lammps:5e3fe19756d6943975790759fd9781d462ee72f6 commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/5e3fe19756d6943975790759fd9781d462ee72f6 2020-05-21T15:45:05-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5e3fe19756d6943975790759fd9781d462ee72f6 Merge pull request #2101 from rbberger/unittest_compilation_bugfix 2020-05-21T15:45:05-04:00 Axel Kohlmeyer akohlmey@gmail.com Make sure include directories are passed to test binaries https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/73b537f6c356ea9a5a24d14d2a830ebd2dc26a29 Make sure include directories are passed to test binaries 2020-05-21T15:06:08-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8de046270e92eff974dd6811478655a4e7f9ee2b Merge pull request #2100 from akohlmey/respa-related-fixes-and-unittest 2020-05-21T13:09:37-04:00 Axel Kohlmeyer akohlmey@gmail.com Add basic unit test for r-RESPA and some related bugfixes https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8e92530e792f44cf09cbbb655ec90e35d20d28c0 add code owners for unit tests 2020-05-21T11:34:15-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4f44159d56f621fc830bc1473cf53ec35d74ca0c add a test for r-RESPA (only with newton on and for plain styles for now) 2020-05-21T11:17:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0788a8ee4facbf2777273816ce1b94f7195ca60f only collect the per-atom data specific to this test to compare against total... 2020-05-21T11:06:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/799b676f89f651167c6e6f04555a893ba37dbf59 must skip corresponding per-atom data accumulation if compute_flag for pair o... 2020-05-21T11:05:16-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2371db3242708c33a9ec7d11278bf65ce161bada add missing "reciprocal" 2020-05-21T07:41:07-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2dad3cbb2f7576474bb9617af27e83406f126238 update false positives list for time units correction to the docs 2020-05-21T01:37:11-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b8544de37b34ed20dac7f3b248b7e37dff7e3947 tweak error margin 2020-05-21T01:30:04-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f9e57392f3e0a87546769f63f967ad5d4d86ad19 properly honor verbose/no-verbose run flag 2020-05-21T01:14:02-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4eca3c46a6fe2cae36ea439dc14f798e1e747112 fix bug that messes up r-RESPA from some strange reason. 2020-05-21T01:13:48-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e784afd60f8656c3d1f4f310774eb30683bf0b82 use proper units (fmsec -> fs, psec -> ps and so on) 2020-05-21T01:13:15-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/293bfa04854dc76efd0dddfde27c8c0ddd20bbea fix typo 2020-05-21T01:13:03-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8691579def0e96eab37b2731808dc499cfe6cc54 Merge pull request #2098 from lammps/unittest 2020-05-20T15:44:52-04:00 Axel Kohlmeyer akohlmey@gmail.com Add first part of an integrated unit test framework https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5281dea65147c7b040bf3eeb53720f5b65fbcf9a Merge pull request #2095 from stanmoore1/kk_snap_beta 2020-05-20T15:30:17-04:00 Axel Kohlmeyer akohlmey@gmail.com Fix redundant computation in Kokkos Pair SNAP on GPUs https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/8bc2c4748c3135627739ac229e1e2c9f14fd59eb add option to test main program to override the value of the INPUT_FOLDER var... 2020-05-20T15:23:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/917b7dd4fa6df2867ece87adc424688fa0febed9 move definition of the INPUT_FOLDER variable from header to implementation file 2020-05-20T15:22:43-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/58ca1dcf8eccac115facfa3eeadff02f1b3ae57e Merge pull request #2094 from akohlmey/collected-small-changes 2020-05-20T14:33:34-04:00 Axel Kohlmeyer akohlmey@gmail.com Collected small changes and bug fixes for the next patch release https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c50bd25d42fc94af0115c7b53d9b8a73e565a3df Merge pull request #2093 from junghans/lammps_cleanup 2020-05-20T14:26:41-04:00 Axel Kohlmeyer akohlmey@gmail.com remove fftw_cleanup() from main() https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2536076ce98042ea39fb80ee07d40094cb977654 cosmetic changes for consistent source formatting 2020-05-20T07:40:37-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2712a20f918af65f7aa8aaeff07d7e092ec4097a build common unit test sources into a static library and link with it 2020-05-20T07:32:32-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/76fb79726421b49d6aeafd3835f442ce9d529d50 Simplify tests 2020-05-20T04:12:48-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5533b9233f12ba0a627b286e4ca499b8afa5dd20 Fix indentation 2020-05-20T02:48:02-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ad6ae7317efd47e8b9d88c64f7741abe9f416914 Use std::make_pair 2020-05-20T02:45:16-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/34456294ddeec4eac3eb81620f329e3d0d22fbc2 Cleanup 2020-05-20T02:03:00-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/46e0c8b6b777640e37c4c8bd60c825048eefdf6a Remove duplicated read_yaml_file function 2020-05-20T01:32:50-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/73e766b933211001eedc9dd173f2463f8b3740e1 Remove another unneeded class 2020-05-20T01:30:34-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/50d4cf210cb8ba307f686f7e6e25b6d73c4b6e6f Remove unnecessary classes 2020-05-19T23:37:11-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c0acb3a43867dd6f8f686f1f9cf1ec9558160512 Remove multiple definitions of STRINGIFY 2020-05-19T23:15:22-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c04a71a239f3ab076172230766d45287c5ff337a add unit test framework for pair, bond, angle styles from progguide branch 2020-05-19T22:24:31-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1517daeaed343e916d7809026079a8dbffff9195 add support for extracting r0 array to bond style zero 2020-05-19T21:54:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/16ce10aefc09e4db8929979108aa2914d5c96eb5 the first argument to Bond::extract() should be `const char *` not `char *`. 2020-05-19T21:54:31-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5827f69da5048f24fac6a0b0243310a6a3e3bd93 OpenMPI's "sm" transport layer has gone from some newer versions. use "tcp" a... 2020-05-19T20:25:53-04:00 Axel Kohlmeyer akohlmey@gmail.com OpenMPI's "sm" transport layer has gone from some newer versions. use "tcp" as lowest common denominator https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/48a9e0d73212657c6f5300cbfffa5b85c4e5b375 consolidate setting CMake policy CMP0074 into main cmake file 2020-05-19T15:20:41-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/16db223d0307f7b8609ed07d59c262cf880cb1d7 update test for whether to set CMake policy CMP0074 is needed. 2020-05-19T11:53:47-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ffaa77af6be3294d7963eab06a58d56a89a64a25 reintroduce bugfix for bessel function distributed random numbers 2020-05-19T09:02:17-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/4ac7a26fe13e68a640a455a0d828f4e662ff23ee add support for extracting r0 array to bond style zero 2020-05-18T19:37:54-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6b1dbe2393ececcf712cd7e457586362df2f4b27 the first argument to Bond::extract() should be `const char *` not `char *`. 2020-05-18T18:15:10-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/93fe33553ae9bbfd0506d1b3c53939377070c453 need to set CMake policy CMP0074 to NEW behavior also for finding TBB Malloc 2020-05-18T17:50:28-04:00 Axel Kohlmeyer akohlmey@gmail.com