lammps:3bf0a4ba633d58107575d562e950c57ad12fad3f commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/3bf0a4ba633d58107575d562e950c57ad12fad3f 2019-05-30T06:30:54-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3bf0a4ba633d58107575d562e950c57ad12fad3f Merge pull request #1474 from stanmoore1/nl_mem 2019-05-30T06:30:54-04:00 Axel Kohlmeyer akohlmey@gmail.com Don't reallocate views every time in neigh_bond_kokkos https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9cc16c4f33557a74734c906bdfbe7e180a0066b8 Merge pull request #1479 from akohlmey/fixup_pair_quip 2019-05-30T06:30:10-04:00 Axel Kohlmeyer akohlmey@gmail.com Correctly and fully support pair style hybrid and hybrid/overlay for pair style quip https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d3cbccff3554a31a9f36f714d76a6de042757d58 whitespace cleanup 2019-05-29T14:42:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/29d36ffec0a2309d6329623ecd4cd673f0c583ff error out when not using metal units with QUIP 2019-05-29T14:40:09-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fec2f8f69b565cfee12434e6d33f33f296de95b0 update docs for fully supporting hybrid styles 2019-05-29T14:39:45-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c0cfceb95c1cb8cf889cf607331bf358f36169f6 fix off-by-one errors 2019-05-29T14:03:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/12fcf5f5ef1c7053938f54f08fa22e7e2dc89101 properly set up pair style quip for hybrid and hybrid/overlay 2019-05-29T14:00:33-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cb8d89855d937140167f09cb89cad6cf1af4b675 remove limitation to hybrid/overlay 2019-05-29T13:59:51-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c8d50c04a4e977cd14eb567e9a25e1cf55c897fe avoid memory leak and initialize class member pointers 2019-05-29T10:12:24-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2ee02cfadd4484833fa32c6a503c0941ce83fb98 Don't reallocate views every time in neigh_bond_kokkos 2019-05-24T11:27:09-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cfad0634ac0f0ebd91d5998388287f6393ab3ea0 Merge pull request #1465 from akohlmey/collected-minor-changes 2019-05-21T16:55:19-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes and bugfixes 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/d0c6484fb0daf67ecc8c193779a1e77e00363e8a add false positive 2019-05-20T15:15:51-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0349e9fee9edb4a3261c0153b5855dda31637ba9 update/correct list of example folders 2019-05-20T15:08:33-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/55116db8fb7778a5aad782dccbf1e51f6416a8d5 avoid segfault and print more meaningful error message with empty lines in co... 2019-05-20T14:15:04-04:00 Axel Kohlmeyer akohlmey@gmail.com 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/50082c287d181b6b34165a9a9542ef80e8a90471 sphinxcontrib-spelling has been updated for Sphinx 2.x. remove enforcing to u... 2019-05-18T15:41:38-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e3823a521c6b5d260399b4fd1e93478a9b96190f remove leftover references to removed MEAM package 2019-05-18T15:36:13-04:00 Axel Kohlmeyer akohlmey@gmail.com 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/7b264d35fa7eadffafcbe9a22e67977d733c38b8 remove dead code 2019-05-15T14:53:51-04:00 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