lammps:ec1fe4e445b777138a1778a9a2a2e5861c2c5120 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/ec1fe4e445b777138a1778a9a2a2e5861c2c5120 2020-09-14T12:05:45-06:00 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/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/4a8d6016e412049e012359310c7d7da37478547c Update docs 2020-09-11T22:49:44-06:00 Stan Moore stamoor@sandia.gov 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/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 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9f4a991fc50206fb0401f7c718f187a136f6d2b5 move over doxygen comments for a few LAMMPS classes 2020-09-08T16:36:29-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1273179d03941f43505ead10354518edb12f852e Fix compile error 2020-09-08T13:42:25-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9e474523820d9d95684b199cd5b9e47966bb1a47 recover compilation for platforms using malloc() instead of posix_memalign() 2020-09-08T15:36:21-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7a9d31328eaaf513ffb545be5cee1bd07888d5f4 remove obsolete comment 2020-09-08T15:29:42-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4f8e6274790fcc5eb66ed3cb289b9b75bf3daac5 QEq refactor 2020-09-08T13:16:45-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9f7e309f077ffe27aaa442161e105ec6ed1c21eb small updates to MyPage and convert MyPoolChunk similar to MyPage 2020-09-08T15:13:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a3cc7581b198d14f1ba8ed2da4945333fea61658 rename test for memory pools 2020-09-08T15:12:08-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f72e5b6d13febbe34454727c4166017a24c197a9 Typo 2020-09-08T12:52:32-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b008ba5ecb42f901f79ccbf0452f053742a81629 Merge remote-tracking branch 'origin/master' into cmake_clean_up 2020-09-08T12:51:49-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9f8b8529b1b77b2d4ee26772a7268a96896f8e8c Merge pull request #2348 from akohlmey/use-tabs-with-html 2020-09-08T12:02:43-04:00 Axel Kohlmeyer akohlmey@gmail.com Enable sphinx-tabs extension with the html version of the documentation https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/22fac9affc666ce308c7554b70d456d2ae8e9c2d more doc update 2020-09-08T09:49:07-06:00 Christoph Junghans junghans@lanl.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8fb13f4fd1b6d93c9cde5a24cce44e2cf7cf04ff cmake: make doc more consistent 2020-09-08T09:43:21-06:00 Christoph Junghans junghans@lanl.gov