lammps:bd05228c71f31007f05ffb291d2465ae603fda22 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/bd05228c71f31007f05ffb291d2465ae603fda22 2019-05-21T16:55:05-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bd05228c71f31007f05ffb291d2465ae603fda22 Merge pull request #1464 from akohlmey/group-group-coord-num 2019-05-21T16:55:05-04:00 Axel Kohlmeyer akohlmey@gmail.com Add option to restrict coordination number by group https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0f1e4b0504b660e394e4b9dca60b2c29445b9cdd Merge pull request #1467 from stanmoore1/eam_kk 2019-05-21T16:54:51-04:00 Axel Kohlmeyer akohlmey@gmail.com Fix bug in pair_style eam/alloy/kk and pair_style eam/fs/kk https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/10419345682dfdf224c3cf8833a2ae3a346b7f9f Fix bug in pair_eam_alloy_kokkos and pair_eam_fs_kokkos 2019-05-20T10:01:40-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/35bb2ac2a30095e9a3e621cf21fb898ed9742535 fix typo 2019-05-18T09:25:20-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c7eb9a86262b1553a10cddef98982580f9b31b82 there really isn't a problem with calling this compute multiple times 2019-05-17T15:26:35-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fb8d31422d2a41f596489e088b753610d4a8c8b2 fix typo 2019-05-16T09:06:17-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/27a2d0cbd4eaef91226d73fb697d24532dc4c039 add option to restrict coordination number by group 2019-05-16T08:55:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/267782d68936ce44e2afefa1efa33f03b08db35b Merge pull request #1459 from akohlmey/next-patch-release 2019-05-14T21:30:28-04:00 Axel Kohlmeyer akohlmey@gmail.com Step version string for next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f2b293d93b57fda7740897e44be8ef73c2ba8e9e Merge pull request #1460 from akohlmey/collected-small-changes 2019-05-14T17:55:36-04:00 Axel Kohlmeyer akohlmey@gmail.com Some more small changes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6e842ba84a8ec87ddfaa10b407d662186dd98693 fix typo 2019-05-14T17:36:26-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/30dc7f70b5a849f2aafd92c79df9329bc592ea14 correct repeated words in docs 2019-05-14T17:13:46-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/98702cc0b9fde12add58cd054b32b261c670aadd Merge pull request #1461 from lammps/doc-tweak-hyper 2019-05-14T17:10:23-04:00 Axel Kohlmeyer akohlmey@gmail.com add missing formatting info https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/67532684f9d3b8b3cb642bc812ad8ecc6f1d7019 add missing formatting info 2019-05-14T14:02:54-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2c51511325f0486955ae2e9eb31b074543e7cce3 update logfiles for SPIN package with cubic anisotropy 2019-05-14T15:49:41-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1d5ada136a8021c34f2aad7223f394a1b49b2ac1 should set one_coeff flag to 1 in potentials requiring 'pair_coeff * *' 2019-05-14T15:24:37-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4a4dcef7b73f2f6892c2557004969f0eb11d7202 whitespace cleanup in pair style e3b 2019-05-14T15:24:37-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4dc90b367ecf596f7ccbcb9d341fef0615610069 Merge pull request #1458 from wmbrownIntel/user-intel-bigbig 2019-05-14T15:09:06-04:00 Axel Kohlmeyer akohlmey@gmail.com USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/091dbfa2653f0521265fb0ace01e627fb6a6cdc1 Merge pull request #1457 from julient31/fix_cubic_aniso 2019-05-14T15:08:21-04:00 Axel Kohlmeyer akohlmey@gmail.com Adding a cubic anisotropy in the SPIN package, documentation corrections https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a26dc1b356e914ed185e3a24316481c945de1578 allow using -DLAMMPS_BIGBIG also with CMake 2019-05-14T14:35:41-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d8fb17e2cb2f53a295f4c7f9f074c723405574ac Step version string for next patch release 2019-05-14T10:01:43-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/322c244becf02b8daf020636a9521ecb4a82b4a0 Merge pull request #1456 from akohlmey/fix-mapping-for-KC-etc 2019-05-13T21:12:58-04:00 Axel Kohlmeyer akohlmey@gmail.com Fix element mapping and a few other issues for interlayer potentials https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/60f6c3f3dc05909c4c2ac09a8478d7770f7086e5 