lammps:27cd78b96ddec36559e34e4ffd0fd4c0bf5845d3 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/27cd78b96ddec36559e34e4ffd0fd4c0bf5845d3 2019-06-03T22:58:20-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/27cd78b96ddec36559e34e4ffd0fd4c0bf5845d3 Merge pull request #1488 from akohlmey/doc-removed-features 2019-06-03T22:58:20-04:00 Axel Kohlmeyer akohlmey@gmail.com Document removed features https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dd97a7540e0f5b2ac7005a9fedeba5af77746f38 Merge pull request #1486 from sstrong99/patch-1 2019-06-03T22:58:02-04:00 Axel Kohlmeyer akohlmey@gmail.com Fix error in E3B documentation https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a98162694811396c2a02f652056b644a51c88547 mention restart2data as removed feature as well 2019-06-03T09:01:22-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5f79a9ef805003abb21a645fbc97ad3b6396f21d mention dummy commands with error messages that have been added instead of re... 2019-06-02T21:51:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/674e3975a8e3227ce60ac1d5894a727e0483199d add section to the Commands chapter listing and explaining removed packages a... 2019-06-02T21:47:29-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d0286b3de1126aaad678c3c9780e28c88c1884d2 remove mention of USER-CUDA package and fix typo 2019-06-02T20:19:17-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6175f2dce8937d7155a21b39886d9a1540430e2b Fix error in E3B documentation 2019-05-31T15:03:04-05:00 Steven Strong sstrong99@users.noreply.github.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dc1e31506ee1a577e03c3069d66e712d79a9c6c8 Merge pull request #1480 from akohlmey/next_version 2019-05-31T14:40:13-04:00 Axel Kohlmeyer akohlmey@gmail.com Step version string for next release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/68d69955d0bebbf8c6a93501aadbaf0d59dcee20 fix off-by-one error 2019-05-31T14:38:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5f657b91842de2b649c3097828085e717ea7198d step version string for next release 2019-05-31T14:37:31-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3e4fd3dade4e292529b71ae1ab11769a3cbcf534 Merge pull request #1484 from akohlmey/reneighbor-64-bit-restart-fix 2019-05-31T13:05:53-04:00 Axel Kohlmeyer akohlmey@gmail.com Restart updates for fixes atom/swap, deposit, and gcmc https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3e05b983c1cc02b5923f93490981311e3d8bea42 Merge pull request #1483 from akohlmey/cmake-workaround-for-gcc-9 2019-05-31T13:05:37-04:00 Axel Kohlmeyer akohlmey@gmail.com Do not enable OpenMP by default for gcc 9.x with CMake https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d8a30a9697127267a64663c855a61470e87b09d5 Merge pull request #1475 from akohlmey/collected-small-changes 2019-05-31T13:05:21-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes for stable release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8b169d97f5fc063081edaec35764412cc97d12a3 update documentation for updates to fix restarting 2019-05-31T00:58:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f73c848ee404be8a704bf247e42b99b14bf8b6d2 detect and error out when timestep was reset when restarting fixes atom/swap,... 2019-05-31T00:31:36-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4243af30d7ed4781534730adf11c417ffd9148c1 properly store 64-bit integers for next_reneighbor into double type buffers f... 2019-05-31T00:23:12-04:00 Axel Kohlmeyer akohlmey@gmail.com also store number of attemps and number of successes in restart and retrieve those from it 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/c903a110fea048b2de3375e550a602565f00a77c fix typo 2019-05-30T18:36:09-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/02e7dd571660b12eb79c4a2dc2878ce7ff606364 also allow %e in format variables of suffix 2019-05-30T14:52:26-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1a5c3c6dcbdf0fc35c13b25a02096e991d19a2e0 add check that allows only %f and %g conversions in variable format strings 2019-05-30T14:46:07-04:00 Axel Kohlmeyer akohlmey@gmail.com 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/8dcd6fc48ce94abcc65f889c4cc3c7e8b8cfe284 provide alternative to gettimeofday() for MSVC compilation 2019-05-29T20:13:26-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a48f1cbf00c6162770ef5d76689ef001fb4ecea2 fix spelling error 2019-05-29T20:07:00-04:00 Axel Kohlmeyer akohlmey@gmail.com 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/e82e1c695a8233905fe2d35babb4b1f13e5a5fe4 correct links in package documentation 2019-05-24T19:45:48-04:00 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