forked from pool/python3-espressomd
80a922600e
- Version bump to 4.1.1
* Restore checkpointing mechanism for the steepest descent and NPT
integrators, LB and NPT thermostats (#3245)
* Increase the minimum MPI version to 3.0; OpenMPI versions 1.6.5 and
lower are no longer supported (#3236)
* Fix `Integrator.set_isotropic_npt()`: remove the silent conversion of
the incorrect input parameter `direction=[0,0,0]` to `[1,1,1]` in the
core; the function now throws an exception for fixed-volume boxes;
this change is unlikely to break pypresso scripts since not providing
a value to `direction` or providing `[1,1,1]` were the two standard
ways to set up a box with all directions allowed to rescale (#3253)
* Fix `Integrator.set_vv()`: this function failed to set the velocity
Verlet integrator if the NPT integrator was active; this is now
resolved (#3274)
* Fix the random segmentation fault triggered by the removal of a
particle with a bond or a virtual site relationship to another
particle (#3288)
* Fix `system.part.writevtk()`: the function now writes down all
particles when using `types="all"` (#3290)
* Disable the deprecated and broken ENGINE shear torque calculation
feature; the feature will be completely removed from the core in
the upcoming 4.2 release (#3277)
* Fix unit conversion for the LB fluid viscosity (#3287)
OBS-URL: https://build.opensuse.org/request/show/748973
OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python3-espressomd?expand=0&rev=9
108 lines
3.5 KiB
RPMSpec
108 lines
3.5 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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# 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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%endif
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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: 4.1.1
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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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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: %{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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%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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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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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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%setup -q -n %{pkgname}
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%build
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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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%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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# 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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%changelog |