Revisions of lammps

Christoph Junghans's avatar Christoph Junghans (cjunghans) accepted request 782245 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 63)
Version bump to v20200303
buildservice-autocommit accepted request 744757 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 62)
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buildservice-autocommit accepted request 724135 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 59)
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buildservice-autocommit accepted request 708182 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 57)
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Christoph Junghans's avatar Christoph Junghans (cjunghans) accepted request 708181 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 56)
- bump version to 20190605 (stable)
  * General changes:
    + further tweaks and improvements to building LAMMPS with CMake.
    + improved error messages
    + refactoring of Install.py scripts in the lib folders to use the argparse module
   + better checking for style compatibility with suffixed styles
 * New packages:
   + USER-YAFF providing styles for force fields using QuickFF used for simulation of MOFs
   + USER-ADIOS package to provide Exascale compatible I/O support for dump files through the ADIOS v2.x library
 * Updates for packages:
   + consolidation of "soft" pair styles in USER-FEP package and addition of CLASS2 pair style variants.
   + KOKKOS package bugfixes and enhancements (Stan Moore, SNL)
   + new generalized pair style granular (Dan S. Bolintineanu, Ishan Srivastava, Jeremy B. Lechman, SNL)
   + new pair style drip for dihedral-angle-corrected registry-dependent interlayer potential (DRIP)
   + new pair style e3b for adding option to model the E3B water potential (Steven E. Strong, U Chicago)
   + new fix style electron/stopping for modeling energy loss through interactions high speed atoms with electrons
   + update to USER-COLVARS package to version 2019-04-26
   + update of the KIM package to use KIM-API v2.0 (Ryan Elliot, UMN)
   + update to USER-INTEL package to enable use of the package with -DLAMMPS_BIGBIG
   + update to USER-PTM package. examples added, license info updated, documentation updates (Peter Larsen, MIT)
   + updates and additions to the SPIN package (Julien Tranchida, SNL)
   + updates to hyper-dynamics support (Steve Plimpton, SNL)
   + updates, improvements, and bugfixes to fix bond/react (Jake Gissinger, U Colorado)
   + bugfix/refactoring of REBO pair style to correctly implement what is advertised in the documentation.
- enable support for kim through kim-api package
buildservice-autocommit accepted request 657604 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 55)
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Christoph Junghans's avatar Christoph Junghans (cjunghans) accepted request 657587 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 53)
- bump version to 20181212 (12Dec2018 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
buildservice-autocommit accepted request 631123 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 52)
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Christoph Junghans's avatar Christoph Junghans (cjunghans) committed (revision 51)
Christoph Junghans's avatar Christoph Junghans (cjunghans) accepted request 630993 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 50)
- 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
buildservice-autocommit accepted request 592170 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 49)
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Christoph Junghans's avatar Christoph Junghans (cjunghans) accepted request 592169 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 48)
- bump version to 20180316 (stable)
- many little bugfxes: http://lammps.sandia.gov/bug.html
  * A potentially harmful bug was found and fixed in the pair_style reax/c command
- Added 858.patch to fix return value on ppc64
buildservice-autocommit accepted request 584539 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 47)
baserev update by copy to link target
Christoph Junghans's avatar Christoph Junghans (cjunghans) accepted request 584538 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 46)
- bump version to 20180308
- many little bugfxes: http://lammps.sandia.gov/bug.html
  * Various small changes and bug fixes in preparation for a new stable version release
buildservice-autocommit accepted request 583108 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 45)
baserev update by copy to link target
Christoph Junghans's avatar Christoph Junghans (cjunghans) accepted request 583107 from Christoph Junghans's avatar Christoph Junghans (cjunghans) (revision 44)
- bump version to 20180222
- many little bugfxes: http://lammps.sandia.gov/bug.html
  * added a pair lj/cut/coul/wolf command to enable Wolf treatment of Coulombic
  * added a new USER-MOFFF package which is an implementation of the MOF-FF (MOF force field)
  * added a new pair_style ufm command
Displaying revisions 21 - 40 of 83
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