lammps:cbdc5dba13399718e0f2f48f545b438e774e49a6 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/cbdc5dba13399718e0f2f48f545b438e774e49a6 2019-07-08T18:09:41-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cbdc5dba13399718e0f2f48f545b438e774e49a6 fix bug in atom style wavepacket 2019-07-08T18:09:41-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cfaa53729697d88ecf1c5bb7453306b887823f5a use alternate implementation of numeric conversion functions 2019-07-08T17:51:37-04:00 Axel Kohlmeyer akohlmey@gmail.com these new functions allow to choose between aborting with Error::one() and exiting with Error::all(). in the long run those should replace all of the functions in Force. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b469ff6791c2d35a417696f6a0cc4df4bac8a082 need to include 'force.h' header for conversion functions 2019-07-07T16:06:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/15e1b39531f6d7f17d748b1e1358f5839ffba641 validate more numbers read from data files through using... 2019-07-07T15:52:21-04:00 Axel Kohlmeyer akohlmey@gmail.com validate more numbers read from data files through using force->numeric()/force->inumeric() instead of atof()/atoi() https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b727f0b1268039246d4e295839cf3732f4aeb597 Merge pull request #1537 from akohlmey/refactor-input-file-handling 2019-07-01T17:28:15-04:00 Axel Kohlmeyer akohlmey@gmail.com Refactor input file processing flow of control https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/63fa63fb1c9ff5cdb1fc2a5ca3ac28ba5bd6a0fa Merge pull request #1538 from dsbolin/gran_mods 2019-07-01T17:27:55-04:00 Axel Kohlmeyer akohlmey@gmail.com Bug fixes to pair granular https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f7329c0f43d134a8b2f076497853c58caf105d6c Merge pull request #1540 from stanmoore1/kk_snap 2019-07-01T17:27:34-04:00 Axel Kohlmeyer akohlmey@gmail.com Port Recent SNAP changes to Kokkos https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/559c187964622098a5eaa2e79d970e414eb6fa72 Update SNA::memory_usage() 2019-07-01T08:20:48-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/61a7730bb5a0e999f5e8a02e13559c2a42c4b978 Merge branch 'master' of github.com:lammps/lammps into kk_snap 2019-07-01T08:14:30-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a8d4ac74fa7082badf48a3aea27d981e18f07d53 Remove temporary ulist variable 2019-07-01T08:13:53-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e91539d4b52706bd16c5f22e5e3a8b719aa23bae Cleanup 2019-07-01T08:11:49-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/62bddd47ee99ecbc2f7bee7a5d091e26ba667242 limit number of nested include file levels to 16 2019-07-01T00:01:41-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/33d3bd7a8d9c73740035d57ad194d2c05cc68146 Merge pull request #1547 from rbberger/docs_fix 2019-06-30T17:15:25-04:00 Axel Kohlmeyer akohlmey@gmail.com Workaround to make formatting of code blocks consistent https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8fdba2ded13a64d35f53ed66e5db4cdd932a82ec Merge pull request #1546 from stanmoore1/kk_update 2019-06-30T17:15:06-04:00 Axel Kohlmeyer akohlmey@gmail.com Update Kokkos library in LAMMPS to v2.9.00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a720aedabcbdcfb0a43cd405407954a8ce84769e Workaround to make formatting of code blocks consistent 2019-06-28T20:54:10-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ea2e73119da7c6c7633da5073d8cef8ed8e05b5c Update Kokkos library in LAMMPS to v2.9.00 2019-06-28T11:23:24-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5eabc820240604ef4ea3859d054e6c03febc3827 Restore lost changes 2019-06-28T10:17:22-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d918432047743f70a0650713ba7a21f0935d5245 Fix issue with compute_duarray 2019-06-28T09:54:24-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/73968f10d5fc0cc347342c8a681267f27bdc4a33 Merge branch 'kk_snap' of ssh://github.com/stanmoore1/lammps into kk_snap 