lammps:eab66f27fd51c5dd0cdbc0ae0fadbc71db5108b9 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/eab66f27fd51c5dd0cdbc0ae0fadbc71db5108b9 2019-09-19T10:27:54-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/eab66f27fd51c5dd0cdbc0ae0fadbc71db5108b9 Merge pull request #1681 from akohlmey/collected-small-fixes 2019-09-19T10:27:54-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes for next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c26c8aca4fd953c74bf1621f4362c03936b6f898 get rid of (evil) tabs and trailing whitespace in bundled Pizza.py components 2019-09-19T07:34:27-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/df3fad3b491d8ba9d1c596890b39003d5eb2b682 output number of processors when reporting a mismatch on reading a restart 2019-09-18T14:35:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/572235e66aa64dc4c7956e4589a65ef295bc8f81 Merge pull request #1660 from tanmoy7989/reorder_remd_traj 2019-09-17T17:29:50-04:00 Axel Kohlmeyer akohlmey@gmail.com python tool to reorder replica traj https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/28b634f20d28a33467c1288afea3af4ec3245586 some more whitespace cleanup 2019-09-17T16:10:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fd63b08f99e05d8c6b8816eef2e266aba4fbfd0a Merge branch 'reorder_remd_traj' of github.com:tanmoy7989/lammps into reorder... 2019-09-17T16:09:13-04:00 Axel Kohlmeyer akohlmey@gmail.com # Conflicts: # tools/replica/reorder_remd_traj.py https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/636a8aaef99dd8554b0a269c81a50a2b2a5b7842 whitespace cleanup, mention pip install --user 2019-09-17T16:06:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d4d5f241ebe1e49bbb2c3ae16dbc9fc217b2a75c use improper style fourier instead of non-existing style opls 2019-09-17T14:48:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8ff6122560d2e6f83035cd6b3dbd70f82c86f348 correct documentation of improper style fourier 2019-09-17T14:48:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7f037b6c3053d36ba51c2426a1f006abbf7be083 some more whitespace cleanup 2019-09-17T12:05:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/27f9ae1017003ff19a074ef33e4bbc387997c278 evil tab removal 2019-09-17T08:37:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0c9697a68537d431116fb8b57caf4bcbfc947c01 documentation whitespace cleanup 2019-09-17T08:35:20-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b2c6244b793ff95fcc160457c6e39f9160e89a10 fix typos 2019-09-17T08:24:40-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fb7a439cd23382d4106d7c7a32a6184b31771ac0 Merge pull request #1662 from akohlmey/hybrid-svector-fix 2019-09-17T08:21:15-04:00 Axel Kohlmeyer akohlmey@gmail.com Fix bugs in handling of local pair property computes with hybrid pair styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3e4f1d1cb8e088a61e2b04bfd7b959275193f1cf replace tabs 2019-09-17T08:02:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f81c1aae26c386f1af106722a54b72ea81859549 Merge branch 'master' into hybrid-svector-fix 2019-09-16T22:28:48-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/357ca4605c8d561b4ca3086b7fd1ef9360809555 Merge pull request #1677 from athomps/update-steinhardt-example 2019-09-16T21:11:55-04:00 Axel Kohlmeyer akohlmey@gmail.com Added log files and updated README https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e51e25882b3feb32f433e65402314dae0bf0662c Merge branch 'master' to clear KOKKOS CI failures 2019-09-16T16:39:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d357259cc495380eceee4c27f897066f2a492b86 Merge pull request #1669 from stanmoore1/kk_ports 2019-09-16T16:35:55-04:00 Axel Kohlmeyer akohlmey@gmail.com Port misc files to Kokkos https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/790d7d9fae8c6cc6e9bb4ad54953550a769df608 Added log files and updated README 2019-09-13T15:59:25-06:00 Aidan Thompson athomps@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c1e7294b4237906a60f852eca3aeba7437abb290 Merge branch 