lammps:9d51ee17b0d8f82af96e8da6e610e1258c5d8270 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/9d51ee17b0d8f82af96e8da6e610e1258c5d8270 2019-05-30T22:23:50-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9d51ee17b0d8f82af96e8da6e610e1258c5d8270 change the default for gcc 9.x and beyond to not enable OpenMP by default eve... 2019-05-30T22:23:50-04:00 Axel Kohlmeyer akohlmey@gmail.com change the default for gcc 9.x and beyond to not enable OpenMP by default even if it is found to be supported this is so that using CMake by default will compile LAMMPS, since gcc 9.x expects different sharing semantics for constants than previous versions. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/daac3f7102f4d12b05d9ec24d13bfdf675496623 Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style 2019-05-30T06:34:56-04:00 Axel Kohlmeyer akohlmey@gmail.com Improved error messages when a style is not found 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