Commits · 704207f3c8dcac356301368de9d9c469d48b6d2f · 郑智淋 / lammps · GitLab

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Feb 27, 2020
- Finalize Kokkos on error exit · 704207f3
  Stan Moore authored Feb 27, 2020
  
  704207f3
- Merge pull request #1894 from stanmoore1/kk_snap_chunk · 7bd32152
  Axel Kohlmeyer authored Feb 26, 2020
  7bd32152
- Merge pull request #1905 from akohlmey/compute-pair-neigh-request · ba560bc9
  Axel Kohlmeyer authored Feb 26, 2020
  ba560bc9
- re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only · 275626a1
  Axel Kohlmeyer authored Feb 26, 2020
  
  275626a1
- Keep original chunksize value set by user in case atom count changes · 49b07a23
  Stan Moore authored Feb 26, 2020
  
  49b07a23
Feb 26, 2020
- Merge pull request #1900 from akohlmey/couple-lammps-plugin · a828facb
  Axel Kohlmeyer authored Feb 26, 2020
  a828facb
- Merge pull request #1901 from stanmoore1/compea_neigh · 37e6fd1b
  Axel Kohlmeyer authored Feb 26, 2020
  37e6fd1b
- Merge pull request #1899 from agiliopadua/thole · dcb83d41
  Axel Kohlmeyer authored Feb 26, 2020
  dcb83d41
- Merge pull request #1896 from pmla/user-ptm-group-fix · e7665180
  Axel Kohlmeyer authored Feb 26, 2020
  e7665180
- more strict argument checking and initializing output data to zero · f81b963a
  Axel Kohlmeyer authored Feb 26, 2020
  
  f81b963a
- add explanation of use of group2 and document effect of compute group · c92378ea
  Axel Kohlmeyer authored Feb 26, 2020
  
  c92378ea
- need to set single_enable to 0 after single() was removed · 526c9a54
  Axel Kohlmeyer authored Feb 26, 2020
  
  526c9a54
- remove trailing whitespace · 91c31da5
  Axel Kohlmeyer authored Feb 26, 2020
  
  91c31da5
- complete documentation for LAMMPS plugin coupling example · e87b3a21
  Axel Kohlmeyer authored Feb 25, 2020
  
  e87b3a21
- Merge pull request #1892 from sef43/master · e083f38c
  Axel Kohlmeyer authored Feb 25, 2020
  e083f38c
- Merge pull request #1897 from akohlmey/user-sdpd-atom-style-check · 958d5ca0
  Axel Kohlmeyer authored Feb 25, 2020
  958d5ca0
- add example to COUPLE folder demonstrating loading LAMMPS as a plugin. · 4180b4a7
  Axel Kohlmeyer authored Feb 25, 2020
  
  4180b4a7
- Change compute entropy/atom to use occasional neigh list · eb51511d
  Stan Moore authored Feb 25, 2020
  
  eb51511d
- typo · 1fc4dc15
  pmla authored Feb 25, 2020
  
  1fc4dc15
- added group2ID · 7acba458
  pmla authored Feb 25, 2020
  
  7acba458
- Delete fix_propel_self.h · 00137765
  Agilio Padua authored Feb 25, 2020
  
  00137765
- Delete fix_propel_self.cpp · cdfb1d50
  Agilio Padua authored Feb 25, 2020
  
  cdfb1d50
Feb 25, 2020
- Added safeguard to thole pair styles · 6956dc1a
  Agilio Padua authored Feb 25, 2020
  
  6956dc1a
- fixed group selection · 3168c111
  pmla authored Feb 25, 2020
  
  3168c111
- add check for required atom properties to USER-SDPD · bf626469
  Axel Kohlmeyer authored Feb 25, 2020
  
  bf626469
- Moved the chunking keyword to pair_snap.rst · 4ed1b4c3
  Aidan Thompson authored Feb 24, 2020
  
  4ed1b4c3
- Small doc tweak · 7ee39416
  Stan Moore authored Feb 24, 2020
  
  7ee39416
- Update docs · 406ead64
  Stan Moore authored Feb 24, 2020
  
  406ead64
- Make Kokkos pair_snap chunksize user-settable · 1b7a8d88
  Stan Moore authored Feb 24, 2020
  
  1b7a8d88
Feb 23, 2020
- update the internal timeout clock across replica when we stop parallel tempering · f1ad4ed6
  Axel Kohlmeyer authored Feb 23, 2020
  
  f1ad4ed6
- apply timeout bugfix to temper variants in USER-MISC · c3fc680c
  Axel Kohlmeyer authored Feb 23, 2020
  
  c3fc680c
- cosmetic changes · d226f5d0
  Axel Kohlmeyer authored Feb 23, 2020
  
  d226f5d0
- temper timeout synchronization fix · 35483a95
  Steve Farr authored Feb 22, 2020
  
  35483a95
Feb 19, 2020
- Merge pull request #1886 from mariellaippolito/master · 7434267f
  Axel Kohlmeyer authored Feb 18, 2020
  7434267f
Feb 18, 2020
- Merge pull request #1885 from akohlmey/remove-cpp11-check · be847dc1
  Axel Kohlmeyer authored Feb 18, 2020
  be847dc1
- Update package build docs for building the USER-QMMM package · 012dce93
  Axel Kohlmeyer authored Feb 18, 2020
  
  012dce93
- more lib compilation updates · cc3a7c37
  mariella ippolito authored Feb 18, 2020
  
  cc3a7c37
- Updated · 36458a95
  mariella ippolito authored Feb 18, 2020
  
  36458a95
- more lib compilation updates · 387a2831
  mariella ippolito authored Feb 18, 2020
  
  387a2831
- Upfated Makefile.foo inside lib/qmmm · 82b57bd3
  mariella ippolito authored Feb 18, 2020
  
  82b57bd3

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