python3-espressomd

rpm/python3-espressomd

SHA256

Fork 0

forked from pool/python3-espressomd

Commit Graph

Author	SHA256	Message	Date
Matej Cepl	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	2018-10-16 08:05:48 +00:00

Author

SHA256

Message

Date

Matej Cepl

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

2018-10-16 08:05:48 +00:00

1 Commits