2019-06-28T09:44:36-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/400af0edac6bba44f41e43186cd72501d07a7e6a Merge branch 'master' of github.com:lammps/lammps into kk_snap 2019-06-28T09:02:07-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1e2aeed2acaf19d055445c0eadc8eaac634299cb Remove no-op 2019-06-27T08:53:58-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/60adaa24cb8f19d9effc6da6f1ea6967c736a947 Remove redundant computation 2019-06-27T08:52:34-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7f342b1cd0711c73a5e37797877dd7dc3a74513d Merge pull request #1539 from junghans/fix_include_for_ppc64le 2019-06-27T00:26:33-04:00 Axel Kohlmeyer akohlmey@gmail.com add missing include needed on ppc64le https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2be0fd61802b824363308985f415b40e8fb0e38a Fix GPU issues 2019-06-26T16:22:37-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8c3d18520dd40ee990252aff3e9fb1e5f120b9a0 add missing include needed on ppc64le 2019-06-26T10:45:31-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f1dfcaf514948935724df4b0b754adecfca3cf04 WIP 2019-06-25T14:47:21-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e08146c31fa887300dbba54ee01e3f69782440e5 Allow twisting torque to be used without rolling torque in pair granular 2019-06-25T12:06:18-06:00 Dan S. Bolintineanu dsbolin@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8fd1aaba7e13ee85bee1015ff3ec954b887ed116 Merge pull request #1535 from evoyiatzis/class2 2019-06-25T06:00:06-04:00 Axel Kohlmeyer akohlmey@gmail.com Implementation of inner/middle/outer compute methods for lj/class2/coul/long https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/50e76ff7a1369efdb1c6238d0c937d802db10f6f restore virtual keyword and empty lines in comments 2019-06-25T05:59:29-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/423eebda25f381c0cdd6a9e17815204c3081811c restore header 2019-06-25T05:57:48-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f6842e643e43666164d0910065bbcd3a09028765 Merge pull request #1525 from akohlmey/collected-small-changes 2019-06-24T23:55:50-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes and fixes for the next patch https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5f7c4fb66846015e08cc0b293a963346377d3e1e Merge pull request #1534 from uihsnv/archlinux_pkg 2019-06-24T23:55:09-04:00 Axel Kohlmeyer akohlmey@gmail.com Archlinux install documentation https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/13237155c8f3d01be9a7b9375672d56bd2e787d5 make processing of Input::file(const char* filename) more like processing an ... 2019-06-24T14:24:54-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7f26862f9841ebaab34961288eca4a5ba1187e9c simplify nested include file handling 2019-06-24T14:16:51-04:00 Axel Kohlmeyer akohlmey@gmail.com # Conflicts: # src/input.h https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/826a14f54ab8bef2472ef16876706ee2f95897e5 add workaround for handline include files 2019-06-24T14:16:00-04:00 Axel Kohlmeyer akohlmey@gmail.com # Conflicts: # src/input.h https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a36d2573cffef6e5cfe3b5b46d581a955941e821 make certain, we are not mixing cutoff and long-range coulomb when looking cu... 2019-06-24T09:10:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8b49cac86a4dc1f9b484e33a744e7e41aa9055ef correct dimensionality of cut_coul property in Pair::extract() 2019-06-24T09:09:22-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2159a8c44a45330f04283b860a6decc04db800a6 Arch specific words 2019-06-24T16:14:29+05:30 Vishnu V. Krishnan vishnugb@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3e93881e44977907fcf321e427416f765aca8b34 store compute_tally array in restart and read it back. fix memory leak. 2019-06-24T05:28:54-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/171d74f2f277896ee7e45a85d5aac775d0a06e3a remove class member name clashes. Pointers contains `infile` so we rename oth... 2019-06-23T16:43:54-04:00 Axel Kohlmeyer akohlmey@gmail.com