forked from pool/python3-espressomd
Accepting request 749184 from devel:languages:python:numeric
OBS-URL: https://build.opensuse.org/request/show/749184 OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/python3-espressomd?expand=0&rev=4
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Dominique Leuenberger
Git OBS Bridge
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version https://git-lfs.github.com/spec/v1
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oid sha256:89878ab44a58e90b69d56368e961b8ca13d9307f8d4b282967a1f3071a62c740
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size 25826263
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3
espresso-4.1.1.tar.gz
Normal file
3
espresso-4.1.1.tar.gz
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version https://git-lfs.github.com/spec/v1
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oid sha256:61f19f17469522d4aa480ff5254217668ba713589c6b74576e6305920d688f90
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size 22915050
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@ -1,3 +1,31 @@
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-------------------------------------------------------------------
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Fri Nov 15 16:24:45 UTC 2019 - Christoph Junghans <junghans@votca.org>
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- Version bump to 4.1.1
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* Restore checkpointing mechanism for the steepest descent and NPT
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integrators, LB and NPT thermostats (#3245)
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* Increase the minimum MPI version to 3.0; OpenMPI versions 1.6.5 and
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lower are no longer supported (#3236)
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* Fix `Integrator.set_isotropic_npt()`: remove the silent conversion of
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the incorrect input parameter `direction=[0,0,0]` to `[1,1,1]` in the
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core; the function now throws an exception for fixed-volume boxes;
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this change is unlikely to break pypresso scripts since not providing
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a value to `direction` or providing `[1,1,1]` were the two standard
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ways to set up a box with all directions allowed to rescale (#3253)
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* Fix `Integrator.set_vv()`: this function failed to set the velocity
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Verlet integrator if the NPT integrator was active; this is now
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resolved (#3274)
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* Fix the random segmentation fault triggered by the removal of a
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particle with a bond or a virtual site relationship to another
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particle (#3288)
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* Fix `system.part.writevtk()`: the function now writes down all
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particles when using `types="all"` (#3290)
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* Disable the deprecated and broken ENGINE shear torque calculation
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feature; the feature will be completely removed from the core in
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the upcoming 4.2 release (#3277)
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* Fix unit conversion for the LB fluid viscosity (#3287)
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-------------------------------------------------------------------
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Tue Apr 30 18:06:33 UTC 2019 - Christoph Junghans <junghans@votca.org>
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@ -16,23 +16,25 @@
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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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# Build with OpenMPI
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%if 0%{?sle_version} == 0
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%define mpiver openmpi2
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%else
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%if 0%{?sle_version} <= 120300
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%define mpiver openmpi
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%else
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%if 0%{?sle_version} <= 150000
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%define mpiver openmpi2
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%else
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%define mpiver openmpi3
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%endif
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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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Version: 4.1.1
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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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@ -45,7 +47,7 @@ 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: %{mpiver}-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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@ -57,6 +59,7 @@ 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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Obsoletes: libEspresso4
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%description
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ESPResSo is a highly versatile software package for performing and analyzing
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@ -66,18 +69,11 @@ 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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source %{_libdir}/mpi/gcc/%{mpiver}/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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@ -98,29 +94,15 @@ find %{buildroot}%{_prefix} -name "gen_pxiconfig" -exec chmod +x {} \;
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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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# https://github.com/espressomd/espresso/issues/3315
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%ifarch i586
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%define testargs ARGS='-E \\(MpiCallbacks_test\\|matrix_vector_product\\|collision_detection\\)'
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%endif
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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 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
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