forked from pool/python3-espressomd
factory
56 Commits
| Author | SHA256 | Message | Date | |
|---|---|---|---|---|
Dominique Leuenberger
|
036e6a6efc |
Accepting request 699890 from devel:languages:python:numeric
OBS-URL: https://build.opensuse.org/request/show/699890 OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/python3-espressomd?expand=0&rev=3 |
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Todd R
|
3b57a53ec2 |
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
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Dominique Leuenberger
|
8fdd452959 |
Accepting request 668739 from devel:languages:python:numeric
OBS-URL: https://build.opensuse.org/request/show/668739 OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/python3-espressomd?expand=0&rev=2 |
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Tomáš Chvátal
|
2acfcc6908 |
Accepting request 668734 from home:cjunghans:branches:devel:languages:python:numeric
- Version bump to 4.0.1 * Many small bugfixes - Drop 2255.patch, 2259.patch and 2265.patch - merged upstream OBS-URL: https://build.opensuse.org/request/show/668734 OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python3-espressomd?expand=0&rev=5 |
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Dominique Leuenberger
|
850392b74b |
Accepting request 642286 from devel:languages:python:numeric
- 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 - 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 - add 1830.patch to fix install - update version 3.3.1+git20180203.f74064d * many many small fixes * support for newer cython - adapt to new openlmi package - source mpivars.h during build - use individual libboost-*-devel packages instead of boost-devel - RPM group fixup - 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 - 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 - Update to version 3.3.1 * A lot of changes; please read the NEWS file - 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 - build openmpi and non-mpi version - initial commit OBS-URL: https://build.opensuse.org/request/show/642286 OBS-URL: https://build.opensuse.org/package/show/openSUSE:Factory/python3-espressomd?expand=0&rev=1 |
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| 4a6f936431 |
Accepting request 642129 from home:cjunghans:branches:devel:languages:python
- 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 - 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 - add 1830.patch to fix install - update version 3.3.1+git20180203.f74064d * many many small fixes * support for newer cython - adapt to new openlmi package - source mpivars.h during build - use individual libboost-*-devel packages instead of boost-devel - RPM group fixup - 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 - 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 - Update to version 3.3.1 * A lot of changes; please read the NEWS file - 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 - build openmpi and non-mpi version - initial commit OBS-URL: https://build.opensuse.org/request/show/642129 OBS-URL: https://build.opensuse.org/package/show/devel:languages:python:numeric/python3-espressomd?expand=0&rev=1 |
