Commits · 4dee43cc2dae50a37cdb62055e1d156169f83ff5 · 郑智淋 / lammps · GitLab

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Jul 05, 2020
- 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
- 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
Jul 01, 2020
- Merge pull request #2203 from akohlmey/collected-small-changes · 558d2eb8
  Axel Kohlmeyer authored Jul 01, 2020
  558d2eb8
- silence compiler warnings · 0a9dd812
  Axel Kohlmeyer authored Jul 01, 2020
  
  0a9dd812
- revive (some) dead code and add missing force computation/addition · 0363fe9b
  Axel Kohlmeyer authored Jul 01, 2020
  
  0363fe9b
- add missing lines for atom_vec comm bugfix · 971ca4fe
  Axel Kohlmeyer authored Jun 30, 2020
  
  971ca4fe
- still more dead code · 503a1f22
  Axel Kohlmeyer authored Jun 30, 2020
  
  503a1f22
- remove more dead code · 8fd46095
  Axel Kohlmeyer authored Jun 30, 2020
  
  8fd46095
- bugfix for hybrid atom styles from @sjplimp fixing bug reported by @ohenrich · 92794315
  Axel Kohlmeyer authored Jun 30, 2020
  
  92794315
- dead code removal · 4492d616
  Axel Kohlmeyer authored Jun 30, 2020
  
  4492d616
- reduce compiler warnings about unused parameters · 778d431d
  Axel Kohlmeyer authored Jun 30, 2020
  
  778d431d
- remove unused variable · 10dcb087
  Axel Kohlmeyer authored Jun 30, 2020
  
  10dcb087
- remove trailing whitespace · 6af407d0
  Axel Kohlmeyer authored Jun 30, 2020
  
  6af407d0
- fix possible bug in compute sna · 1035dcd4
  Axel Kohlmeyer authored Jun 30, 2020
  
  1035dcd4
- use a hard error instead of changing settings without updating the underlying... · 19ee89fa
  Axel Kohlmeyer authored Jun 30, 2020
  19ee89fa
- whitespace fixes · ad38b5d3
  Axel Kohlmeyer authored Jun 30, 2020
  
  ad38b5d3
- remove dead code and unused variables · edfb4076
  Axel Kohlmeyer authored Jun 30, 2020
  
  edfb4076
- secs -> seconds · eafcc066
  Axel Kohlmeyer authored Jun 30, 2020
  
  eafcc066
- reduce output precision · d4c74551
  Axel Kohlmeyer authored Jun 30, 2020
  
  d4c74551
- must not delete atom substyles twice · b34b58c7
  Axel Kohlmeyer authored Jun 30, 2020
  
  b34b58c7
- Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes · cccd04f4
  Axel Kohlmeyer authored Jun 30, 2020
  
  cccd04f4
Jun 30, 2020
- reduce excess precision in some output data · 7488f229
  Axel Kohlmeyer authored Jun 30, 2020
  
  7488f229
- reduce excess precision in some output data · 2a2219d0
  Axel Kohlmeyer authored Jun 30, 2020
  
  2a2219d0
- std::string.find_last_of() wants a string not a character as argument · 911b95fd
  Axel Kohlmeyer authored Jun 29, 2020
  
  911b95fd
- temporarily add atom style full to list of dependencies for Pair::single() test · f958cacb
  Axel Kohlmeyer authored Jun 29, 2020
  
  f958cacb
- tweak epsilon to make test pass with optimization · ce4ca0e6
  Axel Kohlmeyer authored Jun 29, 2020
  
  ce4ca0e6

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