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Patch release 14 December 2021

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@akohlmey akohlmey released this 14 Dec 22:18
· 10129 commits to develop since this release
patch_14Dec2021
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akohlmey Axel Kohlmeyer
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Learn about vigilant mode.
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Learn about vigilant mode.

Changes since the 27 October 2021 patch release:

  • Update bundled copy of the Kokkos library to version 3.5.0 (Stan Moore, SNL and the Kokkos developers) PR #3019, PR #3053
  • Allow GPU package pair styles to be used with newton_pair on (Trung Nguyen, Northwestern) PR #2867
  • New update to delete_atoms porosity so that atoms can now be selected by region and group (Steve Plimpton, SNL) PR #2984
  • New pair style sw/mod providing an empirically modified Stillinger-Weber potential suitable for compounds like MoS2 (Jin-Wu Jiang, Shanghai University, Wengen Ouyang, Wuhan University) PR #3041
  • New pair style nm/cut/split and bond style fene/nm for coarse grain polymer models (Joseph Dietz, Robert Hoy, USF) PR #2958
  • Support for binary native dump files for read_dump and rerun (Lixin Sun, Harvard) PR #3054, PR #3059
  • Update included fmtlib sources to version 8.0.1 (Richard Berger and Axel Kohlmeyer, Temple U) PR #2809
  • Refactoring of access to lists of computes, fixes and regions that do not require access to internal data structures (Axel Kohlmeyer, Temple U) PR #3001
  • Refactoring of data file section reading and writing for fixes for more consistency and simpler, more intuitive input (Axel Kohlmeyer, Temple U) PR #3012
  • Updated singularity container definition files for building LAMMPS (Richard Berger, Temple U) PR #3043
  • Added labels "slow" and "unstable" to some unit tests run with ctest so they can be easily excluded (Richard Berger, Temple U) PR #3033
  • Improved support for multi-configuration builds (required on Windows) and passing settings to external projects (Axel Kohlmeyer, Temple U) PR #2940
  • Many small bug fixes, minor code improvements, and coding style, build system, documentation, formatting updates (multiple authors) PR #3011, PR #3013, PR #3014, PR #3015 , PR #3017, PR #3020, PR #3027, PR #3032, PR #3034, PR #3040, PR #3044, PR #3049, PR #3055, PR #3056, PR #3058

Backward compatibility notices:

  • delete_atoms porosity requires a group as an additional argument
  • The CC.Lebedeva interlayer potential file has been updated. It now uses by default parameters for "normal" conditions. The previous default parameters are tuned for high-pressure conditions and available when using "C1" instead of "C" as element.
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