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Patch release 24 December 2020

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@akohlmey akohlmey released this 24 Dec 15:33
patch_24Dec2020
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akohlmey Axel Kohlmeyer
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Changes since the patch release 30 November 2020:

  • Add temperature-grouped Nose-Hoover thermostat for Drude polarizable models (Zheng Gong, ENS de Lyon) PR #2483
  • Refactor installation of the LAMMPS python module to follow the Python package conventions more closely (Richard Berger, Temple U), PR #2521
  • Add multi style neighbor list support for granular particles (Joel Clemmer, SNL and Ishan Srivastava, LBL) PR # 2423
  • Performance tweaks for KOKKOS package (Stan Moore SNL) PR #2517
  • Add support for logical operators with constraints for fix bond/react (Jake Gissinger, NASA) PR #2504
  • Add a "pair/only" keyword to the package command (or command line flag) for the KOKKOS and GPU package to conveniently allow for more efficient use of accelerators in certain cases (Stan Moore, SNL and Axel Kohlmeyer, Temple U) PR #2533
  • Add support for KIM-API v2.2.1 and additional unittests for KIM package and tools (Yaser Afshar, Ryan Elliot, UMN) PR #2518 & PR #2522
  • Add support for Plumed v2.7.0 (Axel Kohlmeyer, Temple U) PR #2542
  • New preset and workarounds/adjustments for compiling LAMMPS with the PGI/Nvidia compilers (Axel Kohlmeyer, Temple U), PR #2520
  • Various small updates and corrections (multiple authors) PR #2502, PR #2505, PR #2507, PR #2510, PR #2515, PR #2523, PR #2530, PR #2539

Backward compatibility notice:

  • The LAMMPS python module is now a folder with multiple python files instead of a single lammps.py file. Setting of environment variables for in-place use should be unchanged. For other installation/use cases, please check the manual.
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