5-devel
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BuildRequires: gsl-devel
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BuildRequires: %{mpi_implem}-devel
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BuildRequires: python3-Cython
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BuildRequires: python3-devel
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BuildRequires: python3-numpy-devel
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%if 0%{?suse_version} > 1325
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BuildRequires: libboost_filesystem-devel
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BuildRequires: libboost_mpi-devel
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BuildRequires: libboost_system-devel
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BuildRequires: libboost_test-devel
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%else
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BuildRequires: boost-devel
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%endif
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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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%package -n libEspresso%{sonum}
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Summary: Shared libraries for ESPResSo
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Group: System/Libraries
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%description -n libEspresso%{sonum}
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This package provides shared libraries for ESPResSo.
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%prep
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%setup -q -n %{pkgname}
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%build
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source %{_libdir}/mpi/gcc/%{mpi_implem}/bin/mpivars.sh
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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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-DLIBDIR=%{_lib} \
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-DPYTHON_EXECUTABLE=%{_bindir}/python3 \
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-DINSTALL_PYPRESSO=OFF
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%make_jobs
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%install
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%cmake_install
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#fix some permissions
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find %{buildroot}%{_prefix} -name "*.so" -exec chmod +x {} \;
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find %{buildroot}%{_prefix} -name "gen_pxiconfig" -exec chmod +x {} \;
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# no devel package
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rm -f %{buildroot}%{_libdir}/lib*.so
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%check
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LD_LIBRARY_PATH='%{buildroot}/%{_libdir}::%{_libdir}/mpi/gcc/%{mpi_implem}/%{_lib}' make -C build check CTEST_OUTPUT_ON_FAILURE=1 %{?testargs:%{testargs}}
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%post -n libEspresso%{sonum} -p /sbin/ldconfig
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%postun -n libEspresso%{sonum} -p /sbin/ldconfig
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%files
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%license COPYING
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%doc README AUTHORS NEWS ChangeLog
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%{python3_sitearch}/espressomd
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%files -n libEspresso%{sonum}
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%license COPYING
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%{_libdir}/libEspressoCore.so.%{sonum}
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%{_libdir}/libActor.so.%{sonum}
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%{_libdir}/libImmersedBoundary.so.%{sonum}
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%{_libdir}/libObjectInFluid.so.%{sonum}
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%{_libdir}/libAccumulators.so.%{sonum}
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%{_libdir}/libConstraints.so.%{sonum}
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%{_libdir}/libEspressoConfig.so.%{sonum}
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%{_libdir}/libEspressoScriptInterface.so.%{sonum}
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%{_libdir}/libObservables.so.%{sonum}
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%{_libdir}/libShapes.so.%{sonum}
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%{_libdir}/libVirtualSites.so.%{sonum}
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%{_libdir}/libcluster_analysis.so.%{sonum}
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%changelog |