Commits · 5911ad49ba78efb68195960fd2970ce4c22ba7dc · 郑智淋 / lammps · GitLab

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Jun 29, 2020
- use symlink instead of copy of the potential file · 5911ad49
  Axel Kohlmeyer authored Jun 28, 2020
  
  5911ad49
- add unit conversion to pair styles eim, gw, gw/zbl, and nb3b/harmonic · 435ac907
  Axel Kohlmeyer authored Jun 28, 2020
  
  435ac907
Jun 27, 2020
- only check for consistent cutoff and return it when flagged as kspace compatible · 9afbc718
  Axel Kohlmeyer authored Jun 27, 2020
  
  9afbc718
- Merge pull request #2167 from Vsevak/master · 66271448
  Axel Kohlmeyer authored Jun 26, 2020
  66271448
- Add missing kmod package to AMD ROCm container · f9a20228
  Richard Berger authored Jun 26, 2020
  
  f9a20228
- Merge pull request #2190 from akohlmey/more-fmtlib-uses · 3c19a496
  Axel Kohlmeyer authored Jun 26, 2020
  3c19a496
Jun 26, 2020
- add comment requested by @sjplimp · 40b62e11
  Axel Kohlmeyer authored Jun 26, 2020
  
  40b62e11
- add update README files · bdb4cc56
  Axel Kohlmeyer authored Jun 26, 2020
  
  bdb4cc56
- output summary simplifications · 74fc6439
  Axel Kohlmeyer authored Jun 26, 2020
  
  74fc6439
- simplify output handling in Finish class · f56563c7
  Axel Kohlmeyer authored Jun 26, 2020
  
  f56563c7
- more use of utils::logmesg() and {fmt} · c4855d95
  Axel Kohlmeyer authored Jun 26, 2020
  
  c4855d95
- fix logic bug triggering failures to read files without UNITS: tag · 24c3f1f7
  Axel Kohlmeyer authored Jun 26, 2020
  
  24c3f1f7
- set real units in cmap files · d4148b1b
  Axel Kohlmeyer authored Jun 26, 2020
  
  d4148b1b
- more output simplification with fmtlib, std::string, and utils::logmesg() · f2a4d12f
  Axel Kohlmeyer authored Jun 25, 2020
  
  f2a4d12f
- simplify more code with std::string and fmtlib · 84ec2cc3
  Axel Kohlmeyer authored Jun 25, 2020
  
  84ec2cc3
- more use of fmtlib and std::string · e4a3a518
  Axel Kohlmeyer authored Jun 25, 2020
  
  e4a3a518
- simplify · 4816c5c7
  Axel Kohlmeyer authored Jun 25, 2020
  
  4816c5c7
- make more use of std::string and fmtlib where beneficial · 3c78ad0a
  Axel Kohlmeyer authored Jun 25, 2020
  
  3c78ad0a
- remove debug code · 8caa3e18
  Axel Kohlmeyer authored Jun 25, 2020
  
  8caa3e18
- remove non-ASCII characters. · d46a1254
  Axel Kohlmeyer authored Jun 25, 2020
  
  d46a1254
- Merge pull request #2187 from Vsevak/tip4p_pressure_fix · 79c0dda0
  Axel Kohlmeyer authored Jun 25, 2020
  79c0dda0
- Merge pull request #2183 from akohlmey/pair-potential-file-unit-convert · d55a0612
  Axel Kohlmeyer authored Jun 25, 2020
  d55a0612
- Update ROCm container to version 3.5 · e6b3611c
  Richard Berger authored Jun 25, 2020
  
  e6b3611c
- 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
- Fix lj/cut/tip4p/long/gpu virial · 496bd55d
  Vsevak authored Jun 25, 2020
  
  496bd55d
- add tests for potential file reader and untils functions · 22d8d0d0
  Axel Kohlmeyer authored Jun 25, 2020
  
  22d8d0d0

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