Commits · 284efadf9bafa3ba465bf9183c2d307a370886df · 郑智淋 / lammps · GitLab

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Jun 26, 2020
- adjust USER-QTB examples to match more closely with LAMMPS' style. add log files. · 284efadf
  Axel Kohlmeyer authored Jun 25, 2020
  
  284efadf
- Merge branch 'qtb_example' of github.com:stanmoore1/lammps into pair-potential-file-unit-convert · d9262749
  Axel Kohlmeyer authored Jun 25, 2020
  
  d9262749
- add conversion support to eam variants for KOKKOS · 0fc87dff
  Axel Kohlmeyer authored Jun 25, 2020
  
  0fc87dff
- apply the same clamping of "p" to eam/opt that is used in eam · b665ca3b
  Axel Kohlmeyer authored Jun 25, 2020
  
  b665ca3b
- document automatic unit conversion with units and pair_coeff commands · d9f07cef
  Axel Kohlmeyer authored Jun 25, 2020
  
  d9f07cef
- refactor EAM family of potentials to convert the potential data and leave compute functions alone · c989db60
  Axel Kohlmeyer authored Jun 25, 2020
  
  c989db60
- whitespace · cd6de393
  Axel Kohlmeyer authored Jun 25, 2020
  
  cd6de393
- Fix broken QTB examples · a519ff29
  Stan Moore authored Jun 25, 2020
  
  a519ff29
- fix bug in OPT package pair style tester · 29b0ca8a
  Axel Kohlmeyer authored Jun 25, 2020
  
  29b0ca8a
- add missing factor for EAM in OPT package · f9be8b3a
  Axel Kohlmeyer authored Jun 25, 2020
  
  f9be8b3a
- add unit conversion test files for styles with conversion in the compute function · 9e08a739
  Axel Kohlmeyer authored Jun 25, 2020
  
  9e08a739
- add unit conversion checking support to Force::open_potential() · 4824c460
  Axel Kohlmeyer authored Jun 25, 2020
  
  4824c460
Jun 25, 2020
- add transparent unit conversion for most of the EAM family of potentials · 3c9b40a3
  Axel Kohlmeyer authored Jun 25, 2020
  
  3c9b40a3
- add warning message when unit conversion is enabled · ec057e31
  Axel Kohlmeyer authored Jun 25, 2020
  
  ec057e31
- fix bugs with not properly detecting/selecting unit conversions · 6420ccaf
  Axel Kohlmeyer authored Jun 25, 2020
  
  6420ccaf
- add tests for potential file reader and untils functions · 22d8d0d0
  Axel Kohlmeyer authored Jun 25, 2020
  
  22d8d0d0
- fix typo · 3bb3037b
  Axel Kohlmeyer authored Jun 25, 2020
  
  3bb3037b
- add unit conversion to table pair style · 2acf71c3
  Axel Kohlmeyer authored Jun 25, 2020
  
  2acf71c3
- add conversion to pair styles tersoff/zbl and tersoff/zbl/omp · c6b16577
  Axel Kohlmeyer authored Jun 25, 2020
  
  c6b16577
- add unit conversion to vashishta pair style · 43276c83
  Axel Kohlmeyer authored Jun 24, 2020
  
  43276c83
- fix missing newline in thermo output. · b0319c2e
  Axel Kohlmeyer authored Jun 24, 2020
  
  b0319c2e
- add unit conversion to pair style tersoff/mod and tersoff/mod/c · 85097df2
  Axel Kohlmeyer authored Jun 24, 2020
  
  85097df2
- add unit conversion support to pair style tersoff/table · 00332d29
  Axel Kohlmeyer authored Jun 24, 2020
  
  00332d29
- Merge pull request #2097 from jibril-b-coulibaly/patch-1 · db4cb2cb
  Axel Kohlmeyer authored Jun 24, 2020
  db4cb2cb
- add support for passing arguments via environment variable · 361f6367
  Axel Kohlmeyer authored Jun 24, 2020
  
  361f6367
- Merge branch 'master' into pair-potential-file-unit-convert · aa94d3f7
  Axel Kohlmeyer authored Jun 24, 2020
  
  aa94d3f7
- 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

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