lammps:43f6fa4b294d231133f5954336df34fbe0d8351e commits - 南方科技大学 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commits/43f6fa4b294d231133f5954336df34fbe0d8351e 2020-08-18T16:18:33-04:00 https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/43f6fa4b294d231133f5954336df34fbe0d8351e Merge pull request #2136 from rbberger/refactor-reading 2020-08-18T16:18:33-04:00 Axel Kohlmeyer akohlmey@gmail.com Refactor value parsing code segments and add dump tests https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d63f3d87eb748c0c65dc51a934b0eeb419899e34 Merge pull request #2292 from akohlmey/warning-no-mixing-data-file 2020-08-18T13:45:44-04:00 Axel Kohlmeyer akohlmey@gmail.com Print warning when writing PairCoeff section in data file may not sufficiently reproduce all pair coefficients https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/c7f8a6d1541151c85952d3a258d91d2071c0b66f Add format line test to dump atom 2020-08-18T13:15:28-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/216a016a084be3f11be3ceb593b410d2415eb2b1 Add simple tests for dump cfg 2020-08-18T12:37:16-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/0d38a1418edc6f715305ec403c88bd26e343b27b Merge branch 'master' into warning-no-mixing-data-file 2020-08-18T12:24:01-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dae2cb2668fd80591fecc275e6c83110c2715b64 Merge pull request #2286 from weinbe2/fea-snap-ui-optim 2020-08-18T11:55:46-04:00 Axel Kohlmeyer akohlmey@gmail.com Kokkos SNAP optimizations – Pre-computing Cayley-Klein parameters, symmetrized data layouts for host and device backends, reducing number of atomics https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/9c769fe90e403f1f8ae0fdf2707df934b78af2ab Complete refactor of dump custom tests 2020-08-18T11:53:10-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6dfe2f3351c15c463af9abc44494b1d42c56160e Minor code cleanup 2020-08-18T09:21:28-06:00 Stan Moore stamoor@sandia.gov https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/d6ea2e9e9b7c74842b22c95430a8e866138b4218 More refactoring 2020-08-17T17:56:33-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e75ba02701160267b9f8a02e937e69a6b00b2dd5 Merge remote-tracking branch 'origin/master' into refactor-reading 2020-08-17T17:36:01-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fa0aa7f8d22eea6e11a8ecf929a1407683441ef7 Merge pull request #2291 from ThFriedrich/master 2020-08-17T12:11:38-04:00 Axel Kohlmeyer akohlmey@gmail.com fix typos and indentations https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/23be41a1d3ff328305a83bc9d5b6e84685f2162d fix typos and indentations 2020-08-16T04:43:07+02:00 Thomas Friedrich thomas.friedrich87@outlook.de https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/365d8f57f1a02c677df736acad17979ecd42df22 Refactor dump atom tests 2020-08-14T15:41:24-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1b60f876e03bfdfba0f216ea17aaabaca9500158 Some refactoring of tests 2020-08-13T18:04:34-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/dbcf66cf97b82302c16067cdea3dfb51ac0f2dfc Increase coverage of dump custom 2020-08-13T17:41:06-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/eab8652d3a7cab45a4756761d405585709d11f58 Fix triclinic binary header in dump custom 2020-08-13T17:40:44-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/2ba4778640c16d99da0b03c64f3384703511fd2b Add missing cleanup 2020-08-13T17:39:57-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/fbcc97586fc83bb46cb9a3e5fbc5e52465c0426b Update binary format of dump custom 2020-08-13T14:45:22-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/71ec14087da1f29e3e8ab33019ba455982f99e8b Reduce code duplication in tests 2020-08-13T13:00:37-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1fb7ba9e4b74d1cca89affc1c28d85402345e953 Add tests for dump_custom 2020-08-13T12:35:47-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/27e8ee7bd8aa421e9adc591f9d277bac8a92d9fc Fix typo 2020-08-13T12:34:16-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/87a356a211d697af0ed3609f657f280b9b2fc9a3 Add write_dump tests for dump atom 2020-08-13T12:04:54-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f9697bd9f5dcf2b3c4fb260e1b66ec54ddc6913f Add optional TIME to binary dump atom format 2020-08-13T11:48:29-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6d725c9b1cb03d1ba3b9caee8d8aefdf1afb4ebe Merge pull request #2287 from akohlmey/lattice-region-tester 2020-08-13T11:47:08-04:00 Axel Kohlmeyer akohlmey@gmail.com Add unittest tool for lattice and region (/w create_box/create_atoms) https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6d80435b51f1c55b281cf4b282f107c68847b1ca Refactoring dump_atom.cpp 2020-08-13T11:35:05-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/836ba01d5140d63f47bea70cd7c50b2caeff952d Rename test_dump.cpp to test_dump_atom.cpp 2020-08-13T11:14:30-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7b0bfed01de877a51796bcb565545b07fbf0833a Add failure tests to dump atom 2020-08-13T11:01:16-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6d825dcb6b0a9c1029d5ca1a3d386591747680ed Add UNITS information to dump atom binary format 2020-08-13T10:49:03-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1c2747739a3fd2df72eab5b438c59dfb403458f6 Merge pull request #2284 from akohlmey/fix-tester 2020-08-13T10:23:29-04:00 Axel Kohlmeyer akohlmey@gmail.com Add unit test tool for fixes that do time integration, thermostatting, force manipulations and similar https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/b27d63059c8845889a0a27e2144b799951d3b853 Add tests for units in dump atom 2020-08-13T10:22:46-04:00 Richard Berger richard.berger@temple.edu https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/ba793f2e56b42b89b6a3afe34a55a665cdd99896 add region tests and a few more death tests for lattice commands 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/6eb6ab308b327bef942dd115ed593de62de9891b more tests for lattice command failures 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/f8c7c1316833c1c8b669218b7599941dfa352972 complete lattice testers and start with regions+lattice+create_atoms 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/33118491a923657a620439c53a0e4bd54c04521a update custom lattice example for better syntax highlighting and remove unuse... 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/1cd2dfee3f7e41e38258642d17b26cdc999d4a6a add more lattices 2020-08-12T22:16:50-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/5c5774c8a4caa567cf880b44a55fa0f86b94eb5a add check for compatible lattice command when calling create_atoms 2020-08-12T22:16:49-04:00 Axel Kohlmeyer akohlmey@gmail.com without this check it is possibly to use the dimension keyword after using lattice and then create atoms with an unsuitable lattice setting https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/7e558e4628971dbfeae6319d1bba131bf464c619 add tester tool for lattice and region commands 2020-08-12T22:16:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/e2cedebd294fce431f54c42c9e3c3a5f570dd71b more enumerator to class definition in header, so it can be accessed by tester 2020-08-12T22:16:49-04:00 Axel Kohlmeyer akohlmey@gmail.com https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/a5d27763e5e764f0248e6d76c02e5e31761054ab Added support for symmetrized memory layouts for ui/duidrj for the CPU- and... 2020-08-12T16:15:06-04:00 Evan Weinberg eweinberg@nvidia.com Added support for symmetrized memory layouts for ui/duidrj for the CPU- and GPU-path SNAP Kokkos implementation, various perf optimizations for ComputeUi/ComputeFusedDeidrj https://mirrors.sustech.edu.cn/git/11930499/lammps/-/commit/adf8d638e8ac8486956cf90efafcfbb76baba016 add missing word 2020-08-11T21:23:47-04:00 Axel Kohlmeyer akohlmey@gmail.com