Commits · 595aa7dff35a04409faf8deb9f7684bf289566d4 · 郑智淋 / lammps · GitLab

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Oct 17, 2019
- fix segfault in atom map hash when using "clear". · 595aa7df
  Axel Kohlmeyer authored Oct 17, 2019
  
  595aa7df
- we need int64_t for both LAMMPS_BIGBIG and LAMMPS_SMALLBIG · 09c15ee6
  Axel Kohlmeyer authored Oct 17, 2019
  
  09c15ee6
- USER-MOLFILE cannot be configured with CMake 2.8.12, requiring 3.10. · 108b9a0a
  Axel Kohlmeyer authored Oct 17, 2019
  
  108b9a0a
- need to enable C compilation to detect BLAS/LAPACK on CMake 2.8.12 · 9a4f208e
  Axel Kohlmeyer authored Oct 17, 2019
  
  9a4f208e
- Merge branch 'master' into fix-compiler-warnings · 68adc56e
  Axel Kohlmeyer authored Oct 17, 2019
  
  68adc56e
- document COLVARS_LEPTON flag to CMake configuration · e4c77f04
  Axel Kohlmeyer authored Oct 16, 2019
  
  e4c77f04
- Merge pull request #1726 from akohlmey/singularity · 4e6f83ce
  Axel Kohlmeyer authored Oct 16, 2019
  4e6f83ce
- Merge pull request #1724 from lammps/lepton-cxx11-handling · 437c0e59
  Axel Kohlmeyer authored Oct 16, 2019
  437c0e59
- Merge pull request #1728 from evoyiatzis/patch-2 · 7d5bf968
  Axel Kohlmeyer authored Oct 16, 2019
  7d5bf968
- Update false_positives.txt · 10031e91
  Evangelos Voyiatzis authored Oct 16, 2019
  10031e91
- Update compute_gyration_shape.txt · 38c819c2
  Evangelos Voyiatzis authored Oct 16, 2019
  38c819c2
Oct 16, 2019
- Add -DCOLVARS_LEPTON, track user's choice via DISABLE_CXX11_REQUIREMENT · 2c9ae7ab
  Giacomo Fiorin authored Oct 16, 2019
  
  2c9ae7ab
- Merge pull request #1727 from yafshar/master · d02f8067
  Axel Kohlmeyer authored Oct 16, 2019
  d02f8067
- Update compute_gyration_shape.cpp · b023e93a
  Evangelos Voyiatzis authored Oct 16, 2019
  b023e93a
- make handling of (temporary) C++11 check disabling define behave consistent across CMake versions · 4aa47386
  Axel Kohlmeyer authored Oct 15, 2019
  
  4aa47386
- Merge pull request #1725 from charlessievers/fix_gjf_bugs · 6b0aba9d
  Axel Kohlmeyer authored Oct 16, 2019
  6b0aba9d
- document support for r-RESPA in pair style zero · 45e8a417
  Axel Kohlmeyer authored Oct 15, 2019
  
  45e8a417
- add support for single() and r-RESPA to pair style zero · b9727e0d
  Axel Kohlmeyer authored Oct 15, 2019
  
  b9727e0d
- Set KIM pointer appropriately for Energy · 681a0e12
  Yaser Afshar authored Oct 15, 2019
  
  681a0e12
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
- add false positives and correct spelling to have a clean spellcheck run on centos 7 · f3b2ec80
  Axel Kohlmeyer authored Oct 15, 2019
  
  f3b2ec80
- fix formatting and include example for setting compiler flags to enable C++11 · faf5ded7
  Axel Kohlmeyer authored Oct 15, 2019
  
  faf5ded7
- add SNAP to "most" preset, since it seems to be used more frequently these days · 9a3824bf
  Axel Kohlmeyer authored Oct 15, 2019
  
  9a3824bf
- fix incorrect order of commandline flags in example · 645df22e
  Axel Kohlmeyer authored Oct 15, 2019
  
  645df22e
- Singularity definition files for compiling LAMMPS · e4bbfc99
  Axel Kohlmeyer authored Oct 15, 2019
  
  e4bbfc99
- 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
- Conventional make tweaks to handle Lepton C++11 requirement · b6af3c7a
  Giacomo Fiorin authored Oct 14, 2019
  
  b6af3c7a
- Add CMake recipe for USER-COLVARS, test C++11 before including Lepton · b6a6638f
  Giacomo Fiorin authored Oct 14, 2019
  
  b6a6638f
- Upgrade Lepton library to version 2019-06-02 · e04a18fc
  Giacomo Fiorin authored Oct 14, 2019
  
  e04a18fc
Oct 14, 2019
- one more line of dead code · 6b197057
  Axel Kohlmeyer authored Oct 14, 2019
  
  6b197057
- remove unused variables and reduce unused parameter warnings · 31aa68db
  Axel Kohlmeyer authored Oct 14, 2019
  
  31aa68db
- fix "implicit fallthrough" warnings · 4fca2f1f
  Axel Kohlmeyer authored Oct 14, 2019
  
  4fca2f1f
- try to fix code processing norms for minimizers that looked incorrect · 661238f6
  Axel Kohlmeyer authored Oct 14, 2019
  
  661238f6
- correct prototype for -DLAMMPS_SMALLBIG (bigint == int only for -DLAMMPS_SMALLSMALL) · 29f2569e
  Axel Kohlmeyer authored Oct 14, 2019
  
  29f2569e

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