Revisions of lammps

Dominique Leuenberger's avatar Dominique Leuenberger (dimstar_suse) accepted request 805357 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 16)
- fix build on ppc64le by enabling gnu extensions, see
  [gh#lammps/lammps#2079], this is a bug in older version of the
  ocl package, compare [GCC#58241].
- gcc flags an issue on leap 15.1 that is a false positive, see
  [gh#lammps/lammps#2078], so disabling lammps custom no optimzation 
  flags, using disable_noopt.patch
- bump version to 20200505 (patch)
  - update of the bundled Kokkos library to version 3.1 (Stan
    Moore and the Kokkos developers, SNL) [gh#lammps/lammps#2004],
    [gh#lammps/lammps#2054]
  - new Kokkos styles compute orientorder/atom and coord/atom and
    some related bugfixes/improvements (Stan Moore, SNL)
    [gh#lammps/lammps#1895], [gh#lammps/lammps#1902],
    [gh#lammps/lammps#1906], [gh#lammps/lammps#2033]
  - new fix accelerate/cos and compute viscosity/cos in USER-MISC
    as yet another method to compute viscosity (Zheng Gong, École
    normale supérieure de Lyon) [gh#lammps/lammps#2019]
  - update of the polymorphic pair style with bug fixes and a new
    feature (Xiaoweng Zhou, SNL) [gh#lammps/lammps#2000]
  - added option to create a dummy fix as a placeholder early in
    an input to guarantee placement at the top of the list of
    fixes. (Steve Plimpton, SNL) [gh#lammps/lammps#1760]
  - update to fix bond/react to allow using equal style variables
    a probability input (Wolfgang Verestek, U Stuttgart)
    [gh#lammps/lammps#2013]
  - small update to internal commands in kim_interactions to
    improve KIM simulator model handling (Ronald Miller Carleton
    U, Ryan S. Elliott U Minn), [gh#lammps/lammps#2014]
  - many small fixes and updates to source code (mainly for the
    KOKKOS package), cmake scripts, and documentation to address
    issues with recent changes and minor long-standing issues.
    (multiple authors) [gh#lammps/lammps#2003],
    [gh#lammps/lammps#2006], [gh#lammps/lammps#2010],
    [gh#lammps/lammps#2015], [gh#lammps/lammps#2022],
    [gh#lammps/lammps#2023], [gh#lammps/lammps#2026],
    [gh#lammps/lammps#2027], [gh#lammps/lammps#2030],
    [gh#lammps/lammps#2032], [gh#lammps/lammps#2035],
    [gh#lammps/lammps#2036], [gh#lammps/lammps#2041],
    [gh#lammps/lammps#2043], [gh#lammps/lammps#2044],
    [gh#lammps/lammps#2045], [gh#lammps/lammps#2046],
    [gh#lammps/lammps#2047], [gh#lammps/lammps#2048],
    [gh#lammps/lammps#2049], [gh#lammps/lammps#2051],
    [gh#lammps/lammps#2053], [gh#lammps/lammps#2055]
- enable kokkos and OpenMP
Dominique Leuenberger's avatar Dominique Leuenberger (dimstar_suse) accepted request 744757 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 14)
- generify used mpi version
Dominique Leuenberger's avatar Dominique Leuenberger (dimstar_suse) accepted request 657604 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 11)
- bump version to 20181212 (stable)
  * general:
    + major improvements to building LAMMPS with CMake.
    + significant consolidation and improved consistency of the manual after the refactoring for the last stable release
    + reduced risk of memory/buffer overflows by replacing most uses of sprintf() by snprintf()
  * new packages
    + USER-PLUMED package with a native interface (no more patching)
    + USER-SDPD package for smoothed dissipative particle dynamics (SDPD)
    + USER-PTM package for polyhedral template matching analysis to characterize local structure
    + new kspace style scafacos, which interfaces to the ScaFaCoS library of long-range coulomb solvers.
  * updates for packages:
    + USER-COLVARS: updates and bugfixes
    + REPLICA: added support for (local and global) hyperdynamics
    + KOKKOS: updated Kokkos library, added several KOKKOS versions of styles from the GRANULAR package
    + USER-INTEL: updates, bugfixes and improved support for using
    + USER-MISC: new styles, compute pressure/cylinder, fix ffl (fast forward langevin), bugfixes and improvements
    + Many small bugfixes, corrections for memory leaks and memory management inconsistencies and general improvements.
  * Backward compatibility notices:
    + the command line flags -restart and -r are no longer available. 
    + the naming conventions for the group name of groups maintained by fix bond/react have changed. 
    + pair styles in the USER-SPH package no longer support Pair::single().
    + the meaning of the sign of mu in fix atom/swap has been reversed to be consistent with usual conventions.
    + the default installation prefix for CMake based compilation has been changed from /usr/local to $HOME/.local
Dominique Leuenberger's avatar Dominique Leuenberger (dimstar_suse) accepted request 631123 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 10)
- bump version to 20180822 (stable)
  * New CMake option for building LAMMPS and all of its packages, as an alternative to traditional make
  * Restructured documentation
  * DEM polygonal and polyhedron particles
  * new compute entropy/atom command
  * New SPIN package for modeling the dynamics of magnetic atomic spins
  * New fix bond/react command to enable simulation of one or more complex heuristic reactions
  * New USER-BOCS package
  * Fixes memory leaks caused when using the GPU package and OpenCL
  * Various other small updates and bugfixes
- drop 858.patch - merged upstream
Dominique Leuenberger's avatar Dominique Leuenberger (dimstar_suse) accepted request 567911 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 5)
- fix python install for openSUSE Factory
Dominique Leuenberger's avatar Dominique Leuenberger (dimstar_suse) accepted request 538873 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 4)
- enable GPU support via OpenCL
- added 30b482975a6a29db2265b44c4f27d6293eacb72f.patch
Displaying revisions 1 - 20 of 23
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