'master' into kk_ports 2019-09-13T12:30:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e8f94447f73de7d623e87432f25c8224fbd07743 Merge branch 'master' into hybrid-svector-fix 2019-09-13T12:28:45-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d62ef0df82d3848e6bb8056fe9cb18151b5f44fc add omitted cmake entries for recent KOKKOS package changes 2019-09-13T12:26:07-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4593e159efaee27ea6a8be67914762ca54e9c789 update docs to indicate KOKKOS support for dihedral style harmonic 2019-09-13T12:25:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5a07db8465ecc0058ed5686212d033c379a9c374 tweak docs for dump_modify units command some more 2019-09-13T12:07:39-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ca301f040b838fa79ab30137e5014951cbf4c610 add missing include for compiling with intel compilers without TBB 2019-09-13T09:47:02-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/548fd40e9a44abe483a147483f55500309031981 make certain that nvalues class member is initialized 2019-09-13T09:15:39-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7386956dc5b3275339f6d13515a4ea63fe450e46 remove misspelled word from false positives list 2019-09-13T08:52:09-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/be0587eab57303e98ada1c9ad89194a88e67a2ca Merge pull request #1670 from akohlmey/fix-rigid-nh-no-extended 2019-09-13T08:04:16-04:00 Axel Kohlmeyer akohlmey@gmail.com Consolidate constants and enumerators across rigid fix styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1f9decadf8a44a4c2e4138871531657de7d3e9be fix typo 2019-09-13T08:03:02-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fa164fffba94898a10bf182c74a84bd27d5a41fa explain new semantics for accessing pN for hybrid styles 2019-09-12T13:59:05-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1e0cd0b202242dec16c59390a730b02e5a3d41c0 separate out svector handling to new virtual functions, so it can be handled... 2019-09-12T12:30:22-04:00 Axel Kohlmeyer akohlmey@gmail.com separate out svector handling to new virtual functions, so it can be handled differently for pair styles hybrid and hybrid/overlay https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5d0c86be48dff6fc45966aa2a130e049487abe1c add omitted cmake entries for recent KOKKOS package changes 2019-09-12T07:33:22-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ce7c3e6864a23a230f299e50f646fe30bfe29f24 Merge pull request #1648 from athomps/add_w_l_orientorder 2019-09-11T14:08:33-04:00 Axel Kohlmeyer akohlmey@gmail.com Add w l orientorder https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/df63a53788ed2aebd38e762f09268635853efbfb Merge pull request #1650 from stanmoore1/kk_minimize 2019-09-11T14:04:47-04:00 Axel Kohlmeyer akohlmey@gmail.com Add Kokkos version of minimize https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/102db258bc8bb994ca85090467b65fbe8dd91f4b Merge pull request #1667 from edwardsmith999/master 2019-09-11T14:02:09-04:00 Axel Kohlmeyer akohlmey@gmail.com Adjusted compute_bond_local to allow components of force to be obtained. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/07cda306a6b5df6f9632fdaa574187c558a27397 Merge pull request #1668 from stanmoore1/kk_hpe 2019-09-11T14:00:24-04:00 Axel Kohlmeyer akohlmey@gmail.com Add support for HPE MPI to Kokkos package https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d918b17ee70db55233ffe24a88eb90f8b4102a63 Merge pull request #1664 from jrgissing/comm_modify-docs-tweak 2019-09-11T13:58:17-04:00 Axel Kohlmeyer akohlmey@gmail.com Comm modify docs tweak https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/34f73fddfe4bab4f573fe18c3205b6677c5366ea Added a missing break statement in fz component 2019-09-11T11:59:59+01:00 Ed es205@imperial.ac.uk https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f34f133f7d378cfe2e1b7ffaaaa40e94b42bae32 bugfix for pair style lubricate when used with walls 2019-09-09T18:03:43-04:00 Axel Kohlmeyer akohlmey@gmail.com