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@akohlmey akohlmey released this Aug 2, 2019 · 118 commits to master since this release

Changes since patch release 19 July 2019:

  • Implement native LAMMPS support for KIM simulator models and multiple improvements in the KIM package. Update to KIM API 2.1.x, Ryan Elliot, Ellad Tadmor (UMN) Axel Kohlmeyer (Temple U), PR #1440
  • major cleanup of include file ordering and removal/cleanup of how includes are used in headers. Added a file describing the current policy. Axel Kohlmeyer (Temple U), PR #1542, plus related bugfixes PR #1599, PR #1605
  • a more robust version of handling the atom exchange data buffer size, Steve Plimpton (SNL), PR #1556
  • bugfix in restart handling of bond, angle, dihedral, improper hybrid styles to correctly restart tabulated styles. Axel Kohlmeyer (Temple U), PR #1584
  • bugfix for communication issue in a couple of interlayer potentials. reorganization of the corresponding folder with examples, Wengen Ouyang (Tel Aviv U) PR #1606
  • bugfixes for USER-COLVARS and update to version 2019-08-01, Giacomo Fiorin (NIH and Temple U) and several collaborators PR #1607
  • multiple bugfixes for USER-INTEL package, Mike Brown (Intel Corp.) PR #1610, PR #1608
  • multiple bugfixes for code in the KOKKOS package, Stan Moore (SNL), Alfredo Metere (LLNL), Denis Taniguchi (Newcastle U), PR #1580, PR #1587
  • various CMake bugfixes and improvements, Axel Kohlmeyer (Temple U), PR #1588, PR #1592, PR #1601
  • derive default communication cutoff from bond length based heuristics, if not pair style is active and the cutoff is not explicitly given. warn, if heuristic cutoff is larger than current or when explicitly set cutoff is overridden by pair style based cutoff (which is a hard requirement), Axel Kohlmeyer (Temple U) Steve Plimpton (SNL), PR #1581
  • new keyword hybrid/pair for compute pressure, Alain Dequidt Julien Devemy (U Clermond-Ferrand) PR #1511
  • new compute gyration/shape to compute eigenvalues and shape parameters from gyration radius tensor. Evangelos Voyiatzis (Royal DSM), PR #1583
  • new compute momentum command, Rupert Nash (EPCC), PR #1529
  • add support for timer timeout to "temper" commands, Axel Kohlmeyer (Temple U) PR #1604
  • multiple minor bugfixes and code or documentation improvements, Adrian Diaz (U Florida) PR #1576 , Jake Gissinger (U Colorado), PR #1548, Michal Kansky (Jagiellonian U) PR #1512, Axel Kohlmeyer (Temple U) PR #1592 #1605, Stan Moore (SNL) PR #1597, Richard Berger (Temple U) PR #1599 Evangelos Voyiatzis (Royal DSM) PR #1611, E. Anne Gunn (Sheridan College) PR #1603

Backward compatibility notice:

  • 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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