lammps:322c244becf02b8daf020636a9521ecb4a82b4a0 commits - 南方科技大学https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/322c244becf02b8daf020636a9521ecb4a82b4a02019-05-13T21:12:58-04:00https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/322c244becf02b8daf020636a9521ecb4a82b4a0Merge pull request #1456 from akohlmey/fix-mapping-for-KC-etc2019-05-13T21:12:58-04:00Axel Kohlmeyerakohlmey@gmail.com
Fix element mapping and a few other issues for interlayer potentials https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/60f6c3f3dc05909c4c2ac09a8478d7770f7086e5Merge pull request #1428 from sstrong99/e3b2019-05-13T21:12:26-04:00Axel Kohlmeyerakohlmey@gmail.com
add E3B water model to USER-MISC packagehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c911a44298df9e24ec1d1f317a4e269b9317179eMerge pull request #1450 from akohlmey/cmake-latte-pass-cmake-settings2019-05-13T21:11:24-04:00Axel Kohlmeyerakohlmey@gmail.com
Pass more cmake settings to LATTE downloaded library buildhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3a8b3a119ff9245fe2c1fafba25cb73c165d24b7Merge pull request #1451 from rbberger/atom_vec_bond_kokkos_fix2019-05-13T20:59:51-04:00Axel Kohlmeyerakohlmey@gmail.com
Add missing molecule_flag=1 in atom_vec_bond_kokkoshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/805cc18b2daaea1d443edc4096b464a24aa1f4e5Merge branch 'master' into e3b2019-05-12T22:22:31-05:00Steven Strongsstrong99@users.noreply.github.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e228555aeda9c1ec8f61b44df7f5e8fc0e19fc5amore consistency changes for interlayer potentials2019-05-11T17:05:27-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8eeb92b82b542ff4e320494786f582472f1ab32crestore original coeff() code with one modification. now setflag is only set...2019-05-11T17:04:57-04:00Axel Kohlmeyerakohlmey@gmail.comrestore original coeff() code with one modification. now setflag is only set for pairs of types that both are mapped to elements (and thus not NULL)
https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c581e9349adea8176de5033b5febe534f3e4aeb8update interlayer potential examples for now requiring CH.rebo potential file...2019-05-11T16:46:21-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b2942cbafae5c8a1c85975b43535f0a4cfa4fa20correctly handle coeff statement for ilp/graphene/hbn2019-05-10T21:07:54-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c86359966cd06edbde0f985e40c0e8c25affa37berror out when offset flag is unset via "pair_modify shift no"2019-05-10T21:07:05-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a7c9560dc15ead825056070d5c82054f7fa2e799Merge pull request #1453 from mjwen/pair_drip2019-05-10T20:44:28-04:00Axel Kohlmeyerakohlmey@gmail.com
add pair style driphttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/03505a6c48533a4f37eddee460c3191bd8051cbaMerge pull request #1455 from lammps/doc-tweak2019-05-10T20:42:39-04:00Axel Kohlmeyerakohlmey@gmail.com
mis-labeling of some rigid fixeshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/238382e0cac9516d8925fbfe2b665133665de5a7fix handline of setflag and coeffs to correctly work with system, that have e...2019-05-10T10:26:33-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2bc089db27092736d79417f14dc058f0d06ec695mis-labeling of some rigid fixes2019-05-10T07:42:11-06:00Steve Plimptonsjplimp@sandia.govhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/799f4061f48d57beefdf8dd43e6a59683fcbac90Merge pull request #3 from akohlmey/pair_drip2019-05-09T12:18:11-05:00Mingjian Wenwenxx151@gmail.com
Update to master with refactored REBO pair style and adjusted exampleshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2f580380a4a29bf6c163fa77cc3681927203923eadjust drip potential example for new requirements for pair style rebo. recre...2019-05-09T12:29:38-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/47cf17e5c8f31e951083028c12197bff0614c5a0Merge branch 'master' into pair_drip2019-05-09T12:19:41-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/928600a878bf7dcebeacec0f4bd23912682e62f5Merge pull request #1452 from akohlmey/github-rebo-bugfix2019-05-09T12:18:05-04:00Axel Kohlmeyerakohlmey@gmail.com
Resubmission of REBO bugfix for easier reviewhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7b2d526f865c08cf819b89ce41aaf12f1a9f1c4cMerge pull request #1448 from akohlmey/collected-small-changes2019-05-09T12:17:19-04:00Axel Kohlmeyerakohlmey@gmail.com
