Commits · 6d70c393e1bf672cf092d25359d58a91dbf4a303 · 郑智淋 / lammps · GitLab

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Jul 20, 2020
- Merge pull request #2239 from akohlmey/collected-small-changes · 6d70c393
  Axel Kohlmeyer authored Jul 20, 2020
  6d70c393
- cosmetic changes · 02ff2068
  Axel Kohlmeyer authored Jul 19, 2020
  
  02ff2068
- refactor fix tune/kspace · 78cfd3ff
  Axel Kohlmeyer authored Jul 19, 2020
  78cfd3ff
- for ewald we also have evflag_atom that needs to be initialized · b162cefc
  Axel Kohlmeyer authored Jul 19, 2020
  
  b162cefc
- need to setup bins again if binning style has be reset · 0008c0ec
  Axel Kohlmeyer authored Jul 19, 2020
  
  0008c0ec
Jul 19, 2020
- silence compiler warning · 262ce37e
  Axel Kohlmeyer authored Jul 19, 2020
  
  262ce37e
- update test · 894a7e4b
  Axel Kohlmeyer authored Jul 18, 2020
  
  894a7e4b
- update output formatting of info command · 40a05300
  Axel Kohlmeyer authored Jul 18, 2020
  
  40a05300
- consistently skip death tests at runtime when using OpenMPI without exceptions · e0200cf3
  Axel Kohlmeyer authored Jul 18, 2020
  
  e0200cf3
Jul 18, 2020
- Merge pull request #2230 from evoyiatzis/widom · 211beaee
  Axel Kohlmeyer authored Jul 18, 2020
  211beaee
- add Widom spc/e example · 55c3d139
  Axel Kohlmeyer authored Jul 17, 2020
  
  55c3d139
- accept const std::string as argument in Group::find() · bf5c1dbc
  Axel Kohlmeyer authored Jul 17, 2020
  
  bf5c1dbc
- work around issue of the Intel compiler disguising as clang on macos · eff159ba
  Axel Kohlmeyer authored Jul 17, 2020
  
  eff159ba
- add missing group names in fix widom. refactor group definition in fix widom and gcmc · 4d4ae93e
  Axel Kohlmeyer authored Jul 17, 2020
  
  4d4ae93e
- accept const std::string as argument in Group::find() · 93ed07f4
  Axel Kohlmeyer authored Jul 17, 2020
  
  93ed07f4
- whitespace cleanup · 0e6531e2
  Axel Kohlmeyer authored Jul 17, 2020
  
  0e6531e2
- avoid floating point exception (log(0)) · 117499e8
  Axel Kohlmeyer authored Jul 17, 2020
  
  117499e8
- add lj example for fix widom · c9342aec
  Axel Kohlmeyer authored Jul 17, 2020
  
  c9342aec
- Merge branch 'collected-small-fixes' of github.com:rbberger/lammps into collected-small-changes · c5698ac9
  Axel Kohlmeyer authored Jul 17, 2020
  
  c5698ac9
- silence compiler warnings · 95c215d5
  Axel Kohlmeyer authored Jul 17, 2020
  
  95c215d5
- bugfix: reorder instructions · 65f9c1ab
  Axel Kohlmeyer authored Jul 17, 2020
  
  65f9c1ab
- when processing quoted strings, the quotes need to be removed · 0748b124
  Axel Kohlmeyer authored Jul 17, 2020
  
  0748b124
- add convenience function to allow variable->set() command with a single string argument · b3bd3694
  Axel Kohlmeyer authored Jul 17, 2020
  
  b3bd3694
Jul 17, 2020
- Revert "simplify" · e2efabc6
  Axel Kohlmeyer authored Jul 17, 2020
  e2efabc6
- use const char * instead of char * so we don't need a cast for string constants · 0af7fbe9
  Axel Kohlmeyer authored Jul 17, 2020
  
  0af7fbe9
- silence compiler warnings · abc9cfe3
  Axel Kohlmeyer authored Jul 17, 2020
  
  abc9cfe3
- silence compiler warnings · 2ba7abe5
  Axel Kohlmeyer authored Jul 16, 2020
  
  2ba7abe5
- dead code removal · fb7923df
  Axel Kohlmeyer authored Jul 16, 2020
  
  fb7923df
- simplify · 2be20f42
  Axel Kohlmeyer authored Jul 16, 2020
  
  2be20f42
- Merge pull request #2228 from athomps/compute-mliap · 585ed5e1
  Axel Kohlmeyer authored Jul 16, 2020
  585ed5e1
- whitespace fixes · e98056c0
  Axel Kohlmeyer authored Jul 16, 2020
  
  e98056c0
- add missing empty line · 31cfc99a
  Axel Kohlmeyer authored Jul 16, 2020
  
  31cfc99a
- Merge branch 'master' into compute-mliap · 52715cc8
  Axel Kohlmeyer authored Jul 16, 2020
  
  52715cc8
- Merge pull request #2219 from lammps/write-bonus-data · ad02d7a5
  Axel Kohlmeyer authored Jul 16, 2020
  ad02d7a5
- allow fix nvt/body npt/body and nph/body to be used for groups other than "all" · 34fdfb6b
  Axel Kohlmeyer authored Jul 16, 2020
  
  34fdfb6b
- make sure output buffer is initialized · 92f194ac
  Axel Kohlmeyer authored Jul 16, 2020
  
  92f194ac
- simplify · f344629a
  Axel Kohlmeyer authored Jul 16, 2020
  
  f344629a
- fix typo · 209d3ff3
  Axel Kohlmeyer authored Jul 16, 2020
  
  209d3ff3
- Merge branch 'master' into write-bonus-data · 35b03001
  Axel Kohlmeyer authored Jul 16, 2020
  
  35b03001
Jul 16, 2020
- Merge pull request #2206 from ohenrich/mc-fix-bond-create-angle · 9a13ad52
  Axel Kohlmeyer authored Jul 16, 2020
  9a13ad52

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