python3-espressomd/python3-espressomd.changes

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Fri Nov 15 16:24:45 UTC 2019 - Christoph Junghans <junghans@votca.org>

- Version bump to 4.1.1
  * Restore checkpointing mechanism for the steepest descent and NPT
    integrators, LB and NPT thermostats (#3245)
  * Increase the minimum MPI version to 3.0; OpenMPI versions 1.6.5 and
    lower are no longer supported (#3236)
  * Fix `Integrator.set_isotropic_npt()`: remove the silent conversion of
    the incorrect input parameter `direction=[0,0,0]` to `[1,1,1]` in the
    core; the function now throws an exception for fixed-volume boxes;
    this change is unlikely to break pypresso scripts since not providing
    a value to `direction` or providing `[1,1,1]` were the two standard
    ways to set up a box with all directions allowed to rescale (#3253)
  * Fix `Integrator.set_vv()`: this function failed to set the velocity
    Verlet integrator if the NPT integrator was active; this is now
    resolved (#3274)
  * Fix the random segmentation fault triggered by the removal of a
    particle with a bond or a virtual site relationship to another
    particle (#3288)
  * Fix `system.part.writevtk()`: the function now writes down all
    particles when using `types="all"` (#3290)
  * Disable the deprecated and broken ENGINE shear torque calculation
    feature; the feature will be completely removed from the core in
    the upcoming 4.2 release (#3277)
  * Fix unit conversion for the LB fluid viscosity (#3287)


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Tue Apr 30 18:06:33 UTC 2019 - Christoph Junghans <junghans@votca.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)

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Fri Jan 25 16:28:37 UTC 2019 - Christoph Junghans <junghans@votca.org>

- Version bump to 4.0.1 
  * Many small bugfixes
- Drop 2255.patch, 2259.patch and 2265.patch - merged upstream

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Fri Sep 28 23:13:13 UTC 2018 - Christoph Junghans <junghans@votca.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

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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

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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

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Wed Oct 25 12:43:08 UTC 2017 - junghans@votca.org

- adapt to new openlmi package - source mpivars.h during build

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Wed Feb  1 10:36:28 UTC 2017 - adam.majer@suse.de

- use individual libboost-*-devel packages instead of boost-devel

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Thu Sep 29 13:46:20 UTC 2016 - jengelh@inai.de

- RPM group fixup

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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

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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

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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

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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

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Fri Feb  7 17:41:18 UTC 2014 - junghans@votca.org

- build openmpi and non-mpi version

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Tue Feb  4 18:59:10 UTC 2014 - junghans@votca.org

- initial commit