Collected small changes and bugfixeshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0034473e661d530a8d0bccf32a722f5675a4f6abupdate legacy pdf manual input config2019-05-08T10:19:21-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/da75fc3eaafd7117003b0ad6f6dfb0771b0b1620incorporate compute_pe_e3b into compute_pair2019-05-08T09:05:09-05:00Steven Strongstrong1@uchicago.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/711cd4122fe0c561b445d52206f94c6d6e7efac3corrections to documentation and implementation of pair styles lj/mdf, buck/m...2019-05-07T19:52:00-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/45e6ed018e1eef09997fba7b0d0c2d5d25a83045correct formula for lennard/mdf potential2019-05-07T19:45:13-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8c193b8c426bffce94ae58cd280f4ae100f5db68add support for write_data/write_coeff to pair style lj/mdf2019-05-07T19:28:19-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/12f8834b806eefa86b72df95ca6b8abd8a6ab9d6correction of the incomplete implementation warning in write_coeff2019-05-07T19:26:57-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6c3cae88230f63060b469d5cdb666fcdaceb4e4bremove unused vars2019-05-07T15:37:45-05:00Steven Strongstrong1@uchicago.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1d1611ce44d0745c1a90c850af42b0505a10370binit del3 to silence valgrind errors2019-05-07T15:35:37-05:00Steven Strongstrong1@uchicago.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a87d8e124f777aaa61aa34850e25f29b773f1fa0Merge pull request #1449 from akohlmey/fix-print-w-variable-step2019-05-06T12:10:42-04:00Axel Kohlmeyerakohlmey@gmail.com
Support using a variable instead of a constant interval for fix printhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cc3068813767108179cf8791e3a61c0bb090e601Merge pull request #1364 from stanmoore1/kk_binsize2019-05-06T12:10:08-04:00Axel Kohlmeyerakohlmey@gmail.com
Change defaults for KOKKOS packagehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b3f4e2055e6a1543f4acbbfa8fd1b022e6adf9d0Merge pull request #1438 from giacomofiorin/colvars-update2019-05-06T12:08:50-04:00Axel Kohlmeyerakohlmey@gmail.com
Update Colvars library to version 2019-04-26https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8212dca60965b511624e1924d6d4de1389c6a74eMerge pull request #1447 from ohenrich/user-cgdna2019-05-06T12:07:41-04:00Axel Kohlmeyerakohlmey@gmail.com
Homogenised label of relative hbond and stk strength to conform with oxDNA literaturehttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/319ed5dd48b218ec01c7d25cca9c126cfbfa2283Merge pull request #2 from akohlmey/pair_drip2019-05-05T09:29:00-05:00Mingjian Wenwenxx151@gmail.com
Silence warnings about unused variables and parameters, minor tweakshttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bac8b267dfa165a884ff32a353d54f1d51776f33make sure fix deform related variables are always initialized to avoid issues...2019-05-05T10:26:27-04:00Axel Kohlmeyerakohlmey@gmail.commake sure fix deform related variables are always initialized to avoid issues with the DomainOMP class.
https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/da6e576ffd0eee5c99d87b684b8322e52c8197dcsilence warnings about unused variables and parameters, minor tweaks2019-05-05T10:17:45-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f163d7dc9b8a779bb486b2ff162e529d86b76b7ctypo fix2019-05-05T08:56:15-05:00Mingjian Wenwenxx151@umn.eduhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a354b52e3c252eef654c711275b4bac165abd913Merge pull request #1 from akohlmey/pair_drip2019-05-05T08:41:51-05:00Mingjian Wenwenxx151@gmail.com
Pair drip updates required for merging into LAMMPS upstreamhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0a4b0cf01909c3f9a1302fd4e42c42ea5eba3e77add pair style drip to .gitignore2019-05-05T09:20:10-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4d4219ca3e5e4b071ae173560ece19a22fc90c05integrate drip pair style more closely into manual2019-05-05T08:59:03-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d86a7b95de08fd666f682cae8245ddd413c9dfdcfix spelling issues2019-05-05T08:48:27-04:00Axel Kohlmeyerakohlmey@gmail.comhttps://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/db54b0375172f62562562f40cf5bdbc6665a8734Force line length to 802019-05-04T22:55:22-05:00Mingjian Wenwenxx151@umn.edu