Revisions of lammps
- 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
- generify used mpi version
- 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
- 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
- fix python install for openSUSE Factory
- enable GPU support via OpenCL - added 30b482975a6a29db2265b44c4f27d6293eacb72f.patch
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