lammps:c6bc21febf0b2fb0cf2c93681001ca239e7228cd commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/c6bc21febf0b2fb0cf2c93681001ca239e7228cd 2020-09-15T11:28:25-04:00 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/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/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/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/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/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 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/101d39142ed804b5d2e76d496bae6e8c3031189f Merge pull request #2357 from akohlmey/lib-get-mpi-comm 2020-09-11T11:20:12-04:00 Axel Kohlmeyer akohlmey@gmail.com Add ability to retrieve the MPI communicator from LAMMPS instance via library/python interface https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ded57ba7495de6f7efccc8ee14fa92be722c8061 move test to avoid issues with indentation from having tabs follow directly a... 2020-09-10T16:16:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4452109b60696c08da1482d6dfa750145cd92739 address spelling issue 2020-09-10T16:15:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0d5f68bc309c2ac145a6a51f99f0e3fb278f6ed8 make "new in" and "changed in" leads boldface 2020-09-10T16:14:53-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/3d37fd05f4bedbc01dfaf210efbcfc9c9b4de797 disable caching - for now - to avoid bad side effects from sphinx-tabs 2020-09-10T16:14:18-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e813e2d30ae8983c03e1c0e11d04252903e6dd86 add minimal unit test for lammps_get_mpi_comm() API 2020-09-09T22:12:47-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/bd72ef7996c345098a1327c5a28c4538ae04d049 add API to library/python interface to extract the MPI communicator 2020-09-09T22:03:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/cdd9d693ad4229016ae8b9733c7230b7c10dc77c Merge pull request #2349 from akohlmey/more-progguide-updates 2020-09-09T14:34:41-04:00 Axel Kohlmeyer akohlmey@gmail.com More Programmer docs updates and related code refactoring https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e238201be54d53e89a81655e502327181ec42eff add a couple more versionadded directives 2020-09-09T13:21:19-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/790b2693baa51830574ba3c9ca847a5a8cac6cb8 Merge pull request #2353 from junghans/cmake_clean_up 2020-09-09T11:04:13-04:00 Axel Kohlmeyer akohlmey@gmail.com cmake: consistent usage of find variable https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a51bebc9e4168cc1846c604718e832cc059e6b57 Merge pull request #2340 from rbberger/container_update 2020-09-09T09:53:48-04:00 Axel Kohlmeyer akohlmey@gmail.com Singularity Container definitions update https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f4c4c623491310531c659dfa2b1a2c6785a49bc5 adjust test to updated API 2020-09-09T09:27:34-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/03d43bda3c72e603808a3f336009eb63be8e8d29 make "New in" and "Changed in" statements boldface to stand out more 2020-09-09T09:25:58-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2b854ec64fb9565675c20575b81409899d51ef8c reformulate 2020-09-09T09:25:34-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a1cf6c087ccd96135ef1b80c3995ef41f39716da no need to use a deprecated argument in a newly added API 2020-09-09T09:06:28-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2a42fe66adb46bf86606536c0da6c6bf2604ae43 discuss change to get LAMMPS handle as return value instead of argument 2020-09-09T09:06:00-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dad749b62b2818668f7b57fd78b27eaab21a72ec make vget()/vgot() inline functions again for optimal performance. 2020-09-08T20:52:51-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c818a005232b025f9dda59cb8526cbd65bad5652 remove unwanted docs 2020-09-08T16:53:26-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ea0a9f00e8d2ed1633331a0a3c3dd3e70e7a65fc swap order of classes in toctree 2020-09-08T16:45:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ca1b5ed9367c9139f8a8a2f3ffc925b008058921 fix minor issues 2020-09-08T16:43:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/daf8a2313a5eb61544aee66f48b4f74eba4a2482 split developer guide into multiple files 2020-09-08T16:38:06-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ee25ed3897c049f8181219d0f69f84f16088885a update/correct documentation for memory pool classes 2020-09-08T16:36:48-04:00 Axel Kohlmeyer akohlmey@gmail.com