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@akohlmey akohlmey released this Aug 6, 2019 · 91 commits to master since this release

This is a special edition stable release on occasion of the bi-annual LAMMPS users workshop on August 13-15 2019 in Albuquerque. Below is a list of major changes since the last stable release 5 June 2019:

General changes:

  • further tweaks, refactoring, and improvements to building LAMMPS with CMake
  • refactoring of header file handling for improved consistency and removal of cross dependencies
  • refactoring of include keyword processing to lift some limitations and to enable KIM simulator models (see below)

No new packages

Updates for packages:

  • major update of the KIM package to use KIM-API v2.1.x with support for Simulator models and new commands to generate variables for transparent unit conversion in input files
  • optimizations and corrections to the KOKKOS packages, especially when used with CUDA, update of KOKKOS library included in LAMMPS to version 2.9.0
  • updates and bugfixes of the USER-COLVARS package bringing it up to version 2019-08-05
  • new PPPM and Ewald solvers for electric dipoles and nuclear spins
  • optimizations and improvements to pair style and computes in the SNAP package
  • updates, bugfixes and portability improvements for USER-PLUMED package (supports plumed 2.5.2)
  • update to USER-CGDNA package in preparation of supporting an RNA coarse grain force field
  • new keyword hybrid/pair for compute pressure
  • new compute gyration/shape to compute eigenvalues and shape parameters from gyration radius tensor
  • new compute momentum command

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

Backward compatibility notices:

  • SNAP parameter files that contain the diagonalstyle keyword will generate an error. Solution is to remove the diagonalstyle keyword
  • changes in the pair_coeff syntax breaks backward compatibility with inputs using USER-CGDNA. pair style oxdna2/stk has been removed and aliased to oxdna/stk
  • restart files using bonded hybrid styles from older LAMMPS versions will not be readable
  • the KOKKOS package command keyword gpu/direct was renamed to cuda/aware
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