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ac48f2dd67
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add a hard dependency of MLIAP on SNAP
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2020-06-22 13:30:43 -04:00 |
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b0dd93f06f
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Whitespace tweak
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2020-06-22 10:50:31 -06:00 |
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5a1882e00d
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Merge branch 'mliap' of github.com:athomps/lammps into mliap
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2020-06-22 12:01:34 -04:00 |
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18597a6389
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Removed computes
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2020-06-22 10:00:19 -06:00 |
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8eb6c2e037
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Merge branch 'mliap' of github.com:athomps/lammps into mliap
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2020-06-22 11:40:22 -04:00 |
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743a14aea0
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Fixed incomplete documentation entries for mliap
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2020-06-22 09:35:16 -06:00 |
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233b56105a
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Merge branch 'master' into mliap
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2020-06-22 11:24:49 -04:00 |
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75114afc0e
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integrate MLIAP package into CMake procedure
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2020-06-22 11:24:44 -04:00 |
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bbd9af0d6f
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Fixed a few minor problems
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2020-06-22 09:11:38 -06:00 |
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10ace11c0b
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Fixed spelling and false positives
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2020-06-21 21:10:03 -06:00 |
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9238c2a624
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Finished first version of MLIAP package
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2020-06-21 19:57:08 -06:00 |
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549c6343f3
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Merged MLIAP package into latest LAMMPS created SNAP, quadratic SNAP, and ChemSNAP examples
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2020-06-21 18:05:34 -06:00 |
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564974b6a4
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Merge remote-tracking branch 'origin/ml_chem_snap'
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2020-06-21 16:07:03 -06:00 |
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ab42123005
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add test for atom style sphere
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2020-06-21 16:56:04 -04:00 |
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a98d03ee0e
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add missing linefeed
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2020-06-21 16:55:55 -04:00 |
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7bb4a2a81a
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Fix a typo in the GPU Docs
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2020-06-21 19:37:59 +03:00 |
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0ba701acd7
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Remove trailing space
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2020-06-20 17:25:16 +03:00 |
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723b9e6760
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Try to keep compatibility with deprecated ROCm hcc compiler
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2020-06-20 15:17:54 +03:00 |
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55d6f1a34f
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Fixed variable name to be more consistent with rest of code.
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2020-06-19 19:33:17 -04:00 |
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f5a31fefdc
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Merge pull request #2171 from athomps/orientorder-components-parity
Switched the sign of spherical harmonics for m odd
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2020-06-19 18:46:15 -04:00 |
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9f6b2e97b1
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Merge pull request #2169 from lammps/hyper-debug
Tweaks to local hyper dynamics
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2020-06-19 17:17:56 -04:00 |
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5148834d23
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Merge pull request #2162 from akohlmey/collected-small-changes
Collected small changes
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2020-06-19 17:07:07 -04:00 |
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641f924161
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Port changes to Kokkos package
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2020-06-19 14:44:13 -06:00 |
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b218fc44da
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Merge branch 'master' of https://github.com/lammps/lammps into orientorder-components-parity
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2020-06-19 14:32:00 -06:00 |
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bb40613db3
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convert input degrees to internal radians for create_atoms rotate
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2020-06-19 15:38:36 -04:00 |
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a862a8c764
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use {fmt}
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2020-06-19 15:37:53 -04:00 |
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4a2ab6d2f3
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mods to fix adapt and doc pages for restarting
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2020-06-19 12:48:06 -06:00 |
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c7874fca86
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Switched the sign of spherical harmonics for m odd
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2020-06-19 12:18:11 -06:00 |
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befd4c8bfd
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Optimizations to Compute[Yi/Zi/Bi], switching over to an AoSoA data layout on the GPU. CPU vs GPU code paths are now maximally divergent, will include some discussion of that in PR. Small performance tweaks in Compute[UiTot/FusedDeidrj].
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2020-06-19 14:12:29 -04:00 |
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a40f4873fb
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comment out debug options and make some tallies bigints
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2020-06-19 10:35:42 -06:00 |
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3cdf0e286e
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add comments to explain why 1 item is added to rendezvous buffers.
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2020-06-19 12:32:11 -04:00 |
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08cb7664a3
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renumber customization comments
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2020-06-19 12:31:47 -04:00 |
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4a447f1809
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move deleting all array data associated with an atom style to AtomVec base class destructor
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2020-06-19 12:31:31 -04:00 |
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4d630904b4
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relax a few more test criteria to be compatible with intel compilers
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2020-06-19 11:43:59 -04:00 |
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8f4e18ba3a
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change logic of selecting and allowing sanitizer options to be compatible with unsupported compilers
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2020-06-19 11:30:38 -04:00 |
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0249cf7510
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better and more general version of the previous commit
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2020-06-19 01:10:45 -04:00 |
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a4de04d823
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make certain that allocated buffers in Comm::rendezvous_all2all() are not NULL
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2020-06-19 00:44:09 -04:00 |
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343241cb63
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relax some test epsilons
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2020-06-19 00:43:11 -04:00 |
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e934f7bac3
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try to work around linker issues with older CMake versions and using coverage or sanitizers
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2020-06-19 00:20:20 -04:00 |
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7e2f29bb65
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Merge pull request #2168 from charlessievers/chem_snap
Chem snap bugifx
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2020-06-18 23:59:25 -04:00 |
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f78671c1a4
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reorganize memory (de-)allocation and fix substantial memory leak in MSM
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2020-06-18 23:43:16 -04:00 |
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d8e0f553b6
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Merge remote-tracking branch 'origin/chem_snap' into chem_snap
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2020-06-18 18:21:10 -07:00 |
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9b73b4a6ca
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Unnecessary loop over zero_yi for non chem snap multielement systems
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2020-06-18 18:20:30 -07:00 |
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02ffa46fa7
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simplify memory management and plug leaks in pair style bop
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2020-06-18 17:12:51 -04:00 |
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8eed1b27ff
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GPU Makefile cleanup
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2020-06-19 00:07:10 +03:00 |
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2ea5d9956a
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find_package is unnecessary for rocprim
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2020-06-19 00:01:03 +03:00 |
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328709513b
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plug memory leaks in pair style comb and comb3
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2020-06-18 16:34:25 -04:00 |
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fcdd2c5026
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prevent memory leaks in pair style tersoff/table
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2020-06-18 16:13:02 -04:00 |
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b83fab92bf
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document coding style and sanitizing options
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2020-06-18 13:35:07 -04:00 |
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dfe860c4bb
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update coding style
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2020-06-18 13:34:34 -04:00 |
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