lammps:1c2747739a3fd2df72eab5b438c59dfb403458f6 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/1c2747739a3fd2df72eab5b438c59dfb403458f6 2020-08-13T10:23:29-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1c2747739a3fd2df72eab5b438c59dfb403458f6 Merge pull request #2284 from akohlmey/fix-tester 2020-08-13T10:23:29-04:00 Axel Kohlmeyer akohlmey@gmail.com Add unit test tool for fixes that do time integration, thermostatting, force manipulations and similar https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/adf8d638e8ac8486956cf90efafcfbb76baba016 add missing word 2020-08-11T21:23:47-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5050538d59a8ef26975607c307922004a71fcb64 add tests for addforce and aveforce fixes 2020-08-11T21:00:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/99604a61557ef3a1c00dc7a958085896671ecb65 Merge branch 'collected-small-fixes' into fix-tester 2020-08-11T20:26:46-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/68d94f9b59f77395e49b0920b26c0bd9afd242aa fix memory leaks in pair style meam/spline 2020-08-11T20:25:35-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dff8a50a46bc9e7669b0246f7437a52eaf8aa1c0 fix memory leak in pair style edip 2020-08-11T20:14:39-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4cfc920d653157a7ca43b57ec712bd7b097c5f78 remove unused variable 2020-08-11T19:58:51-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/90acace136e14a11004dffde9b7b2a1c6413e5a3 fix restart issues in pair style lennard/mdf 2020-08-11T19:57:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/51a7038dbf80638a51d3c791310c813a05fe14fb Merge branch 'master' into fix-tester 2020-08-11T16:14:27-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ac43f8f6857153b76cd3e65b388f637ca4ca6f19 Merge pull request #1865 from danicholson/bond-style-special 2020-08-11T16:06:26-04:00 Axel Kohlmeyer akohlmey@gmail.com Add bond style special https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/11af732aab125edd27599a5286e869f5bd98168f tweak precision for edip test 2020-08-11T15:43:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3593d371eb9de6ac40f5cd522dfc8ecba784a1eb Merge pull request #2285 from twhitehead/comm-for-fix-destructors 2020-08-11T15:21:36-04:00 Axel Kohlmeyer akohlmey@gmail.com Move comm destruction to after modify to leave available for fixes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/15cd007d7ba71284799a7cf883c3bfc40a21dcb1 Merge pull request #2283 from abhiShandy/soft-test 2020-08-11T15:04:54-04:00 Axel Kohlmeyer akohlmey@gmail.com Add unit tests for /soft pair styles https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3cae295f5bf3728973b3d073cbbccab76d0bfb76 make test for unsupported pair styles more restrictive and improve docs about... 2020-08-11T15:04:14-04:00 Axel Kohlmeyer akohlmey@gmail.com EAM styles have a single function but are not compatible, so we test for single_enable == 0 and manybody_flag != 0. Improve explanation in the documentation about which pair styles are not supported. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/265b7cf11c78ddee9514ad69867775ce1c528052 use new dependency resolver in pip for the documentation build virtual enviro... 2020-08-11T14:11:44-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/03ca86ee8429497cb4b5247d9a33de5d7ff70859 Merge branch 'master' into bond-style-special 2020-08-11T13:55:24-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/46021a57a65a1ae868b084b26fe31a9148c6fa37 addressed incompatibility with long range coulombics 2020-08-11T12:22:07-04:00 David Nicholson davidanich@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/65d9eef7076c6ffc61e719817947029a5b4e2191 add test for pair style extep 2020-08-11T09:57:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6b84cd1c48064f8609d6eb4d67b96378b6cd7db3 add test for pair style morse/smooth/linear 2020-08-11T09:57:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f685a7cc93e9cffbb8db1dc198b6edc0930fc6aa fix incorrect sign bug 2020-08-11T09:56:19-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8fb356d901648097150231f32149235e5646b57d fix initialization after restart bug 2020-08-11T09:56:07-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5c0ec78cd2411f41a83e734d4aaed742716a78d1 add test for pair style e3b 2020-08-11T08:57:40-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0cb3163bd6535811e3a92b8fcae48d5aa02fb5b7 may test for atom types only after system is initialized 2020-08-11T08:57:27-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/172435b662b24f1f219f67d35ba21112d1d6d739 add tests for lj/expand/coul/long 2020-08-11T08:38:42-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7ff5a7fccd072e274fb798bed9b489fe5cf8461f fix bugs with single and r-RESPA 2020-08-11T08:37:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f77b80180c4ec455f6eda32bca0fb83781375e5d simplify 2020-08-11T08:36:39-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5ee434670037bb7add4a5522b8776026f7a475f7 fixed test for tip4p_long_soft, and mentioned the required coefficients for c... 2020-08-10T17:16:07-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b9ce53e096bcc36ac95eb7ee2ad2c33aa4876e6a update tests for r-RESPA testing of fixes 2020-08-10T17:03:19-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/70f37d661371069e76bef97ccd86df687a4b8291 update for handling r-RESPA properly 2020-08-10T17:02:56-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/33c97618be510e80ed035cbb1df304b82c40edc1 using hybrid/overaly to add soft repulsion to purely coulombic pair-styles 2020-08-10T16:52:32-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a7fee0a96ff53271aeb00b8b3d6d9df3ae92d3f7 replace strstr with utils::strmatch 2020-08-10T16:28:42-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a83147ce20702af92bcde2eb18164b7cf8d26774 fixed bug in respa neighbor list 2020-08-10T16:01:28-04:00 abhishandy abhishek.sandy@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1370090586f57a35501c14d2f9d881e6d79d93ab Move comm destruction to after modify to leave available for fixes 2020-08-10T15:49:52-04:00 Tyson Whitehead twhitehead@gmail.com Needed in some cases to cleanup asynchronous inter-step transfers. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3993f53946ea89ac11844f90a8d94037994d8136 must skip DeathTests if no data file loaded 2020-08-10T15:46:28-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/67af8c000e2a4f78a3a688049b5c91f982518293 fix r-RESPA bug in storing global total force data 2020-08-10T15:46:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6f1055a9b11d47e2a332fad5aefa70aaa4516d25 Merge pull request #2281 from jtclemm/patch_fix_store 2020-08-10T12:09:08-04:00 Axel Kohlmeyer akohlmey@gmail.com Patch fix store to encode the size of per-atom data consistently with other related fixes for restarting. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e3beec8b958ebaf61b2b1080b6fd31ee770aa6ca revert permission change and replace 'b/c' with 'because' 2020-08-10T11:37:52-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0025140902b0d4f8aae0acee4da56864db700f22 flag which table - identified by keyword - has a warning 2020-08-10T11:09:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/869b09a78fa5a75a67fb31d77bface2f18d69e99 fix typo 2020-08-10T11:08:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b92eda8ab884669f440be4ebb23484dd98b496c4 enable testing with r-RESPA for real 2020-08-09T17:36:15-04:00 Axel Kohlmeyer akohlmey@gmail.com