Commits · b8866c9acca50571eb2ba8fd20b8f4fa6acd3f1d · 郑智淋 / lammps · GitLab

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Jun 23, 2020
- add tests for MLIAP (same data as SNAP) · b8866c9a
  Axel Kohlmeyer authored Jun 23, 2020
  
  b8866c9a
- move MLIAP potential files to potentials folder and replace with symlinks · fefdd3dd
  Axel Kohlmeyer authored Jun 23, 2020
  
  fefdd3dd
- may only flag having restart info if all substyles support it · 06a0b333
  Axel Kohlmeyer authored Jun 23, 2020
  
  06a0b333
- single_enable and respa_enable may only be set if *all* styles support it. · 8285e068
  Axel Kohlmeyer authored Jun 23, 2020
  
  8285e068
- add restart and data file handling to pair style zbl · 68d5d74f
  Axel Kohlmeyer authored Jun 23, 2020
  
  68d5d74f
- Merge branch 'mliap' of github.com:athomps/lammps into mliap · 5e57118a
  Axel Kohlmeyer authored Jun 23, 2020
  
  5e57118a
- Use utils::logmesg() and fmt::format() · 1a0095e5
  Richard Berger authored Jun 23, 2020
  
  1a0095e5
- pair style zbl does not have restart support · b9d98976
  Axel Kohlmeyer authored Jun 23, 2020
  
  b9d98976
- include MLIAP package in cross-compiler builds · 2e48ea86
  Axel Kohlmeyer authored Jun 23, 2020
  
  2e48ea86
- silence compiler warning · a0fdb6af
  Axel Kohlmeyer authored Jun 22, 2020
  
  a0fdb6af
- fix typo · fc090c22
  Axel Kohlmeyer authored Jun 22, 2020
  
  fc090c22
- Merge remote-tracking branch 'github/master' into mliap · 669e8e6f
  Axel Kohlmeyer authored Jun 22, 2020
  
  669e8e6f
- 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
- add note about dependency on SNAP in the MLIAP overview page · 132afb32
  Axel Kohlmeyer authored Jun 22, 2020
  
  132afb32
- 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
- fix underline · 6e714fec
  Axel Kohlmeyer authored Jun 22, 2020
  
  6e714fec
- snap is listed twice · 1f3c3bfb
  Axel Kohlmeyer authored Jun 22, 2020
  
  1f3c3bfb
- add a hard dependency of MLIAP on SNAP · ac48f2dd
  Axel Kohlmeyer authored Jun 22, 2020
  
  ac48f2dd
- Whitespace tweak · b0dd93f0
  Stan Moore authored Jun 22, 2020
  
  b0dd93f0
- Merge branch 'mliap' of github.com:athomps/lammps into mliap · 5a1882e0
  Axel Kohlmeyer authored Jun 22, 2020
  
  5a1882e0
- Removed computes · 18597a63
  Aidan Thompson authored Jun 22, 2020
  
  18597a63
Jun 22, 2020
- Merge branch 'mliap' of github.com:athomps/lammps into mliap · 8eb6c2e0
  Axel Kohlmeyer authored Jun 22, 2020
  
  8eb6c2e0
- Fixed incomplete documentation entries for mliap · 743a14ae
  Aidan Thompson authored Jun 22, 2020
  
  743a14ae
- 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
- 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

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