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@akohlmey akohlmey released this Jun 4, 2019 · 144 commits to master since this release

Here is a list of major changes since the last stable release 12 December 2018:

General changes:

  • further tweaks and improvements to building LAMMPS with CMake.
  • improved error messages, e.g. when reading data files or when using optional styles, that are not installed
  • generation of the PDF version of the LAMMPS manual with Sphinx and pdflatex instead of txt2html and htmldoc (Evgenii Fetisov, PNNL).
  • 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 (Steven Vandenbrande, Ghent University)
  • USER-ADIOS package to provide Exascale compatible I/O support for dump files through the ADIOS v2.x library (Norbert Podhorszki, ORNL)

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) (Mingjian Wen, U Minnesota)
  • 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 (K. Avchaciov (Tartu U and U Helsinki) Risto Toijala (University of Helsinki) and others)
  • 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 and some other small updates and corrections: (W. Michael Brown, Intel Corp.)
  • 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. Added consistency check on potential files for AIREBO, REBO, AIREBO-M (Cyril Falvo Université Paris Sud)

In addition there are many small bug fixes, corrections for memory leaks, and memory management inconsistencies and general improvements.

Backward compatibility notices:

  • as announced with the last stable release, the packages REAX and MEAM are no longer included.
  • fixes atom/swap, deposit, and gcmc had incompatible changes to the restart handling, so those fixes cannot be restarted from restart files written by older versions of LAMMPS. If those fixes are not included or not restarted, restart files should remain backward compatible.
  • the syntax for pair style kim is changed with the update to KIM-API v2.0
  • the syntax of the pair_style snap command has changed by removing a redundant element specifier
  • pair style rebo no longer is compatible with the CH.airebo potential file, but now requires its own potential file CH.rebo. Tests are added to all AIREBO derived pair styles, that only compatible potential files are read in.
  • the moltemplate package is no longer bundled with LAMMPS. it can be installed with pip or downloaded from www.moltemplate.org
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