Commits · 3d7881b3d77e601c17e6acb09bca466f7538ad38 · 郑智淋 / lammps · GitLab

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Oct 26, 2019
- Merge pull request #1734 from jrgissing/arrhenius_constraint · 3d7881b3
  Axel Kohlmeyer authored Oct 25, 2019
  3d7881b3
- Merge pull request #1731 from akohlmey/safe-fread-calls · 6282f9aa
  Axel Kohlmeyer authored Oct 25, 2019
  6282f9aa
Oct 23, 2019
- Merge pull request #1738 from akohlmey/singularity-update · 634c0537
  Axel Kohlmeyer authored Oct 23, 2019
  634c0537
Oct 22, 2019
- Add PowerTools repo for CentOS8 Singularity definition · 648799ef
  Richard Berger authored Oct 22, 2019
  648799ef
Oct 21, 2019
- include info about ready-to-use images uploaded to the singularity library · 054766a3
  Axel Kohlmeyer authored Oct 21, 2019
  
  054766a3
- update singularity definition files · 5200d60d
  Axel Kohlmeyer authored Oct 21, 2019
  
  5200d60d
- doc typo · e4440232
  jrgissing authored Oct 20, 2019
  
  e4440232
Oct 20, 2019
- add lowercase 'arrhenius' keyword to spellcheck · a69bd040
  jrgissing authored Oct 19, 2019
  
  a69bd040
- bond/react: Arrhenius constraint · d4291435
  jrgissing authored Oct 19, 2019
  
  d4291435
- Merge pull request #58 from lammps/master · 5d475088
  Jacob Gissinger authored Oct 19, 2019
  5d475088
Oct 19, 2019
- mass replace calls to fread() with utils::sfread() · 73892711
  Axel Kohlmeyer authored Oct 19, 2019
  
  73892711
Oct 18, 2019
- refactor sfgets() and sfread() to both allow NULL filenames and guess from... · e2988c5c
  Axel Kohlmeyer authored Oct 18, 2019
  e2988c5c
- more use of utils::sfread() · fe204908
  Axel Kohlmeyer authored Oct 17, 2019
  
  fe204908
- handle the case where /proc/self/fd/# does not exist (anymore) · 63cb0775
  Axel Kohlmeyer authored Oct 17, 2019
  
  63cb0775
Oct 17, 2019
- use new utils::sfread() utility function in several classes · cad62930
  Axel Kohlmeyer authored Oct 17, 2019
  
  cad62930
- added a safe fread variant with error checking. · 7d1cd63e
  Axel Kohlmeyer authored Oct 17, 2019
  
  7d1cd63e
- 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
- Merge pull request #1725 from charlessievers/fix_gjf_bugs · 6b0aba9d
  Axel Kohlmeyer authored Oct 16, 2019
  6b0aba9d
- 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
- 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
- don't include USER-PLUMED in "most" preset · 28c9255f
  Axel Kohlmeyer authored Oct 14, 2019
  
  28c9255f

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