Commits · 296e572e6998214669d573562335b145c22b758a · multiscale / lammps

Jul 14, 2017
- better Install.py script for KIM from Ryan Elliott · 296e572e
  Steve Plimpton authored 7 years ago
  
  296e572e
- Merge pull request #577 from v0i0/airebo-kim-difference · cc9b3864
  sjplimp authored 7 years ago
  
  AIREBO: Add doc about OpenKIM issue
  cc9b3864
- AIREBO: Add doc about OpenKIM issue · e5405cdb
  Markus Hoehnerbach authored 7 years ago
  
  e5405cdb
Jul 13, 2017
- Merge pull request #563 from akohlmey/airebo-example · 99880304
  sjplimp authored 7 years ago
  
  Add AIREBO and AIREBO-M example input deck
  99880304
- Merge pull request #561 from v0i0/fix-airebo-various · fc36754c
  sjplimp authored 7 years ago
  
  Fix Various AIREBO issues
  fc36754c
- Merge pull request #574 from lammps/snap-virial · 3a46c34c
  sjplimp authored 7 years ago
  
  changes to SNAP virial from Aidan
  3a46c34c
- Merge pull request #572 from junghans/data2xmovie · 983eb0e8
  sjplimp authored 7 years ago
  
  tools/Makefile: remove remains of data2xmovie
  983eb0e8
- Merge pull request #571 from hasanmetin/reaxc-omp-credits-update · fc6c10c9
  sjplimp authored 7 years ago
  
  updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
  fc6c10c9
- Merge pull request #570 from akohlmey/collected-small-changes · a3a0c9b1
  sjplimp authored 7 years ago
  
  Collected small changes
  a3a0c9b1
- Merge pull request #569 from ellio167/kim-install-py · b64849d5
  sjplimp authored 7 years ago
  
  Kim install py
  b64849d5
- Merge pull request #568 from akohlmey/fix_gcmc_parallel_workaround · e58bcd8b
  sjplimp authored 7 years ago
  
  Workaround for data corruption when using fix gcmc in parallel with shake or fix rigid
  e58bcd8b
- Merge pull request #566 from akohlmey/compute_rdf_dynamic · ef2f4980
  sjplimp authored 7 years ago
  
  Dynamic group and normalization support for compute rdf
  ef2f4980
- Merge pull request #560 from aershadinia/master · d3a45f6d
  sjplimp authored 7 years ago
  
  EES wall potential
  d3a45f6d
- changes to SNAP virial from Aidan · d0cc1dfb
  Steve Plimpton authored 7 years ago
  
  d0cc1dfb
- fix off-by-one memory allocation bug · de8d417a
  Axel Kohlmeyer authored 7 years ago
  
  de8d417a
Jul 12, 2017
- remove useless and incorrect neighbor list request in fix qeq/comb/omp · 0af9203f
  Axel Kohlmeyer authored 7 years ago
  
  0af9203f
- fix possible uninitialized data access with pppm and pppm/disp · c24fca61
  Axel Kohlmeyer authored 7 years ago
  
  c24fca61
- avoid accessing uninitialized data when exiting LAMMPS early · 01e84838
  Axel Kohlmeyer authored 7 years ago
  
  01e84838
- avoid small memory leak with USER-REAXC + USER-OMP, spotted by GCC's address sanitizer · 734729b0
  Axel Kohlmeyer authored 7 years ago
  
  734729b0
- update src/.gitignore for fix wall*/ees sources · a419c7c5
  Axel Kohlmeyer authored 7 years ago
  
  a419c7c5
- fix enforce2d has to be defined after fixes with enforce2d_flag set · 69d97fa6
  Axel Kohlmeyer authored 7 years ago
  
  this check currently only applies to rigid fixes and is needed so that their respective enforce2d function is called _after_ the post force functions. this is required in combination with commit a9ff5937 to allow rigid fixes use the langevin option correctly for 2d systems
  69d97fa6
- avoid segfault when calling enforce2d before langevin data has been initialized · a9ff5937
  Axel Kohlmeyer authored 7 years ago
  
  a9ff5937
Jul 11, 2017
- remove absolutely last reference to xmovie · ddc96213
  Axel Kohlmeyer authored 7 years ago
  
  ddc96213
- tools/Makefile: remove remains of data2xmovie · f717a706
  Christoph Junghans authored 7 years ago
  
  data2xmovie was removed in e110d696
  f717a706
- whitspace cleanup · f7f4a249
  Axel Kohlmeyer authored 7 years ago
  
  f7f4a249
- combine citeme.log entry for pair reax/c/omp and fix qeq/reax/omp · 338fc289
  Axel Kohlmeyer authored 7 years ago
  
  338fc289
- updated the credits and citations for pair style reaxc/omp and qeq/reax/omp · 5a1e020b
  H. Metin Aktulga authored 7 years ago
  
  5a1e020b
- clarify explanation of body style molecule in rigid fixes · c8939d8d
  Axel Kohlmeyer authored 7 years ago
  
  c8939d8d
- Fixed shebang and renamed to lib/kim/Install.py · e30c5fc9
  Ryan S. Elliott authored 7 years ago
  
  e30c5fc9
Jul 10, 2017
- Updated lib/kim/README file to go along with new install.py · c29e8fba
  Ryan S. Elliott authored 7 years ago
  
  c29e8fba
- Finalized code for lib/kim/install.py · 8d592f4b
  Ryan S. Elliott authored 7 years ago
  
  8d592f4b
- mention restriction for use with fix shake or fix rigid in fix gcmc docs · c9a0d38a
  Axel Kohlmeyer authored 7 years ago
  
  c9a0d38a
- white space cleanup · b5e9e90b
  Axel Kohlmeyer authored 7 years ago
  
  b5e9e90b
- disallow MC moves with fix rigid and fix shake active. update examples and add shake example · 92395e9b
  Axel Kohlmeyer authored 7 years ago
  
  92395e9b
Jul 07, 2017
- add support for recomputing normalization factors and finite size correction during · fe888e46
  Axel Kohlmeyer authored 7 years ago
  
  fe888e46
Jul 06, 2017
- Further work on lib/kim/install.py · b0be8b24
  Ryan S. Elliott authored 7 years ago
  
  b0be8b24
- Add install.py and update config for kim lib · 16fc2d6f
  Ryan S. Elliott authored 7 years ago
  
  16fc2d6f
- make example input / output conform with LAMMPS conventions (no dump files, no... · 7193fffe
  Axel Kohlmeyer authored 7 years ago
  
  make example input / output conform with LAMMPS conventions (no dump files, no log command) and update reference outputs
  7193fffe
- patch 6Jul17 · 43393799
  Steve Plimpton authored 7 years ago
  
  43393799
- update fix wall/ees and wall/region/ees file to conform more to common formatting · 23925b3a
  Axel Kohlmeyer authored 7 years ago
  
  also fix some typos and formatting issues
  23925b3a