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@akohlmey akohlmey released this May 15, 2019 · 899 commits to master since this release

Changes since patch release 30 April 2019:

  • New pair style drip for dihedral-angle-corrected registry-dependent interlayer potential (DRIP): PR #1453 (Mingjian Wen, U Minnesota)
  • New pair style e3b for adding option to model the E3B water potential: PR #1428 (Steven E. Strong, U Chicago)
  • Update to USER-COLVARS package to version 2019-04-26: PR #1438 (Giacomo Fiorin on behalf of the colvars project and their contributors)
  • correct restart settings, coeff requirements, and element map process for several interlayer potentials so that segmentation faults and incorrect input are avoided: PR #1456 (Axel Kohlmeyer, Temple U)
  • 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: PR #986, (Cyril Falvo Université Paris Sud) PR #1452 (Axel Kohlmeyer, Temple U)
  • update to SPIN package to add cubic anisotropy to fix precession/spin and some documentation cleanups: PR #1457 (Julien Tranchida, SNL)
  • update to USER-INTEL package to enable use of the package with -DLAMMPS_BIGBIG and some other small updates and corrections: PR #1458 (W. Michael Brown, Intel Corp.)
  • small improvements to cmake for added consistency: PR #1450, PR #1444 (Axel Kohlmeyer, Temple U)
  • KOKKOS improvements and fixes: PR #1451, PR #1364 (Stan Moore SNL, Richard Berger U Temple)
  • allow to switch thermo output back from variable computed time step to evenly spaced: PR #1446 (Eugen Rožić, UCL)
  • add option to use variable computed time steps for fix print: PR #1449 (Axel Kohlmeyer, Temple U)
  • documentation updates: PR #1455 (Steve Plimpton, SNL), #1448 (Axel Kohlmeyer, Temple U)

Backward compatibility notices:

  • 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.
  • most of the interlayer potential pair styles have now stricter checks as for what pair_coeff syntax and settings are allowed.
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