------------------------------------------------------------------- Tue Apr 30 18:06:33 UTC 2019 - Christoph Junghans - 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 16:28:37 UTC 2019 - Christoph Junghans - Version bump to 4.0.1 * Many small bugfixes - Drop 2255.patch, 2259.patch and 2265.patch - merged upstream ------------------------------------------------------------------- Fri Sep 28 23:13:13 UTC 2018 - Christoph Junghans - 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 7 15:36:54 UTC 2018 - junghans@votca.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 19:25:01 UTC 2018 - junghans@votca.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 12:43:08 UTC 2017 - junghans@votca.org - adapt to new openlmi package - source mpivars.h during build ------------------------------------------------------------------- Wed Feb 1 10:36:28 UTC 2017 - adam.majer@suse.de - use individual libboost-*-devel packages instead of boost-devel ------------------------------------------------------------------- Thu Sep 29 13:46:20 UTC 2016 - jengelh@inai.de - RPM group fixup ------------------------------------------------------------------- Wed Aug 3 17:54:16 UTC 2016 - junghans@votca.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 07:35:00 UTC 2016 - i@marguerite.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 8 21:57:37 UTC 2015 - p.drouand@gmail.com - Update to version 3.3.1 * A lot of changes; please read the NEWS file ------------------------------------------------------------------- Tue Aug 12 03:44:16 UTC 2014 - junghans@votca.org - version bumped to 3.3.0 - Highlights of this release include: - Calculation of the electrokinetic equations via the ELECTROKINETICS feature, - the Shan/Chen method for multi component lattice Boltzmann fluids, - the P3M and MMM1D methods can now be computed on a GPU, - ESPResSo now has a rudimentary Python interface. For a complete list of the changes in the release, please refer to: http://download.savannah.gnu.org/releases/espressomd/NEWS ------------------------------------------------------------------- Fri Feb 7 17:41:18 UTC 2014 - junghans@votca.org - build openmpi and non-mpi version ------------------------------------------------------------------- Tue Feb 4 18:59:10 UTC 2014 - junghans@votca.org - initial commit