Commits · 6239a579e8ff8f4439ca4013fcf94ef757d6612e · 郑智淋 / lammps · GitLab

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Jul 08, 2020
- clarify units for energy terms with angles · 6239a579
  Steve Plimpton authored Jul 07, 2020
  
  6239a579
Jul 07, 2020
- Merge pull request #2216 from ndtrung81/tersoff-gpu · 6bf32909
  Axel Kohlmeyer authored Jul 06, 2020
  6bf32909
- Merge pull request #2214 from akohlmey/kspace-tests · 9e96b717
  Axel Kohlmeyer authored Jul 06, 2020
  9e96b717
- Merge pull request #2211 from athomps/compute-mliap · 2977a8aa
  Axel Kohlmeyer authored Jul 06, 2020
  2977a8aa
- Merge pull request #2210 from ohenrich/user-cgdna · d1b5b0a1
  Axel Kohlmeyer authored Jul 06, 2020
  d1b5b0a1
- Merge pull request #2205 from akohlmey/collected-small-changes · d768069c
  Axel Kohlmeyer authored Jul 06, 2020
  d768069c
- Merge pull request #2204 from rbberger/doc-changes · 5d0800be
  Axel Kohlmeyer authored Jul 06, 2020
  5d0800be
Jul 06, 2020
- add tests for unknown commands, quit, and reset_timestep · 9ec72d14
  Axel Kohlmeyer authored Jul 06, 2020
  
  9ec72d14
- avoid segfault when calling the log command without arguments · f1abfe24
  Axel Kohlmeyer authored Jul 06, 2020
  
  f1abfe24
- add unit tests for the suffix, thermo, and timestep commands · 461633e6
  Axel Kohlmeyer authored Jul 06, 2020
  
  461633e6
- we may not use "suffix on" before a suffix is defined. switching back to a... · 83d58ba5
  Axel Kohlmeyer authored Jul 06, 2020
  83d58ba5
- change lammps2pdb.pl to only ignore the first line of a data file. whitespace fixes · 1df59c4b
  Axel Kohlmeyer authored Jul 05, 2020
  
  1df59c4b
- simplify compute creation · fe12ea27
  Axel Kohlmeyer authored Jul 05, 2020
  
  fe12ea27
- use fmtlib and utils::logmesg() in fix msst · 134a2e8d
  Axel Kohlmeyer authored Jul 05, 2020
  
  134a2e8d
- Generalized the variable and function names · 75979773
  Aidan Thompson authored Jul 05, 2020
  
  75979773
- use fmtlib consistently when writing data files · a0157f80
  Axel Kohlmeyer authored Jul 05, 2020
  
  a0157f80
- have compute property/atom output shape parameters as diameters not radii... · 443cc444
  Axel Kohlmeyer authored Jul 05, 2020
  443cc444
- add test for units command · e2a07acb
  Axel Kohlmeyer authored Jul 05, 2020
  
  e2a07acb
- simplify tests for failures with a varyadic macro · ca24cd50
  Axel Kohlmeyer authored Jul 05, 2020
  
  ca24cd50
Jul 05, 2020
- More cleanup · ebfe7f68
  Trung Nguyen authored Jul 05, 2020
  
  ebfe7f68
- Similar bug fixes to vashishta/gpu · c488e620
  Trung Nguyen authored Jul 04, 2020
  
  c488e620
- add test for lj/mdf · 69052fa3
  Axel Kohlmeyer authored Jul 05, 2020
  
  69052fa3
- adjust accepted relative error for compiler optimization, make pppm/disp inputs 3x faster · 4dee43cc
  Axel Kohlmeyer authored Jul 05, 2020
  
  4dee43cc
- add tests for some core-shell package pair styles · 84ded03e
  Axel Kohlmeyer authored Jul 04, 2020
  
  84ded03e
- single functions for CORESHELL styles are not implemented · 8f6e4545
  Axel Kohlmeyer authored Jul 04, 2020
  
  8f6e4545
- add tests for pppm/disp/tip4p and lj/long/tip4p/long · 58546692
  Axel Kohlmeyer authored Jul 04, 2020
  
  58546692
- skip testing broken pppm/disp/intel style · a314b40a
  Axel Kohlmeyer authored Jul 04, 2020
  
  a314b40a
- add tests for long-range dispersion styles · 6e580bbd
  Axel Kohlmeyer authored Jul 04, 2020
  
  6e580bbd
- partial reformat, fix bug in single function · 3f068f76
  Axel Kohlmeyer authored Jul 04, 2020
  
  3f068f76
- Similar bug fixes for tersoff/mod/gpu and tersoff/zbl/gpu; some cleanup for sw/gpu · adacc7f2
  Trung Nguyen authored Jul 04, 2020
  
  adacc7f2
- silence compiler warnings · 11099bb3
  Axel Kohlmeyer authored Jul 04, 2020
  
  11099bb3
- exclude MSM tests when compiling with single precision · 2eec6c7f
  Axel Kohlmeyer authored Jul 04, 2020
  
  2eec6c7f
- reduce base precision as required when running tests with pppm and FFT_SINGLE · 0461599d
  Axel Kohlmeyer authored Jul 04, 2020
  
  0461599d
- fix KOKKOS bug for FFT_KISSFFT and FFT_SINGLE · 37b2da63
  Axel Kohlmeyer authored Jul 04, 2020
  
  37b2da63
- add some more tests for pair styles · df40ffdd
  Axel Kohlmeyer authored Jul 04, 2020
  
  df40ffdd
- add tests for kspace styles using the pair style tester tool · ffe8e1c0
  Axel Kohlmeyer authored Jul 04, 2020
  
  ffe8e1c0
- skip tests for single and extract when testing kspace styles (and pair styles are disabled) · fcec9457
  Axel Kohlmeyer authored Jul 04, 2020
  
  fcec9457
- fix memory leak · 75977367
  Axel Kohlmeyer authored Jul 04, 2020
  
  75977367
- fix energy computation bug in pair style nm/cut/omp · 34cfe07f
  Axel Kohlmeyer authored Jul 04, 2020
  
  34cfe07f
- Remove debug output · 37b2778d
  Axel Kohlmeyer authored Jul 04, 2020
  
  37b2778d

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