forked from pool/python3-espressomd
Accepting request 699758 from home:cjunghans:branches:devel:languages:python:numeric
- 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
This commit is contained in:
Todd R
Git OBS Bridge
parent
2acfcc6908
commit
3b57a53ec2
@ -1,3 +0,0 @@
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version https://git-lfs.github.com/spec/v1
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oid sha256:17b7268eeba652a77f861bc534cdd05d206e7641d203a9dd5029b44bd422304b
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size 25793301
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3
espresso-4.0.2.tar.gz
Normal file
3
espresso-4.0.2.tar.gz
Normal file
@ -0,0 +1,3 @@
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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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@ -1,3 +1,44 @@
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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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- Version bump to 4.0.2
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*Corrections for bugs that may harm simulation results:
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* A sign error in tabulated interactions was corrected such that
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the force equals the negative gradient of the potential.
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(#2519,2520)
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* The flow field of the CPU lattice-Boltzmann implementation was
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deleted when aspects of the molecular dynamics cell grid were
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changed; E.g., when interactions, the skin or the parallelization
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setup were changed. ESPResSo now terminates with an error, when this
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happens. To avoid this, please setup the CPU lattice-Boltzmann after
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all other aspects of the system. The GPU LB is not affected in the
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4.0 release, but was affected in the current development branch.
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(#2728, #2736)
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* Corrected the force acting on LB Boundaries for the case of
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agrid and density not equal to 1 (#2624).
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* Corrected the cutoff calculation for the soft sphere interaction. In
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the previous implementation, the offset parameter was ignored.
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(#2505)
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* The "three point coupling" of particles to the lattice-Boltzmann
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method has been removed. While it works in most environments, for
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some compilers the calculation gives wrong values. This is likely
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caused by undefined behavior. A corrected implementation is
|
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available in ESPResSo's development branch. It cannot be safely
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backported to 4.0.2, because the code has diverged too far. (#2516,
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#2517) Users who did not explicitly activate this coupling via
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couple="3pt" are not affected.
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* The velocity of existing particles was changed when setting or
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changing the simulation time step (#2480)
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* Further changes:
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* Fixed the electrokinetic Python interface (#2486)
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* Correction to the installation instructions for mac (#2510)
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* Corrected file permissions (#2470)
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* Minor corrections and extensions to the test suite (#2477, #2552)
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* Fixed a dead-lock in the dipolar Barnes Hutt method on the GPU for
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recent NVIDIA cards such as RTX 2080 (#2719).
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* Restored Mayavi visualizer's API-compatibility with OpenGL
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visualizer (#2751)
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-------------------------------------------------------------------
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Fri Jan 25 16:28:37 UTC 2019 - Christoph Junghans <junghans@votca.org>
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@ -32,7 +32,7 @@
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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: 4.0.1
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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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@ -74,7 +74,7 @@ Group: System/Libraries
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This package provides shared libraries for ESPResSo.
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%prep
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%setup -q -n %{pkgname}-%{version}
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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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@ -86,26 +86,18 @@ source %{_libdir}/mpi/gcc/%{mpi_implem}/bin/mpivars.sh
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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 %{?_smp_mflags}
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%make_jobs
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%install
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make -C build install DESTDIR=%{buildroot}
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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/2468
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%ifarch ppc64 ppc64le
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%global testargs ARGS='-E npt'
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%endif
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# https://github.com/espressomd/espresso/issues/2469
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%ifarch aarch64
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%global testargs ARGS='-E analyze_gyration_tensor'
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%endif
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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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