Commits · a766b6a901896e3cbda898e085145eee24adefaa · 郑智淋 / lammps · GitLab

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Jun 23, 2020
- make sure numbers for atoms outside the compute group are zero · a766b6a9
  Axel Kohlmeyer authored Jun 23, 2020
  
  a766b6a9
- Revert "must also reissue hybrid pair style commands after restarts" · 9aea4e50
  Axel Kohlmeyer authored Jun 23, 2020
  9aea4e50
- may only flag having restart info if all substyles support it · 2ace7ef8
  Axel Kohlmeyer authored Jun 23, 2020
  
  2ace7ef8
- must also reissue hybrid pair style commands after restarts · ddcc104d
  Axel Kohlmeyer authored Jun 23, 2020
  
  ddcc104d
- add restart and data file handling to pair style zbl · cc6371b0
  Axel Kohlmeyer authored Jun 23, 2020
  
  cc6371b0
- add tests for SNAP package · 66414067
  Axel Kohlmeyer authored Jun 23, 2020
  
  66414067
- single_enable and respa_enable may only be set if *all* styles support it. · fae96f07
  Axel Kohlmeyer authored Jun 23, 2020
  
  fae96f07
- need to move destruction of base per-atom properties back to atom.cpp so we... · 516a3179
  Axel Kohlmeyer authored Jun 22, 2020
  516a3179
- use atom id instead of local index to test per-atom data · ae0957bd
  Axel Kohlmeyer authored Jun 22, 2020
  
  ae0957bd
- Merge branch 'master' into test-updates · 13d56f3c
  Axel Kohlmeyer authored Jun 22, 2020
  
  13d56f3c
- Merge pull request #2181 from akohlmey/redo-msm-leak-fix · 5e118783
  Axel Kohlmeyer authored Jun 22, 2020
  5e118783
- Merge pull request #2180 from akohlmey/atomvec-deallocate-fix · 5291a461
  Axel Kohlmeyer authored Jun 22, 2020
  5291a461
- implement alternate version of MSM leak fix · 8d5a9ad4
  Axel Kohlmeyer authored Jun 22, 2020
  
  8d5a9ad4
- Revert "reorganize memory (de-)allocation and fix substantial memory leak in MSM" · afe6484c
  Axel Kohlmeyer authored Jun 22, 2020
  afe6484c
- ensure that per-arrays are only freed if the last atom style instance is deleted · 19825876
  Axel Kohlmeyer authored Jun 22, 2020
  
  19825876
- Merge pull request #2172 from weinbe2/fea-snap-yi-aosoa · 3fffe204
  Axel Kohlmeyer authored Jun 22, 2020
  3fffe204
- Whitespace tweak · b0dd93f0
  Stan Moore authored Jun 22, 2020
  
  b0dd93f0
Jun 22, 2020
- add test for atom style sphere · ab421230
  Axel Kohlmeyer authored Jun 21, 2020
  
  ab421230
- add missing linefeed · a98d03ee
  Axel Kohlmeyer authored Jun 21, 2020
  
  a98d03ee
Jun 20, 2020
- Fixed variable name to be more consistent with rest of code. · 55d6f1a3
  Evan Weinberg authored Jun 19, 2020
  
  55d6f1a3
- Merge pull request #2171 from athomps/orientorder-components-parity · f5a31fef
  Axel Kohlmeyer authored Jun 19, 2020
  f5a31fef
- Merge pull request #2169 from lammps/hyper-debug · 9f6b2e97
  Axel Kohlmeyer authored Jun 19, 2020
  9f6b2e97
- Merge pull request #2162 from akohlmey/collected-small-changes · 5148834d
  Axel Kohlmeyer authored Jun 19, 2020
  5148834d
- Port changes to Kokkos package · 641f9241
  Stan Moore authored Jun 19, 2020
  
  641f9241
- Merge branch 'master' of https://github.com/lammps/lammps into orientorder-components-parity · b218fc44
  Stan Moore authored Jun 19, 2020
  
  b218fc44
- convert input degrees to internal radians for create_atoms rotate · bb40613d
  Axel Kohlmeyer authored Jun 19, 2020
  
  bb40613d
- use {fmt} · a862a8c7
  Axel Kohlmeyer authored Jun 19, 2020
  
  a862a8c7
- Switched the sign of spherical harmonics for m odd · c7874fca
  Aidan Thompson authored Jun 19, 2020
  
  c7874fca
- Optimizations to Compute[Yi/Zi/Bi], switching over to an AoSoA data layout on... · befd4c8b
  Evan Weinberg authored Jun 19, 2020
  befd4c8b
- comment out debug options and make some tallies bigints · a40f4873
  Steve Plimpton authored Jun 19, 2020
  
  a40f4873
- add comments to explain why 1 item is added to rendezvous buffers. · 3cdf0e28
  Axel Kohlmeyer authored Jun 19, 2020
  
  3cdf0e28
- renumber customization comments · 08cb7664
  Axel Kohlmeyer authored Jun 19, 2020
  
  08cb7664
- move deleting all array data associated with an atom style to AtomVec base class destructor · 4a447f18
  Axel Kohlmeyer authored Jun 19, 2020
  
  4a447f18
Jun 19, 2020
- relax a few more test criteria to be compatible with intel compilers · 4d630904
  Axel Kohlmeyer authored Jun 19, 2020
  
  4d630904
- change logic of selecting and allowing sanitizer options to be compatible with... · 8f4e18ba
  Axel Kohlmeyer authored Jun 19, 2020
  8f4e18ba
- better and more general version of the previous commit · 0249cf75
  Axel Kohlmeyer authored Jun 19, 2020
  
  0249cf75
- make certain that allocated buffers in Comm::rendezvous_all2all() are not NULL · a4de04d8
  Axel Kohlmeyer authored Jun 19, 2020
  
  a4de04d8
- relax some test epsilons · 343241cb
  Axel Kohlmeyer authored Jun 19, 2020
  
  343241cb
- try to work around linker issues with older CMake versions and using coverage or sanitizers · e934f7ba
  Axel Kohlmeyer authored Jun 19, 2020
  
  e934f7ba
- Merge pull request #2168 from charlessievers/chem_snap · 7e2f29bb
  Axel Kohlmeyer authored Jun 18, 2020
  7e2f29bb

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