Commits · 7350dd61d57a1fb3a2be6a1f43d5ac39dba5bdd8 · 郑智淋 / lammps · GitLab

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Jul 02, 2020
- Tweaked input to match snap/in.snap.compute · 7350dd61
  Aidan Thompson authored Jul 01, 2020
  
  7350dd61
- Added descriptor file for compute mliap · c5756425
  Aidan Thompson authored Jul 01, 2020
  
  c5756425
- Generated working example, not quite correct · aee3d9f2
  Aidan Thompson authored Jul 01, 2020
  
  aee3d9f2
Jul 01, 2020
- It compiles, but not yet working · 9c7005a9
  Aidan Thompson authored Jun 30, 2020
  
  9c7005a9
Jun 26, 2020
- Merge remote-tracking branch 'origin' into compute-mliap · cfa12bc1
  Aidan Thompson authored Jun 25, 2020
  
  cfa12bc1
Jun 25, 2020
- Merge pull request #2097 from jibril-b-coulibaly/patch-1 · db4cb2cb
  Axel Kohlmeyer authored Jun 24, 2020
  db4cb2cb
- Merge pull request #2182 from akohlmey/test-updates · 22c88b80
  Axel Kohlmeyer authored Jun 24, 2020
  22c88b80
- simplify output creation · fdf72820
  Axel Kohlmeyer authored Jun 24, 2020
  
  fdf72820
- Merge branch 'master' into test-updates · a7d2b792
  Axel Kohlmeyer authored Jun 24, 2020
  
  a7d2b792
- ensure that local per-thread storage is completely cleared in hybrid styles. · 5a2704ef
  Axel Kohlmeyer authored Jun 24, 2020
  
  5a2704ef
- make sure class pointers are initialized to NULL and virial accumulator. · 3e39b8c6
  Axel Kohlmeyer authored Jun 24, 2020
  
  3e39b8c6
- simplify suppression handling by creating a custom local file · 3525d1f1
  Axel Kohlmeyer authored Jun 24, 2020
  
  3525d1f1
- add leak sanitizer option · 57538fb9
  Axel Kohlmeyer authored Jun 24, 2020
  
  57538fb9
Jun 24, 2020
- add argument passing via TEST_ARGS environment variable to all tests with an explicit main function · 2af8d7a7
  Axel Kohlmeyer authored Jun 24, 2020
  
  2af8d7a7
- fix a couple more spelling errors · f1532e65
  Axel Kohlmeyer authored Jun 24, 2020
  
  f1532e65
- Merge branch 'master' into patch-1 · 63eab6e6
  Axel Kohlmeyer authored Jun 24, 2020
  
  63eab6e6
- add missing include · 6824b69a
  Axel Kohlmeyer authored Jun 24, 2020
  
  6824b69a
- simplify detection and application of valgrind suppressions · 5ea9b1b3
  Axel Kohlmeyer authored Jun 24, 2020
  
  5ea9b1b3
- avoid having to use external test runner script by parsing environment variables directly · ee5be420
  Axel Kohlmeyer authored Jun 24, 2020
  
  ee5be420
- Merge pull request #2179 from charlessievers/fix_python_dynmat · f35d517a
  Axel Kohlmeyer authored Jun 23, 2020
  f35d517a
- Merge pull request #2174 from athomps/mliap · ee08d222
  Axel Kohlmeyer authored Jun 23, 2020
  ee08d222
- Merge branch 'master' into fix_python_dynmat · eab88b98
  Sievers authored Jun 23, 2020
  
  eab88b98
- Update relative paths to dynamic links · f812b94e
  Sievers authored Jun 23, 2020
  
  f812b94e
- correct typos in fix_adapt documentation · f719803e
  Jibril B. Coulibaly authored Jun 23, 2020
  
  f719803e
- implement mass keyword to turn off/on change in rmass when diameter is changed · 47ebd8a3
  Jibril B. Coulibaly authored Jun 23, 2020
  
  47ebd8a3
- Add memory checker support in CMake · 8cec13a0
  Richard Berger authored Jun 23, 2020
  8cec13a0
- change and restore mass using scaling for floating point accuracy · b9230376
  Jibril B. Coulibaly authored Jun 23, 2020
  
  b9230376
Jun 23, 2020
- must initialize ngrow in the constructor · 5d1d406e
  Axel Kohlmeyer authored Jun 23, 2020
  
  5d1d406e
- 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
- 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
- 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
- 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
- add restart and data file handling to pair style zbl · cc6371b0
  Axel Kohlmeyer authored Jun 23, 2020
  
  cc6371b0
- Use utils::logmesg() and fmt::format() · 1a0095e5
  Richard Berger authored Jun 23, 2020
  
  1a0095e5

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