lammps:28b634f20d28a33467c1288afea3af4ec3245586 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/28b634f20d28a33467c1288afea3af4ec3245586 2019-09-17T16:10:32-04:00 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/cde16580c086e98917042ea5648d3675b64e8d02 fixed alphabetical ordering in Tools.txt and added a line highlighting the to... 2019-09-09T14:15:05-07:00 tanmoy.7989 tanmoy.7989@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/91a19719773e02f05de9b44c418a6d93cc2a143c added a line to tools/README and fixed the alphabetical ordering in docs 2019-09-09T02:04:59-07:00 tanmoy.7989 tanmoy.7989@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f41a1f83030f343aa1df647f269405e917adbc6c vectorized in parts and made changes as suggested by evoyiatzis 2019-09-08T10:43:22-07:00 tanmoy.7989 tanmoy.7989@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bbb0f5740efd2c4ea6734a29e1fe54271f3d2f92 link to data.peptide was deleted by me by mistake. Now that it's re-added, I... 2019-09-06T11:18:33-07:00 tanmoy.7989 tanmoy.7989@gmail.com link to data.peptide was deleted by me by mistake. Now that it's re-added, I revoked (un-necessary) changes I made since to the in.peptide input script https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/82423ff4e09c50ec49ad81d21d5bc2efb27ee141 re-add link to data.peptide file, which got deleted somehow 2019-09-06T13:25:31-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/718567f0c0c788d23af5bff05fae4e789781392f merging after deleting data.peptide per PR 1660 2019-09-05T21:25:13-07:00 tanmoy.7989 tanmoy.7989@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4fdece59a593d9257d298eeda8db2869d3041e49 (a)fixed bz2 import, (b)linked to data.peptide in examples/peptide, (c)added ... 2019-09-05T21:19:57-07:00 tanmoy.7989 tanmoy.7989@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/24f1981e31f9041955a4269c983b6389cf212137 use link instead of copy of data file for replica tool example 2019-09-05T14:10:02-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/96c21bec982e2cfcff03aba3a24c99fac9c1dd8a added new valid words to doc/utils/sphinx-config/false_positives.txt 2019-09-04T23:16:19-07:00 tanmoy.7989 tanmoy.7989@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/21699b89e0ac20f1c6380c99b59456ad4a3e0f70 python tool to reorder replica traj 2019-09-04T15:26:10-07:00 tanmoy.7989 tanmoy.7989@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0b34db7881532856fe293c3297e710ed872e20ca Merge pull request #1642 from lammps/chunk-doc 2019-08-25T20:16:35-04:00 Axel Kohlmeyer akohlmey@gmail.com add another example to Howto chunk doc page https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/438400e5fe11d13b2058f015a54636a5276c66f9 Merge pull request #1644 from rbberger/kokkos_cmake_fix 2019-08-25T20:15:38-04:00 Axel Kohlmeyer akohlmey@gmail.com Add missing npair style for KOKKOS when using CMake https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/09937c99418a798ae0cd62e3e21593065ddcb284 Add missing npair style for KOKKOS when using CMake 2019-08-22T18:36:36-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cb999ad65f31825dbc932127ef6db66201a6251c fix typo 2019-08-22T13:46:24-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c74f5ae41683871ce2c42658c86baed680f6441d add another example to Howto chunk doc page 2019-08-22T11:37:21-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1599fcef12c6c719fdd7898e65685c93ce31b12b Merge pull request #1640 from akohlmey/fix-wall-morse 2019-08-21T22:17:08-04:00 Axel Kohlmeyer akohlmey@gmail.com Implement fix wall/morse https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ad83f0e2e36d6658bccc9524ca0c196efc6fe3e8 update docs to add morse in a similar style to fix wall/region 2019-08-21T17:12:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/aac557a98f72d366695b19f5dd39264f6baa68b8 integrate fix wall/morse docs properly into manual 2019-08-21T16:00:14-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6a584672e853005bf7e2040343049dc835e9430f implement fix wall/morse based on fix wall/region and fix wall/harmonic 2019-08-21T16:00:14-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/82b3fad152518cf1f2503025458af62144a04017 Merge pull request #1628 from erozic/feature-wall-region-morse 2019-08-21T11:47:43-04:00 Axel Kohlmeyer akohlmey@gmail.com Added "morse" style to the "wall/region" fix https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bf85bff78370ce18e36e8507ae64301ffba6ac72 Merge pull request #1641 from rbberger/fix_external_via_python 2019-08-21T10:54:59-04:00 Axel Kohlmeyer akohlmey@gmail.com Extend lib interface to allow setting fix external callbacks https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cfa9179b28b536070518f033d80adef74a5f85c7 Merge pull request #1503 from etomica/master 2019-08-21T00:12:16-04:00 Axel Kohlmeyer akohlmey@gmail.com Implement HMA compute in LAMMPS https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/42b282fe36e953d198d2995eff5d58fed796170f Merge pull request #1637 from dsbolin/granular_bug_fixes 2019-08-21T00:09:04-04:00 Axel Kohlmeyer akohlmey@gmail.com Bug fix for fix/wall/gran https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c686df1aba471d4d959e966b43fecae6c3b855ae Merge pull request #1621 from akohlmey/collected-small-fixes 2019-08-20T19:36:10-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small fixes and updates https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ffc023adfeaca92c14612559633ffa8161762e16 Merge pull request #1626 from erozic/feature-pair-cossq 2019-08-20T19:35:45-04:00 Axel Kohlmeyer akohlmey@gmail.com New pair_style cosine/squared https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9fc021d8db71f3b68582d53b73f476800179f0f9 Merge pull request #1638 from ellio167/kim-api-2.1.3 2019-08-20T19:34:44-04:00 Axel Kohlmeyer akohlmey@gmail.com bump kim-api to 2.1.3 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/91a80c3c213acfb526a79522dfdd2ee58fca600c Silence another compiler warning 2019-08-20T19:28:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fffe2eb958d6da8acf99e554b82bc944b294d0c6 Silence compiler warning 2019-08-20T19:26:26-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/14b93f91e2a739cce040d1d3d8e92c9938c9b805 Compute HMA style name should be lowercase (and match the docs) 2019-08-20T19:25:19-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6b1df0729870fdc7622146b27da8a8721790e5a4 compute HMA style name should be lowercase 2019-08-20T19:24:22-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b79e5401d408805b04e183591ab95c2d26311740 Increase string buffer size to 128 2019-08-20T16:55:36-06:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9b703c66751dd5b3e170e4b97aac6d6aba544b3c Fix file name 2019-08-20T16:54:37-06:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f4254cba0986bb4dc65244e1c2d51df273e5e9ee Use snprintf instead of sprintf 2019-08-20T16:47:43-06:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b5a79f9616457a5257970388506ae53232e03841 update fix wall/region docs as requested by @sjplimp (i hope) 2019-08-20T16:50:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7beb2a53f2c4142bc0bba00130fd7e76a56152d3 Add missing comment 2019-08-20T14:12:14-06:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2b42428d28605f33ebea01acb1eade08006a5a44 Extend lib interface to set fix external callback 2019-08-20T14:04:49-06:00 Richard Berger richard.berger@temple.edu This allows creating a callback in Python and attaching it to a fix external instance. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/88ff8ce2d7942ce9e01d934fbaed9f4ef4905548 fix spelling issues in docs 2019-08-20T12:05:14-04:00 Axel Kohlmeyer akohlmey@gmail.com