Merge pull request #1428 from sstrong99/e3b 2019-05-13T21:12:26-04:00 Axel Kohlmeyer akohlmey@gmail.com add E3B water model to USER-MISC package https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c911a44298df9e24ec1d1f317a4e269b9317179e Merge pull request #1450 from akohlmey/cmake-latte-pass-cmake-settings 2019-05-13T21:11:24-04:00 Axel Kohlmeyer akohlmey@gmail.com Pass more cmake settings to LATTE downloaded library build https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/52e3aeab3307d8d4351d47937232e2b56e5b2f97 revert incorrect changes in commands_list.txt 2019-05-13T21:05:26-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3a8b3a119ff9245fe2c1fafba25cb73c165d24b7 Merge pull request #1451 from rbberger/atom_vec_bond_kokkos_fix 2019-05-13T20:59:51-04:00 Axel Kohlmeyer akohlmey@gmail.com Add missing molecule_flag=1 in atom_vec_bond_kokkos https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8e18f2bf7eb0bd8bbaeb8dd1bc2784ce8d54dafb Commit2 JT 051319 2019-05-13T17:32:44-06:00 julient31 julien.tranchida1@gmail.com - corrected doc issues https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/11f223416c8b3e2a1a3cbdbbd25214b988663311 Commit JT 051319 2019-05-13T16:59:39-06:00 julient31 julien.tranchida1@gmail.com - added a cubic anisotropy in fix_precession_spin - added associated doc and examples - corrected neb/spin commands in doc/src/ - added tools/spin/ description https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d3d4b420bac708c0959b9a750ea13495dfa1f8fa USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for... 2019-05-13T05:02:46-07:00 Michael Brown michael.w.brown@intel.com USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/805cc18b2daaea1d443edc4096b464a24aa1f4e5 Merge branch 'master' into e3b 2019-05-12T22:22:31-05:00 Steven Strong sstrong99@users.noreply.github.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e228555aeda9c1ec8f61b44df7f5e8fc0e19fc5a more consistency changes for interlayer potentials 2019-05-11T17:05:27-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8eeb92b82b542ff4e320494786f582472f1ab32c restore original coeff() code with one modification. now setflag is only set... 2019-05-11T17:04:57-04:00 Axel Kohlmeyer akohlmey@gmail.com restore original coeff() code with one modification. now setflag is only set for pairs of types that both are mapped to elements (and thus not NULL) https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c581e9349adea8176de5033b5febe534f3e4aeb8 update interlayer potential examples for now requiring CH.rebo potential file... 2019-05-11T16:46:21-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b2942cbafae5c8a1c85975b43535f0a4cfa4fa20 correctly handle coeff statement for ilp/graphene/hbn 2019-05-10T21:07:54-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c86359966cd06edbde0f985e40c0e8c25affa37b error out when offset flag is unset via "pair_modify shift no" 2019-05-10T21:07:05-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a7c9560dc15ead825056070d5c82054f7fa2e799 Merge pull request #1453 from mjwen/pair_drip 2019-05-10T20:44:28-04:00 Axel Kohlmeyer akohlmey@gmail.com add pair style drip https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/03505a6c48533a4f37eddee460c3191bd8051cba Merge pull request #1455 from lammps/doc-tweak 2019-05-10T20:42:39-04:00 Axel Kohlmeyer akohlmey@gmail.com mis-labeling of some rigid fixes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/238382e0cac9516d8925fbfe2b665133665de5a7 fix handline of setflag and coeffs to correctly work with system, that have e... 2019-05-10T10:26:33-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2bc089db27092736d79417f14dc058f0d06ec695 mis-labeling of some rigid fixes 2019-05-10T07:42:11-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/799f4061f48d57beefdf8dd43e6a59683fcbac90 Merge pull request #3 from akohlmey/pair_drip 2019-05-09T12:18:11-05:00 Mingjian Wen wenxx151@gmail.com Update to master with refactored REBO pair style and adjusted examples https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2f580380a4a29bf6c163fa77cc3681927203923e adjust drip potential example for new requirements for pair style rebo. recre... 2019-05-09T12:29:38-04:00 Axel Kohlmeyer akohlmey@gmail.com