Commits · 37b2778d4b377d64cbc885919f4c19851536dfdc · 郑智淋 / lammps · GitLab

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Jul 05, 2020
- Remove debug output · 37b2778d
  Axel Kohlmeyer authored Jul 04, 2020
  
  37b2778d
Jul 04, 2020
- Merge branch 'master' into compute-mliap · c3f86446
  athomps authored Jul 03, 2020
  
  c3f86446
- Added a package README · 7fe2df42
  Aidan Thompson authored Jul 03, 2020
  
  7fe2df42
- Fixed html and spelling warnings · feec9673
  Aidan Thompson authored Jul 03, 2020
  
  feec9673
- Added doc page for compute mliap and updated examples · 9d0aee74
  Aidan Thompson authored Jul 03, 2020
  
  9d0aee74
Jul 03, 2020
- Doc page for compute mliap · 28bbb6af
  Aidan Thompson authored Jul 02, 2020
  
  28bbb6af
- Added basic element map · 07afe1c6
  Aidan Thompson authored Jul 02, 2020
  
  07afe1c6
- Got compute working for quadratic model · db43aadf
  Aidan Thompson authored Jul 02, 2020
  
  db43aadf
- Changed the compute examples to expose effect of different list orderings · cae9788d
  Aidan Thompson authored Jul 02, 2020
  
  cae9788d
- Correctly reproduced examples/in.snap.compute, not yet for quadratic case · bf8043fd
  Aidan Thompson authored Jul 02, 2020
  
  bf8043fd
- Correctly reproduced examples/in.snap.compute, not yet for quadratic case · bc365117
  Aidan Thompson authored Jul 02, 2020
  
  bc365117
Jul 02, 2020
- Fixed a few problems, still not quite matching compute snap · 2a4e51fa
  Aidan Thompson authored Jul 01, 2020
  
  2a4e51fa
- Tweaked input to match snap/in.snap.compute · 7350dd61
  Aidan Thompson authored Jul 01, 2020
  
  7350dd61
- Added descriptor file for compute mliap · c5756425
  Aidan Thompson authored Jul 01, 2020
  
  c5756425
- Generated working example, not quite correct · aee3d9f2
  Aidan Thompson authored Jul 01, 2020
  
  aee3d9f2
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
- It compiles, but not yet working · 9c7005a9
  Aidan Thompson authored Jun 30, 2020
  
  9c7005a9
- 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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