Commits · 233b56105a9e9d42e031cf00e590ca3c125c201e · 郑智淋 / lammps · GitLab

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Jun 22, 2020
- Merge branch 'master' into mliap · 233b5610
  Axel Kohlmeyer authored Jun 22, 2020
  
  233b5610
- integrate MLIAP package into CMake procedure · 75114afc
  Axel Kohlmeyer authored Jun 22, 2020
  
  75114afc
- Fixed a few minor problems · bbd9af0d
  Aidan Thompson authored Jun 22, 2020
  
  bbd9af0d
- Fixed spelling and false positives · 10ace11c
  Aidan Thompson authored Jun 21, 2020
  
  10ace11c
- Finished first version of MLIAP package · 9238c2a6
  Aidan Thompson authored Jun 21, 2020
  
  9238c2a6
- Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples · 549c6343
  Aidan Thompson authored Jun 21, 2020
  
  549c6343
- Merge remote-tracking branch 'origin/ml_chem_snap' · 564974b6
  Aidan Thompson authored Jun 21, 2020
  
  564974b6
Jun 20, 2020
- 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
- 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
- reorganize memory (de-)allocation and fix substantial memory leak in MSM · f78671c1
  Axel Kohlmeyer authored Jun 18, 2020
  
  f78671c1
- Merge remote-tracking branch 'origin/chem_snap' into chem_snap · d8e0f553
  Sievers authored Jun 18, 2020
  
  d8e0f553
- Unnecessary loop over zero_yi for non chem snap multielement systems · 9b73b4a6
  Sievers authored Jun 18, 2020
  
  9b73b4a6
- simplify memory management and plug leaks in pair style bop · 02ffa46f
  Axel Kohlmeyer authored Jun 18, 2020
  
  02ffa46f
- plug memory leaks in pair style comb and comb3 · 32870951
  Axel Kohlmeyer authored Jun 18, 2020
  
  32870951
- prevent memory leaks in pair style tersoff/table · fcdd2c50
  Axel Kohlmeyer authored Jun 18, 2020
  
  fcdd2c50
- document coding style and sanitizing options · b83fab92
  Axel Kohlmeyer authored Jun 18, 2020
  
  b83fab92
- update coding style · dfe860c4
  Axel Kohlmeyer authored Jun 18, 2020
  
  dfe860c4
- address memory leak and C versus C++ programming issues in pair style polymorphic · a42c6889
  Axel Kohlmeyer authored Jun 18, 2020
  
  a42c6889
- make sure delete gc[n] is safe · bfe42e3f
  Axel Kohlmeyer authored Jun 18, 2020
  
  bfe42e3f
- avoid false positive · 5e597e55
  Axel Kohlmeyer authored Jun 18, 2020
  
  5e597e55
- allow sanitizers also be active for force style test codes · 786473a1
  Axel Kohlmeyer authored Jun 18, 2020
  
  786473a1
Jun 18, 2020
- plug small memory leak in pair style eam/cd · 8816d7fe
  Axel Kohlmeyer authored Jun 18, 2020
  
  8816d7fe
- make sanitizers an explicit cmake option (again) so we can set the flags properly · b866ea68
  Axel Kohlmeyer authored Jun 18, 2020
  
  b866ea68

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