lammps:165444004e76c6a30404f640ba7f6004026bad62 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/165444004e76c6a30404f640ba7f6004026bad62 2020-09-15T11:51:02-04:00 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/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/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 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cc86214fe2a49a82527a0498a0dd5ac1cb1ad7f2 take back too eager change 2020-09-13T17:20:29-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2438f38afc50f9ee68bbae208b67b891ebbed069 skip test if atom style is missing 2020-09-13T17:12:21-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/96a5585d65d3b66d66f3da6e48767c0bacfa35f0 use more const char pointers 2020-09-13T17:12:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a2fc33b419a6db1b933fc3b1825bd187363e714c update c-library tests 2020-09-13T17:02:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/de49325c0f11fbf3553486dcb1ebcd020466eef2 add properties example 2020-09-13T17:00:08-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fcb38354dc76c02bc0a9b74554bcca6759dffd1e import adapted example input deck 2020-09-13T16:47:29-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/39255da6aed07f8d3457e9adfc9a1e1c0a102e2c use common main function that allows handling of common command line flags. 2020-09-13T16:46:59-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5a0623595b73c1a9fd12dd9153d14ff58eca3a81 make char * argument of lammps_get_thermo() const 2020-09-13T16:46:13-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b702298e83ba964a5ef479fe7a8ce63f9543c51e fix typo 2020-09-12T19:06:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/da0cdb0de42bcd06c6367a719402d7a4303b49fc update formatting of keyword summary 2020-09-12T19:06:30-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/eda04dac984f585ca0ede9f4c79b119e480abc30 update conventions and guidelines about C++ standard and requirements 2020-09-12T15:13:23-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/69962b4de5b92c656b801e3bb08aaa1efec7b38d add test for MSM kspace without periodic boundaries 2020-09-12T11:10:38-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3368eb79d843265d1a35570fb4f9965beae5de22 fix issue with local variable shadowing a global variable 2020-09-12T11:10:12-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d7500c3e5abb9fa4242d4bc9106182b82335f796 MSM output format tweaks 2020-09-12T11:09:33-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/16d2fef5ade6c17ee5efccc80c1cb9a08db54761 add check that shrinkwrap boundaries are not use when reading a data file... 2020-09-12T11:06:20-04:00 Axel Kohlmeyer akohlmey@gmail.com add check that shrinkwrap boundaries are not use when reading a data file while a MSM kspace style is defined https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4a8d6016e412049e012359310c7d7da37478547c Update docs 2020-09-11T22:49:44-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bc1b876a3d72f12a010ef29e5be21a8356c6c9cd make fix widom errors and test output consistent with the fix name capitaliza... 2020-09-11T19:29:17-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/612f1d7ce3aab4be067c9047c934d728523acc17 fix typo 2020-09-11T17:49:06-04:00 Axel Kohlmeyer akohlmey@gmail.com