lammps:99e5dc7104610d1f4d6c072d6df87b97c9646c17 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/99e5dc7104610d1f4d6c072d6df87b97c9646c17 2017-09-15T01:21:16-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/99e5dc7104610d1f4d6c072d6df87b97c9646c17 add support for fix_modify virial yes to fix smd 2017-09-15T01:21:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ccb67d8dc51150155551ccc6254122283552c68d correct cut-n-paste errors in the documentation of fix_modify virial 2017-09-15T01:20:56-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2cd7cbd964152d0afcdd18a1d898ca0a6633886f correct cut-n-paste error, add docs 2017-09-15T00:54:19-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8776b8103337cb30f5e7e509697fe85fb7077a69 add virial support to fix addforce 2017-09-15T00:46:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e196a2b9e54ad207a72b15e501e6fa1f9b4893f1 import changes to various fixes by aidan to include virial contributions 2017-09-11T22:24:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b3547a9eca79b73c352bf3f7a8a3838908f87535 add infrastructure for enabling fixes to contribute to the virial by aidan 2017-09-11T11:09:59-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c80203cb011542359190b13f069ed88574373e11 Merge pull request #641 from lammps/doc-tweak 2017-09-06T08:52:51-06:00 Steve Plimpton sjplimp@sandia.gov small update to docs for new commands https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4161868bcf69d3ab367cc137eaf1cae4913a5287 Merge pull request #640 from ohenrich/user-cgdna 2017-09-06T08:52:05-06:00 Steve Plimpton sjplimp@sandia.gov USER-CGDNA - sequence-dependent stacking and h-bonding strength https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9ca39c89a6a3eefbeb1b56f50be5e2c28b67c3f8 Merge pull request #639 from rbberger/python_interface_improvements 2017-09-06T08:51:27-06:00 Steve Plimpton sjplimp@sandia.gov Python interface improvements https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/99791ce01c09e0bf0cac7bfd35fb82b3204989f4 Merge pull request #632 from timattox/USER-DPD_kokkos_merge 2017-09-06T08:50:43-06:00 Steve Plimpton sjplimp@sandia.gov Add Kokkos version of the USER-DPD package https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0248a7b98e9eac8ef560b70141da7a50cf5f779a remove duplicate listing of deleted USER-DPD files from Purge.list 2017-09-06T09:24:05-05:00 Tim Mattox timothy.mattox@engilitycorp.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d886cc91f3b39bb9d4db41535e398a9e357b43dc fix syntax error in fix saed/vtk docs example 2017-09-05T17:45:56-04:00 Axel Kohlmeyer akohlmey@gmail.com This addresses the issue reported on github by @subhammridha closes thus clodes #642 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4c5d901e2b0489ae8cb23a5d320ead5803c120ba fix stupid typo (too much compiling of fortran codes...) 2017-09-05T16:45:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c8f92c1a617a16dafb010458bcb8d7711a1d7b73 add a couple deleted files from USER-DPD to Purge.list 2017-09-05T16:42:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dec1d7b2dc48783de0222e30fe76b7ccc884e820 re-indent so that gcc no longer complains about inconsistent indentation 2017-09-05T16:41:19-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/45602e58f99a3438d0361bbf3006460a6f8848d2 fix another couple of typos 2017-09-05T12:48:28-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cd72532fb9347de4e6485a3115e9d8a661d8097d fix typo 2017-09-05T12:47:34-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b1706060529b82476cab62786e2ccadd342dc437 Merge pull request #620 from amilumas/master 2017-09-05T10:08:55-06:00 Steve Plimpton sjplimp@sandia.gov Temper_NPT https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/65b295e826aa952d88eac7bc24398eec40e8edc4 Merge pull request #638 from jdevemy/master 2017-09-05T10:05:49-06:00 Steve Plimpton sjplimp@sandia.gov Mods for extra/special/per/atom and add toluene https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/89a0bc947f01a1abe9d0a4931c19e34a4200b546 small update to docs for new commands 2017-09-05T10:04:20-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c8967a335f26257a48241a6463ecb422965d6a65 Included hyperlink to package 2017-09-05T11:45:32+01:00 Oliver Henrich ohenrich@users.norepy.github.