Commits · 3c9b40a31ac81af1731521665f55fec58a05e2e6 · 郑智淋 / lammps · GitLab

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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
- 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
- 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
- Add memory checker support in CMake · 8cec13a0
  Richard Berger authored Jun 23, 2020
  8cec13a0
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

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