forked from pool/python3-espressomd
f05e7b8e0b
- Update to 4.1.2:
- The interface has not been changed between ESPResSo 4.1.1 and
4.1.2.
- General corrections and improvements:
- Remove correlation between the rotational noise and
translational noise in the Langevin thermostat (#3355)
- Fix a bug that may cause the wrong temperature to be set by
the Langevin and DPD thermostats in the first time step
after the system was altered from the Python level, e.g.,
by changing particles or interactions (#3341)
- Fix a bug that caused the DPD thermostat to generate an
incorrect velocity distribution when used together with the
Langevin thermostat (#3352)
- Fix a bug in MMM2D and ELC with potential boundary
conditions, where one of the correction factors was
over-counted resulting in wrong energies (#3310)
- Fix a bug that caused the wrong bonds to be deleted when
removing particles from the system (#3356)
- Fix an ambiguity in `ParticleSlice`: the values in the
square brackets refer to particle ids, not array indices
(#3367). This means the ill-defined syntax
`system.part[0:-1]` is no longer valid. See the User Guide
section on Setting up particles for more information.
- Remove the mass prefactor in the `ComForce` observable and
use the correct Particle ids in the
`ParticleAngularVelocities` and `ParticleBodyVelocities`
observables (#3380)
- Fix a rounding error that caused debug builds of ESPResSo
running with multiple MPI threads to crash when a particle
was placed exactly on the boundary between two cells
OBS-URL: https://build.opensuse.org/request/show/764818
OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python3-espressomd?expand=0&rev=11
112 lines
3.5 KiB
RPMSpec
112 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) 2020 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%{?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: 4.1.2
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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: %{mpiver}-devel
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BuildRequires: gsl-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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# 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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-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
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