lammps:b2b621a2e18b62521972782e9bf01e0434188e9d commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/b2b621a2e18b62521972782e9bf01e0434188e9d 2017-06-30T11:08:02-06:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b2b621a2e18b62521972782e9bf01e0434188e9d Merge pull request #547 from akohlmey/collected-bugfixes 2017-06-30T11:08:02-06:00 sjplimp sjplimp@sandia.gov Collected small bugfixes and updates https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b5250d11f63c02a0a11a6224efe4e12e3967d3e9 Merge pull request #545 from akohlmey/issue-and-pull-request-templates 2017-06-30T11:06:58-06:00 sjplimp sjplimp@sandia.gov Add folder .github containing administrative files for use with GitHub https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f6faad335cf5e4be18a410944c0de0d0ec71b3cb update documentation for nb3/harmonic pair style according to e-mail to lammp... 2017-06-30T11:37:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d0470799ac8b491b6e88179cd03554f875698b76 consistently check for all per-atom-type masses being set only when per-atom ... 2017-06-28T06:26:21-04:00 Axel Kohlmeyer akohlmey@gmail.com rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/661e51b6079cabf4341429cbb08244c2828dbd15 remove non-ascii characters and spell check 2017-06-27T00:38:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d076040471ca4033c804160aacabe7cdf5097807 use itemized list instead of paragraphs for links at the top 2017-06-27T00:24:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2f9c0a3b8efdd1e1ec09c7c5ccc4c25678a2e955 more formatting issues addressed 2017-06-27T00:23:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b9d213ee2bfb157dd94e1c0affae8bb33b0c79cf update formatting for contributing ToC 2017-06-27T00:21:29-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fa3c7727e103a4628e8e12047c92132706b1c5d6 contributing guidelines, issue and pull request template are now feature comp... 2017-06-27T00:17:37-04:00 Axel Kohlmeyer akohlmey@gmail.com This is still a draft and in need of editing, proofreading and testing for formatting. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f7077d96726ee68d3b3ff0fa37412ff6bde54365 Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collecte... 2017-06-26T11:27:31-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f89a7266bfefc08490179aa05ac5cd0e8c4b860b make USER-INTEL compilable again with gcc and without OpenMP active 2017-06-25T23:57:42-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1370385c8c9f6879e538e2aeaf39ee69f3131ab7 patch 23Jun17 2017-06-23T17:10:59-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2240c3d7d3a858a2aab5512bc2deee432205074e Merge pull request #548 from lammps/doc-update 2017-06-23T16:48:37-06:00 sjplimp sjplimp@sandia.gov doc page clarifications for CHARMM energy and dipole pre-factors https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4fcbd58d5a32656bd4fedd7b1ac486b5b6b8f137 doc page clarifications for CHARMM energy and dipole pre-factors 2017-06-23T15:54:14-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c2c6dc14588a8aafe95fde74bbc0ae8c3db0d043 remove spurious comment line 2017-06-23T16:24:37-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/18983c307e96b0c0c8c07f954c999244156651bb fix qeq/reax/omp bugfix from metin 2017-06-23T16:24:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/25a5d12af38656ca91ca05942f5d891ec7b13b12 Merge pull request #541 from lammps/charmm 2017-06-23T09:10:04-06:00 sjplimp sjplimp@sandia.gov use CHARMM energy conversion factor with new CHARMM pair styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/05fbf93455189f5eaac373cf52b32a7feb56f7d2 skip deleting internal data before setup has been run 2017-06-23T10:37:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/374eef2b175259701985446852c6de1d53475547 add first draft of issue template 2017-06-23T01:13:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dc7243838b8c973d3b089880c8ea1b03154c90db first draft of a contributor's guide file 2017-06-23T00:54:20-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/57d5cfede3910dbb03fc47062efaae3c78d5db81 add first draft of a pull request template 2017-06-22T23:07:09-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/feb500b52684965dd398acd80e78de35188f1d4a reword the kspace_modify fftbench keyword docs to reflect the current state... 2017-06-22T19:17:41-04:00 Axel Kohlmeyer akohlmey@gmail.com reword the kspace_modify fftbench keyword docs to reflect the current state (i.e. off by default) of code https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a714b5774132011a0199031b535277bd4c3137ae make neighbor list reset message for minimization more explicit 2017-06-22T19:07:57-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c5430b0a26075fe20c65fe2ad70762e113f77d55 print info messages when changing qqr2e constant in fully CHARMM compatible p... 2017-06-22T18:41:44-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/60c3f3d64c5872febe9def2f0b94651b5304e415 use CHARMM energy conversion factor with new CHARMM pair styles 2017-06-22T09:15:15-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7a4a56985986728dfbf736316b4973e1c613dc92 Merge pull request #540 from lammps/neighrespa 2017-06-22T07:54:12-06:00 sjplimp sjplimp@sandia.gov fix issue with rRESPA inner/middle neighbor lists https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4fc3f4f7e563c183c6bc4cc65d9fc12caa71a6ed Merge pull request #538 from akohlmey/collected-small-changes 2017-06-22T07:52:21-06:00 sjplimp sjplimp@sandia.gov Collected small changes and bugfixes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b0ddabbcde943175f6e742741a664e6e85ed9f9f update examples for fix filter/corotate to comply with new CHARMM restrictions 2017-06-22T00:19:21-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/de3157f720b3a5c2b5632dba138bbec7d099e2fa document new restrictions to CHARMM compatible dihedral styles 2017-06-21T19:31:40-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0c6a7517511b348131cb803dfd6bcbd7d927c85a may check for 1-4 scaling factors in CHARMM dihedral styles only when... 2017-06-21T19:29:31-04:00 Axel Kohlmeyer akohlmey@gmail.com may check for 1-4 scaling factors in CHARMM dihedral styles only when "weightflag" is set, since they may be used with amber https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/612b44a8951e8d90c79422e853e0e57504941aff enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw 2017-06-21T19:15:52-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/684b7334a56cf65abe98d886af617c193c210b16 enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair 2017-06-21T19:08:02-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1fc2eb1e3e4bea2f857f334b485c797e2a0a788e fix issue with rRESPA inner/middle neighbor lists 2017-06-21T15:12:51-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e69ef56f108e4cb0e34ddd97d67ea15ab5fe646c Merge pull request #539 from lammps/neighsize 2017-06-21T15:03:12-06:00 sjplimp sjplimp@sandia.gov insure compute pair/property local will use a copy of granular neighbor list https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7dc380b113d8b8955c0c55db0cf601fe4fa7b31d insure compute pair/property local will use a copy of granular neigh list 2017-06-21T12:44:35-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1a77135ed65b932eadbc646df4e0114ed3c62cfe whitespace cleanup in docs 2017-06-21T09:38:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f45c7e1fb023b6d0d67ae3ac01e02c27a4bdfbbb update fix ti/spring docs to reflect it is part of USER-MISC 2017-06-21T09:36:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0cfe8980d4cae5eda8f316aa7939c5af1cc5f883 dead code removal 2017-06-20T22:07:40-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2988508cee98a57fcb4ef769a406a5494fd18edf correct indexing bug in pair style lj/long/tip4p/long 2017-06-20T17:53:45-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/15c596153aaac11a9412ca3128abe76577ba3f18 remove dead code 2017-06-20T17:38:28-04:00 Axel Kohlmeyer akohlmey@gmail.com