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2105145f55e6fee2011444c1e4024c1e0efc6992 More minor changes 2017-09-05T11:40:36+01:00 Oliver Henrich ohenrich@users.norepy.github.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f7715ab6ce3c2e943f9f4220bf68516eb524e88f Added comment about optimised damping coefficient for BD 2017-09-05T11:35:26+01:00 Oliver Henrich ohenrich@users.norepy.github.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/12fe614ddf5854f1b18109a0d77fbca9cb8cc7bc Added sequence-dependent stacking and base-pairing strength 2017-09-05T10:48:38+01:00 Oliver Henrich ohenrich@users.norepy.github.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0b5a2e199ddb32a71577a9b3938d7df0e25f30eb Add way of getting correct ctypes integer type for bigint, tagint, and imageint 2017-09-04T20:01:31-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/09bb687918e6be4e224745e380fa9ff221ecfd50 Correct indentation 2017-09-04T20:01:04-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bb3ee752e5e920d4f3a05a30836b755dfbc2cea6 Added optional numpy access to atom data 2017-09-04T19:59:50-04:00 Richard Berger richard.berger@temple.edu The library interface was extended to provide direct access to atom data using numpy arrays. No data copies are made and numpy operations directly manipulate memory of the native code. To keep this numpy dependency optional, all functions are wrapped into the lammps.numpy sub-object which is only loaded when accessed. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6b2d321d1899cd2c26d75d351ba6ad09f03d56a2 Add missing globals in library interface 2017-09-04T19:57:02-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2b9646097c865910f311d01288e269dcb21c12bf Merge branch 'master' of github.com:lammps/lammps 2017-09-01T09:16:11-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f58088ae619dcb0e2734a51c13c60ad22b72dac3 patch 1Sep17 2017-09-01T09:15:37-06:00 Steve Plimpton sjplimp@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/397bc225b27cc4d251b6c757915b1f03815fba6f add temper/npt to src/USER-MISC/README 2017-08-31T14:56:43-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d9d9ba8244741d24b5e414688b940bd37c6f7f66 update .gitignore 2017-08-31T14:52:56-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/eba4be18c29a7bfec117f38df2a3203788be95c2 adapt formatting and naming conventions to fully match LAMMPS style. allow... 2017-08-31T14:48:30-04:00 Axel Kohlmeyer akohlmey@gmail.com adapt formatting and naming conventions to fully match LAMMPS style. allow rigid and accelerated integrators. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4d2ed30b352649378f0eb5bbecec225f7bae52aa add reference outputs to temper/npt example 2017-08-31T14:13:02-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f3dda30f8ef3a3a660794de1e2b470c477b1a7ad fully integrate temper/npt command into manual 2017-08-31T13:53:40-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d95a5f219e69c41461971912130a20c4c5b11efd Remove all thread fences except one in verlet_kokkos 2017-08-31T10:38:36-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a5b65c1af48c265f31fc0a4dbe377dac6c4c3e23 Mods for extra/special/per/atom and add toluene 2017-08-31T15:03:04+02:00 Julien Devemy julien.devemy@uca.fr https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3e6cdd1400117c1a99008f9649e05fdcd10fc6e1 USER-DPD: finish renaming #ifdef DEBUG_PAIR_CT to DEBUG_SSA_PAIR_CT 2017-08-30T14:58:38-05:00 Tim Mattox timothy.mattox@engilitycorp.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dc7f1281b83214d360cac981b33fdca2d559f935 USER-DPD: Kokkos version of Const Temperature DPD isn't implemented yet 2017-08-30T11:01:17-05:00 Tim Mattox timothy.mattox@engilitycorp.com The Constant Energy DPD (DPDE) was our primary usage case, so only stubs for the Constant Temperature case were included in Kokkos code so far. The non-Kokkos version works fine for Constant Temperature DPD. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2dd202cc761de7afb9419294a52652edc8cf278d USER-DPD: remove some out-of-date FIXME comments in fix_shardlow_kokkos.cpp 2017-08-30T10:34:09-05:00 Tim Mattox timothy.mattox@engilitycorp.com