Changelog for
python3-espressomd-4.0.2-2.57.x86_64.rpm :
* Tue Apr 30 2019 junghansAATTvotca.org- 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)
* Fri Jan 25 2019 junghansAATTvotca.org- Version bump to 4.0.1
* Many small bugfixes- Drop 2255.patch, 2259.patch and 2265.patch - merged upstream
* Fri Sep 28 2018 junghansAATTvotca.org- added change from request #639007 - rename package to python3-espressomd - install COPYING for all packages - change license to GPL-3.0-or-later - added sonum define
* Fri Sep 07 2018 junghansAATTvotca.org- Version bump to 4.0.0- Rename pacakge to python-espressomd- Dropped 1830.patch - merged upstream- Dropped doc package - under rework in 4.0.0- New features: - Reaction ensemble methods for the modelling of chemical reactions, including constant pH and Wang-Landau schemes. - Polarisable particles via the Drude-oscillator scheme. - Steepest-descent energy minimization scheme. - Methods for active particles (swimmer_reaction, dipolar swimmers). - GPU-accelerated P3M method for electrostatic interactions. - GPU-accelerated direct summation and Barnes-Hutt schemes for dipolar interactions under open boundary conditions. - Support for the electrostatic and magnetostatics method provided by the ScaFaCoS library. - Immersed boundary method for soft immersed objects in an LB fluid. - Virtual sites acting as inertialess tracers in an LB fluid usable as part of the immersed boundary method or independently. - New bonded quartic and Coulomb interactions. - Possibility to tune the skin parameter. - Support for saving to the h5md file format for molecular dynamics data. - Connection to the MD Analysis Python package. - A rotate_system command was added, which rotates the particle positions around the system’s center of mass.- Added 2255.patch to fix numpy issue on i586- Added 2259.patch to fix numpy issue on big-endian platforms- Added 2265.patch to fix test on i586
* Mon Feb 12 2018 junghansAATTvotca.org- add 1830.patch to fix install- update version 3.3.1+git20180203.f74064d
* many many small fixes
* support for newer cython
* Wed Oct 25 2017 junghansAATTvotca.org- adapt to new openlmi package - source mpivars.h during build
* Wed Feb 01 2017 adam.majerAATTsuse.de- use individual libboost-
*-devel packages instead of boost-devel
* Thu Sep 29 2016 jengelhAATTinai.de- RPM group fixup
* Wed Aug 03 2016 junghansAATTvotca.org- switched to cmake build-system- build python module- dropped header as they are for internal use only- dropped pkg-config files as nothing depends on libs yet- update version 3.3.1+git20160803.6ed0518.tar.gz
* overhaul of buildsystem
* many many small fixes
* Sun Jun 26 2016 iAATTmarguerite.su- fix boo#985147
* there\'s a commit that removed redefinition of malloc and realloc which fixed build for gcc 6. but it\'s too hard to cherry pick, so update to the latest git version is a good idea- there\'s no --without-mpi option left in configure.ac, so \"-openmpi\" sub-package is meaningless now (everything has openmpi support) and since there\'s no two main packages any more, \"-common\" sub-package is also meaningless now (and it doesn\'t contains data), merged.- add sub-package: \"-devel\", \"libEspresso0\", \"libEspressoTcl0\"- add generate_headers.rb to gather those .hpp that\'re really used into \"-devel\" sub-package- create pkgconfig files- add some texlive BuildRequires to build pdf documentation.- update version 3.3.1+git20160622.6aa229c:
* added edge statistics for meshes used by object-in-fluid
* added pos_folded property
* Adapted simple LB tests to current interface.
* system.part.writevtk()
* redesigned exclusions and added slice input
* Scafacos: Add long range energy to correct place in energy data structure
* Correction to scafacos energy calculation: Check cutoff in near field contrib
* Scafacos: Sort out conditional compilation and cython includes
* Scafacos: methods shared between electrostatics and dipolar calculations
* Sun Nov 08 2015 p.drouandAATTgmail.com- Update to version 3.3.1
* A lot of changes; please read the NEWS file
