lammps:baa49984c25765a35d43b45a43f34752ace0b8a2 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/baa49984c25765a35d43b45a43f34752ace0b8a2 2020-09-15T14:19:40-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/baa49984c25765a35d43b45a43f34752ace0b8a2 update comments 2020-09-15T14:19:40-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/326d9f398c449ff6ef97019e3b57af8eca00ae91 Merge branch 'master' into iss2345 2020-09-15T14:06:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5cbb54b8446e03d8ab812cd8d3e564d798681041 Merge branch 'iss2345' of github.com:eagunn/lammps into iss2345 2020-09-15T14:04:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b5832191d8dff8e2e3e2b8caf05a8cc1cb5930b8 Merge pull request #2364 from akohlmey/force-test-bugfix 2020-09-15T13:40:13-04:00 Axel Kohlmeyer akohlmey@gmail.com Force style unit test template bugfix https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/165444004e76c6a30404f640ba7f6004026bad62 Merge pull request #2362 from akohlmey/library-progguide 2020-09-15T11:51:02-04:00 Axel Kohlmeyer akohlmey@gmail.com Updates to C-Library interface progammer guide and reference https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c6bc21febf0b2fb0cf2c93681001ca239e7228cd Merge pull request #2361 from akohlmey/collected-small-changes 2020-09-15T11:28:25-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes for the next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2f3c73217b0a78e23f843a984cbb6f67d02f8993 detect if dt has been changed from default and print warning if reset by unit... 2020-09-15T10:50:44-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e30864431f484409822d92f373e12df22786a3d5 add test for missing quartic bond style 2020-09-15T10:12:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/27941088370236fa0e88baf48d29021168983c3c don't update per-atom pair data if not available 2020-09-15T10:12:07-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/238730b13dd819ebad57f417677d7f6d1753eb09 update epsilon 2020-09-15T09:55:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c6b6369d2ddac532cd0ee1cdce48dbc158cdf383 fix bug in input script templates that would have the timestep setting... 2020-09-15T09:46:57-04:00 Axel Kohlmeyer akohlmey@gmail.com fix bug in input script templates that would have the timestep setting overwritten by a units command https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/39681acfa40758c1c6cc328fb7dad009f00af10c add cross reference 2020-09-14T21:03:39-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d27d4912af06a9d0106e99edc77910060d09f1da test lammps_extract_settings() 2020-09-14T20:53:19-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1e54a9fcf1f4bb4271b854b6b30521f5414947b4 complete tests for extracting and resetting the box 2020-09-14T20:27:29-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5c7f67201be78b5169a3a93b36f577b12315df2a make naming more consistent 2020-09-14T20:27:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/93bd851ab02d7e7d832f7e21e924620857d22b12 fix typo 2020-09-14T17:39:31-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/df9f0e244b15019181182e1c9e7c702071751a41 add false positive 2020-09-14T17:18:14-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5634dd4394b507df889d6c56b05178a4829bc67f correct formatting of examples 2020-09-14T17:15:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b1e0990c46a91be3d98702e2ca0c249d0f9d1fbe update lammps config settings calls example 2020-09-14T17:11:27-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f70717710e40a85d35775f05ba1ac5f7d7711971 fix for zstd support. add styles to list at top and document .zst extension r... 2020-09-14T17:07:09-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a1b2f821079a515ea8d35a4bc1193910abd136dc test for exceptions add example 2020-09-14T17:01:28-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4185608e9249de7a7283e930979ac50bbfb9951a complete testing for LAMMPS configuration queries 2020-09-14T14:56:56-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b4558124344d756946d79ae0949a5355e1574b01 more tests for properties and configuration 2020-09-14T14:25:17-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f5e98045576593076e3e81b8d4bfe3efdcb86fe4 cosmetic 2020-09-14T14:24:34-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6315b277c8798fbce824004b115c70819de459c9 Revert commit 14dfd3876ac4a53855804baa7f27abfb6a1a9d46 which walked-back 2020-09-14T12:05:46-06:00 Anne Gunn agunn@sherprog.com the NULL->nullptr changes for lib/awpmd. Then, hand-applied a minor cleanup to comments, ala Axel's changes to the rest of the codebase. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/430d1516603644cc74ea48246302ae02058db148 Revert commit 05d41cd50de992fe806e4f4a3d8b42b6e39579a4 which walked-back 2020-09-14T12:05:46-06:00 Anne Gunn agunn@sherprog.com the NULL->nullptr changes for lib/poems. Then, hand-applied a minor cleanup to comments, ala Axel's changes to the rest of the codebase. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/58a17532bf11c2eacc5464b40dc83566aebd3ad5 fix up some comments 2020-09-14T12:05:45-06:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ec1fe4e445b777138a1778a9a2a2e5861c2c5120 update molfile plugin headers with latest versions from VMD 2020-09-14T12:05:45-06:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a57a5c76a5be1b35a8634b5e58d8fbe0a701332a T2345: After examining comments changed by batch conversion of NULL 2020-09-14T12:05:45-06:00 Anne Gunn agunn@sherprog.com to nullptr, I've corrected a small number where it seemed clear that the previous NULL should have been either "NULL" (where the code is looking for a string with that value), or null char / null byte (where the comment is talking about the char/byte that terminates a c-style string). Also changed 6 places where the batch change had changed 'NULL ptr' to 'nullptr ptr'. Now they simply say 'nullptr'. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/96f0e7e0d07dfa0045b5cf253c617c7d35770efe T2345: Walking back nullptr changes in #defines in STUBS/mpi.h 2020-09-14T12:05:45-06:00 Anne Gunn agunn@sherprog.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/96b01f2383a9d5571b7319f81c35eedda07f7c0e T2345: Walking back nullptr changes to lib/awpmd 2020-09-14T12:05:45-06:00 Anne Gunn agunn@sherprog.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ed57554e186af6b3f0392fdbc2e617ee735b59be T2345: Replace instances of NULL with nullptr 2020-09-14T12:05:44-06:00 Anne Gunn agunn@sherprog.com revert lib/poems to remove nullptr changes. Walking back changes to lib as needed. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f524fa758dc25aecc216f2c3c776ee805fe93e35 T2345: Replace instances of NULL with nullptr 2020-09-14T12:05:44-06:00 Anne Gunn agunn@sherprog.com Per guidance from Axel, revert lib/kokkos and lib/colvars to remove nullptr changes. https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9a5d8fd18b2969afaa2767d710b71e76e1875e3d Manually resolve two rebase conflicts. 2020-09-14T12:04:51-06:00 Anne Gunn agunn@sherprog.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/50b80e078ddb68c5bbfa038926c329e6867ba0c6 Merge pull request #2354 from stanmoore1/qeq_refactor 2020-09-14T12:18:32-04:00 Axel Kohlmeyer akohlmey@gmail.com small fix qeq/reax refactoring for base and accelerated variants https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ac040dc85fabce789ef24fa924d73bcf88756240 update prototype to allow constant strings 2020-09-14T12:17:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f4601235c934fdcca03e47ebcf77261e6d9bf62f add tests for lammps configuration introspection via library interface 2020-09-14T12:17:24-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/155e7de8598f3e070a26a172eb14abb3c9d72850 fix bug in lammps_has_style() 2020-09-14T12:16:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a5740d75cf055cc614e3d27ffff19a0cd3b96d7a add missing option 2020-09-14T09:27:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3655919c7c837a06a8731da9387d6da2ae1dae77 tweak minimize summary output format 2020-09-14T09:09:22-04:00 Axel Kohlmeyer akohlmey@gmail.com