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f812b94e40
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Update relative paths to dynamic links
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2020-06-23 14:23:41 -07:00 |
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6fbcb84819
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Update dynamical matrix examples
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2020-06-22 15:26:04 -07:00 |
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3fffe20463
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Merge pull request #2172 from weinbe2/fea-snap-yi-aosoa
SNAP optimizations - AoSoA data layouts, chem snap indexing conventions, misc perf improvements
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2020-06-22 13:54:06 -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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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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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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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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a42c68892f
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address memory leak and C versus C++ programming issues in pair style polymorphic
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2020-06-18 13:09:58 -04:00 |
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bfe42e3fbe
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make sure delete gc[n] is safe
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2020-06-18 12:40:08 -04:00 |
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5e597e551b
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avoid false positive
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2020-06-18 12:39:40 -04:00 |
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786473a189
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allow sanitizers also be active for force style test codes
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2020-06-18 12:39:23 -04:00 |
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8816d7fe3e
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plug small memory leak in pair style eam/cd
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2020-06-18 11:52:33 -04:00 |
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b866ea68f6
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make sanitizers an explicit cmake option (again) so we can set the flags properly
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2020-06-18 11:46:42 -04:00 |
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b0842a3fea
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tell GNU gcc to not try to optimize the atom style tester tool
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2020-06-18 11:45:56 -04:00 |
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41995b4665
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avoid false positives about memory leaks in force tester tools
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2020-06-18 11:45:26 -04:00 |
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77f6fecc86
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Merge pull request #1971 from charlessievers/chem_snap
Chemical specificity for SNAP
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2020-06-18 10:11:15 -04:00 |
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547137f737
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remove unused code
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2020-06-17 23:48:09 -04:00 |
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d6ca98cb44
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don't validate compiler flags provided with CMAKE_TUNE_FLAGS anymore
closes #2084
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2020-06-17 23:47:55 -04:00 |
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a221f13308
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Whitespace tweak
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2020-06-17 21:35:04 -06:00 |
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27912754c4
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Merge branch 'master' into collected-small-changes
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2020-06-17 21:18:29 -04:00 |
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753eb9b76d
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add tests for atom style charge
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2020-06-17 21:17:42 -04:00 |
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586c81b1be
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Merge pull request #2163 from rbberger/more-whitespace
Coding Standard tool updates
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2020-06-17 21:07:01 -04:00 |
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a200756d7b
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remove a bunch of redundant tests and add checking for restarts and consecutive atom ids
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2020-06-17 20:40:04 -04:00 |
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5bb9700124
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ensure that a LAMMPS instance could be created and the eim pair style is available
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2020-06-17 18:12:12 -04:00 |
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