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22854 Commits

Author SHA1 Message Date
Jacob Gissinger df497e4853 bond/react: clarify bond-type-checking error 2020-08-18 17:53:07 -04:00
Axel Kohlmeyer 43f6fa4b29
Merge pull request #2136 from rbberger/refactor-reading 
Refactor value parsing code segments and add dump tests
 2020-08-18 16:18:33 -04:00
Axel Kohlmeyer a53ee5664e
silence compiler warnings about signed vs. unsigned ints 2020-08-18 15:51:06 -04:00
Axel Kohlmeyer f6ac4a26c4
reorder initialization in constructor to silence compiler warnings 2020-08-18 15:47:03 -04:00
Stan Moore e2923d2d8c Merge branch 'master' of ssh://github.com/lammps/lammps into gridcomm-tiled 2020-08-18 13:43:33 -06:00
Axel Kohlmeyer 02f66f1e9f
protect pragmas with ifdefs 2020-08-18 15:39:44 -04:00
Axel Kohlmeyer b38bf6c06a
silence some more unused parameter/variable warnings 2020-08-18 15:28:23 -04:00
Axel Kohlmeyer 07c47fbd4a
silence some more signedness warnings 2020-08-18 15:28:02 -04:00
Axel Kohlmeyer 63575829da
reorder initialization 2020-08-18 15:26:37 -04:00
Axel Kohlmeyer e185537255
avoid uninitialized access 2020-08-18 14:33:14 -04:00
Axel Kohlmeyer 78d5714247
silence signed vs. unsigned integer warnings 2020-08-18 14:33:02 -04:00
Axel Kohlmeyer a537ffabf9
correct illegal and uninitialized data access issue 2020-08-18 14:19:57 -04:00
Axel Kohlmeyer 2fea8f888a
Merge branch 'master' into collected-small-changes 2020-08-18 14:15:06 -04:00
Axel Kohlmeyer 18b12e8979
Merge branch 'master' into reduce-kokkos-compiler-warnings 2020-08-18 13:50:35 -04:00
Axel Kohlmeyer d63f3d87eb
Merge pull request #2292 from akohlmey/warning-no-mixing-data-file 
Print warning when writing PairCoeff section in data file may not sufficiently reproduce all pair coefficients
 2020-08-18 13:45:44 -04:00
Richard Berger c7f8a6d154
Add format line test to dump atom 2020-08-18 13:15:28 -04:00
Stan Moore 72f3c3803e Fix warning with #pragma unroll 2020-08-18 11:13:50 -06:00
Richard Berger 216a016a08
Add simple tests for dump cfg 2020-08-18 12:37:16 -04:00
Axel Kohlmeyer 0d38a1418e
Merge branch 'master' into warning-no-mixing-data-file 2020-08-18 12:24:01 -04:00
Stan Moore 6b024d4697 Merge branch 'master' of github.com:lammps/lammps into reduce-kokkos-compiler-warnings 2020-08-18 10:15:55 -06:00
Axel Kohlmeyer dae2cb2668
Merge pull request #2286 from weinbe2/fea-snap-ui-optim 
Kokkos SNAP optimizations – Pre-computing Cayley-Klein parameters, symmetrized data layouts for host and device backends, reducing number of atomics
 2020-08-18 11:55:46 -04:00
Richard Berger 9c769fe90e
Complete refactor of dump custom tests 2020-08-18 11:53:10 -04:00
Stan Moore 6dfe2f3351 Minor code cleanup 2020-08-18 09:21:28 -06:00
Richard Berger d6ea2e9e9b
More refactoring 2020-08-17 17:56:33 -04:00
Richard Berger e75ba02701
Merge remote-tracking branch 'origin/master' into refactor-reading 2020-08-17 17:36:01 -04:00
Axel Kohlmeyer fa0aa7f8d2
Merge pull request #2291 from ThFriedrich/master 
fix typos and indentations
 2020-08-17 12:11:38 -04:00
Thomas Friedrich 23be41a1d3 fix typos and indentations 2020-08-16 04:43:07 +02:00
Axel Kohlmeyer f0e36c74a8
silence more signedness comparison warnings 2020-08-15 18:10:13 -04:00
Richard Berger 365d8f57f1
Refactor dump atom tests 2020-08-14 15:41:24 -04:00
Axel Kohlmeyer b95cb37f62
correct indentation and silence warning about singed/unsigned comparison 2020-08-14 12:02:23 -04:00
Steve Plimpton 71e0646063 Merge branch 'gridcomm-tiled' of github.com:lammps/lammps into gridcomm-tiled 2020-08-14 09:41:37 -06:00
Steve Plimpton eb78f8842f another change to pppm/stagger 2020-08-14 09:41:30 -06:00
Axel Kohlmeyer 3aee1b75b1
update README 2020-08-14 11:21:51 -04:00
Axel Kohlmeyer 08a5a05ece
reduce compiler warnings in KOKKOS version of USER-DPD code 2020-08-13 20:54:06 -04:00
Axel Kohlmeyer 1939a9e665
silence a few more compiler warnings and remove dead code 2020-08-13 20:13:51 -04:00
Axel Kohlmeyer 4227c5e9e1
silence more compiler warnings about unused parameters and variables 2020-08-13 18:19:35 -04:00
Richard Berger 1b60f876e0
Some refactoring of tests 2020-08-13 18:04:34 -04:00
Richard Berger dbcf66cf97
Increase coverage of dump custom 2020-08-13 17:41:06 -04:00
Richard Berger eab8652d3a
Fix triclinic binary header in dump custom 2020-08-13 17:40:44 -04:00
Richard Berger 2ba4778640
Add missing cleanup 2020-08-13 17:39:57 -04:00
Stan Moore f1afa45b92 Merge branch 'gridcomm-tiled' of ssh://github.com/lammps/lammps into gridcomm-tiled 2020-08-13 14:52:31 -06:00
Stan Moore 40e55af8d7 Port GridComm changes to Kokkos 2020-08-13 14:51:58 -06:00
Axel Kohlmeyer abc3e17619
fix loop control bug in qeq/reax/kk 2020-08-13 16:30:12 -04:00
Axel Kohlmeyer 6778489247
silence a whole bunch more compiler warnings 2020-08-13 16:26:50 -04:00
Axel Kohlmeyer 0d2a280397
silence compiler warnings 2020-08-13 15:46:00 -04:00
Richard Berger fbcc97586f
Update binary format of dump custom 2020-08-13 14:45:22 -04:00
Steve Plimpton 6225a7d45c Merge branch 'gridcomm-tiled' of github.com:lammps/lammps into gridcomm-tiled 2020-08-13 12:03:42 -06:00
Steve Plimpton a1ca4ecbe8 add GridComm API changes to msm/cg/omp 2020-08-13 12:03:32 -06:00
Richard Berger 71ec14087d
Reduce code duplication in tests 2020-08-13 13:00:37 -04:00
Richard Berger 1fb7ba9e4b
Add tests for dump_custom 2020-08-13 12:35:47 -04:00