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66fc0438a8
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Merge branch 'master' into fix-ttm-grid
# Conflicts:
# doc/src/pair_snap.rst
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2021-08-30 16:37:51 -04:00 |
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25a6c59cea
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Merge pull request #2900 from stanmoore1/kk_bugfixes
Fix issues in KOKKOS package
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2021-08-30 15:28:41 -04:00 |
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00c3c5cf06
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Port changes from #2903 to Kokkos
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2021-08-30 12:43:07 -06:00 |
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2de482f825
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Merge pull request #2911 from akohlmey/fix-gpu-package-issues
Fix minor GPU package issues for the stable release
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2021-08-30 13:45:23 -04:00 |
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6635b402c6
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Merge pull request #2910 from wmbrownIntel/intel-mm-scale-fix
Fix (the fix) for _MM_SCALE preprocessor defines for future Intel compilers
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2021-08-30 13:10:21 -04:00 |
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22ce955065
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Merge pull request #2909 from wmbrownIntel/born_coul_wolf_nofast
Override any OpenCL fast math JIT settings for born/coul/wolf{/cs}/gpu…
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2021-08-30 11:51:04 -04:00 |
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d9c1a299bf
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Merge pull request #2908 from jrgissing/bond-react-fixes
Bond/react: memory leak
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2021-08-30 11:23:26 -04:00 |
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284ed98fb8
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fix spelling error and reformat paragraph
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2021-08-29 22:08:49 -04:00 |
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5d03028028
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Merge branch 'master' into kk_bugfixes
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2021-08-29 22:07:40 -04:00 |
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664a07a3fe
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disallow GPU neighbor list with hybrid pair styles (which has still problems)
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2021-08-29 17:57:30 -04:00 |
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39d8b239ff
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don't report bogus timings
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2021-08-29 17:56:47 -04:00 |
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fb72e00081
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Fix (the fix) for _MM_SCALE preprocessor defines for future Intel compilers.
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2021-08-28 17:18:05 -07:00 |
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89556f0bcb
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Override any OpenCL fast math JIT settings for born/coul/wolf{/cs}/gpu to resolve numerical deviations seen with some OpenCL implementations.
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2021-08-28 17:01:58 -07:00 |
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653f6f994f
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Merge branch 'lammps:master' into bond-react-fixes
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2021-08-28 16:05:59 -04:00 |
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cddac395c6
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some more cleanup
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2021-08-28 07:52:14 -04:00 |
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993826989c
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modernize fix ttm/mod implementation and align with fix ttm
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2021-08-28 07:44:06 -04:00 |
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1e37595055
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pretty
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2021-08-28 07:43:18 -04:00 |
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f49b94e126
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update docs. mention support for comments in electron temperature grid files
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2021-08-28 07:42:55 -04:00 |
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da1fb924bb
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modernize code some more. avoid string pointer magic.
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2021-08-28 05:43:39 -04:00 |
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e6a45c1fa7
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refactor grid data file reader. support descriptive comment(s) and metadata
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2021-08-27 23:23:12 -04:00 |
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90d95466c2
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add UNITS: metadata
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2021-08-27 23:21:04 -04:00 |
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6be84b72a8
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simplify and plug memory leak with file output
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2021-08-27 21:10:05 -04:00 |
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c779798f3f
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properly disable clang-format processing
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2021-08-27 20:34:46 -04:00 |
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59a6c08a43
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correct spelling
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2021-08-27 20:32:42 -04:00 |
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9c2b96286f
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print GPU available info only when GPU package is included
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2021-08-27 20:32:22 -04:00 |
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28b6649f0c
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whitespace
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2021-08-27 20:31:58 -04:00 |
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cf33f0bb96
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silence compiler warnings, remove dead code, and do some reformatting
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2021-08-27 20:22:29 -04:00 |
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a66f3dfbdd
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Merge branch 'master' into fix-ttm-grid
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2021-08-27 19:56:42 -04:00 |
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e93ae9ba12
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apply clang-format
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2021-08-27 19:56:33 -04:00 |
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c513fc8784
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update pppm/gpu to use the refactored GridComm class
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2021-08-27 19:52:39 -04:00 |
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90f82a8ef1
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memory leak
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2021-08-27 17:03:11 -04:00 |
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4d1a6cbd73
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Merge pull request #2904 from lammps/memory-null
force all memory methods to return nullptr if requested size <= 0
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2021-08-27 16:59:04 -04:00 |
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3e058b734b
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Merge pull request #2887 from jrgissing/bond-react-fixes
Bond react fixes
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2021-08-27 16:58:33 -04:00 |
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cc69431dd3
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Merge pull request #2897 from dxhisboy/master
Correcting non-fdotr Virial tensor computation for interlayer potentials
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2021-08-27 16:54:56 -04:00 |
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1795e1530f
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Merge pull request #2896 from akohlmey/collected-small-changes
Collected changes and updates for the next patch release
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2021-08-27 15:58:05 -04:00 |
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a58e4fc876
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whitespace
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2021-08-27 14:59:26 -04:00 |
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4eef3eaac6
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Merge branch 'master' into collected-small-changes
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2021-08-27 14:58:42 -04:00 |
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4be33df8fb
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relax force test epsilon values a little for cross-platform tests
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2021-08-27 14:57:31 -04:00 |
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e363b4aeff
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Merge pull request #2905 from weinbe2/fea-snap-large-system
Kokkos SNAP large system optimizations and cleanup
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2021-08-27 14:23:37 -04:00 |
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66da0ebada
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adjust INTEL pppm files for new GridComm interface
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2021-08-27 11:01:27 -06:00 |
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9658d1d983
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Bump up the default chunksize in SNAP and update the docs
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2021-08-27 12:34:19 -04:00 |
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6ab951fedc
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only change functions known to break with zero-length
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2021-08-27 10:28:40 -06:00 |
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2387e12464
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Merge pull request #2893 from lammps/doc-intro-updates
Update Intro section of LAMMPS Manual for stable release
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2021-08-27 12:09:10 -04:00 |
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0879484827
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sync OPENMP package with new GridComm syntax
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2021-08-27 09:48:35 -06:00 |
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4089d7757d
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error->one to error->all corrections
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2021-08-27 11:24:04 -04:00 |
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89b4cc9498
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Remove comment
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2021-08-27 11:03:54 -04:00 |
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aa9f337ef5
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Small tweak to docs
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2021-08-27 10:47:11 -04:00 |
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27cabbf734
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Add missing variable
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2021-08-27 10:38:47 -04:00 |
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ecba2d8489
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Update doc page
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2021-08-27 10:33:18 -04:00 |
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1970ede534
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Add user-settable threshold for extra parallelism
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2021-08-27 10:22:10 -04:00 |
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