Commits · b023e93ac25235862029af5f606940f88eb48c4b · 郑智淋 / lammps · GitLab

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Oct 16, 2019
- Update compute_gyration_shape.cpp · b023e93a
  Evangelos Voyiatzis authored Oct 16, 2019
  b023e93a
- Merge pull request #1725 from charlessievers/fix_gjf_bugs · 6b0aba9d
  Axel Kohlmeyer authored Oct 16, 2019
  6b0aba9d
Oct 15, 2019
- add reference outputs to example input · bfcab685
  Axel Kohlmeyer authored Oct 15, 2019
  
  bfcab685
- Merge branch 'master' into fix_gjf_bugs · 3ab4be85
  Axel Kohlmeyer authored Oct 15, 2019
  
  3ab4be85
- Merge pull request #1719 from akohlmey/pppm-tip4p-triclinic · e7d1d547
  Axel Kohlmeyer authored Oct 15, 2019
  e7d1d547
- prefer local mpi.h file by using '#include "mpi.h"' instead of '#include <mpi.h>' · 37456733
  Axel Kohlmeyer authored Oct 15, 2019
  
  37456733
- Fixed vfull tally bug in KOKKOS · d53b882a
  charlie sievers authored Oct 14, 2019
  
  d53b882a
- Fixed vfull tally bug · 623e8078
  charlie sievers authored Oct 14, 2019
  
  623e8078
- Corrected differing syntax in fix_langevin.cpp · a517cffd
  charlie sievers authored Oct 14, 2019
  
  a517cffd
- Updated gjf examples · 9c5c33e8
  charlie sievers authored Oct 14, 2019
  
  9c5c33e8
Oct 14, 2019
- don't include USER-PLUMED in "most" preset · 28c9255f
  Axel Kohlmeyer authored Oct 14, 2019
  
  28c9255f
- avoid compilation failure without installed packages · 25b114ee
  Axel Kohlmeyer authored Oct 13, 2019
  
  25b114ee
- fix typo and port find_M() code to USER-OMP version · be01cfff
  Axel Kohlmeyer authored Oct 14, 2019
  
  be01cfff
- correct pppm/tip4p to give correct forces with tip4p with triclinic cells · 94b80f9a
  Axel Kohlmeyer authored Oct 13, 2019
  
  94b80f9a
Oct 12, 2019
- Merge pull request #1716 from akohlmey/topology-interaction-check · 8f431b0f
  Axel Kohlmeyer authored Oct 11, 2019
  8f431b0f
- Merge pull request #1714 from athomps/clebsch-gordan-check · cd0e408d
  Axel Kohlmeyer authored Oct 11, 2019
  cd0e408d
- Added comm->me check · 346b3c53
  Aidan Thompson authored Oct 11, 2019
  
  346b3c53
Oct 11, 2019
- added "likewise" as suggested by @sjplimp · 29574eaa
  Axel Kohlmeyer authored Oct 11, 2019
  
  29574eaa
- document freshly added warnings in header and manual · da56c7fc
  Axel Kohlmeyer authored Oct 11, 2019
  
  da56c7fc
- print warnings if force styles and topology data are inconsistent · 7bf2b997
  Axel Kohlmeyer authored Oct 11, 2019
  7bf2b997
- Merge pull request #1713 from jrgissing/bond/react-angle-constraints · 2b8f300c
  Axel Kohlmeyer authored Oct 11, 2019
  2b8f300c
- Added invisible helper function to check values of Clebsch-Gordan coefficients · a1c49159
  Aidan Thompson authored Oct 10, 2019
  
  a1c49159
Oct 10, 2019
- angle constraint bugfix · 4804acbb
  jrgissing authored Oct 09, 2019
  
  4804acbb
- Merge pull request #56 from lammps/master · 01f80718
  Jacob Gissinger authored Oct 09, 2019
  01f80718
Oct 09, 2019
- Merge pull request #1631 from jibril-b-coulibaly/patch-2 · 6e244bc8
  Axel Kohlmeyer authored Oct 09, 2019
  6e244bc8
- Merge pull request #1709 from lammps/units-example · 0cf60d0c
  Axel Kohlmeyer authored Oct 09, 2019
  0cf60d0c
- clarified the README · f2840176
  Steve Plimpton authored Oct 08, 2019
  
  f2840176
- added an examples/UNITS dir · 945f9036
  Steve Plimpton authored Oct 08, 2019
  
  945f9036
- Merge pull request #1707 from charlessievers/lammps_gjf · e77e286d
  Axel Kohlmeyer authored Oct 08, 2019
  e77e286d
- Merge pull request #1690 from charlessievers/third_order · 0e10fbb1
  Axel Kohlmeyer authored Oct 08, 2019
  0e10fbb1
- Added the change to langevin gjf documentation · 9b15f4e2
  charlie sievers authored Oct 08, 2019
  
  9b15f4e2
- Merge pull request #1706 from TOFarmer/create_bonds_improper · 4f57332a
  Axel Kohlmeyer authored Oct 08, 2019
  4f57332a
- Merge pull request #1699 from akohlmey/collected-small-changes · 23b21a82
  Axel Kohlmeyer authored Oct 08, 2019
  23b21a82
- Merge branch 'master' into lammps_gjf · b13be8f9
  charlie sievers authored Oct 08, 2019
  
  b13be8f9
- Merge branch 'master' of https://github.com/lammps/lammps · bd269ac5
  charlie sievers authored Oct 08, 2019
  
  bd269ac5
Oct 08, 2019
- Merge pull request #1693 from stanmoore1/kk_snap_opt · fe9f7f4d
  Axel Kohlmeyer authored Oct 08, 2019
  fe9f7f4d
- fix a few cut-n-paste issues · ac8f2e43
  Axel Kohlmeyer authored Oct 08, 2019
  
  ac8f2e43
- Added documentation for single/improper · cf11e4be
  TOFarmer authored Oct 08, 2019
  
  cf11e4be
- Added function for creating an improper using single/improper · b8b07061
  TOFarmer authored Oct 08, 2019
  
  b8b07061
- initialize/reset more unallocated pointer variables to NULL · 1f372e27
  Axel Kohlmeyer authored Oct 08, 2019
  
  1f372e27

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