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9085662e2b
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Merge pull request #2899 from akohlmey/next_patch_release
Step version strings for the next patch release
patch_31Aug2021
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2021-08-31 19:43:41 -04:00 |
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66008a519b
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Merge pull request #2913 from akohlmey/last-minute-fixes
Some last minute fixes for the next patch release
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2021-08-31 18:24:17 -04:00 |
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000b4c5fda
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integrate fix ttm/grid properly into the documentation
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2021-08-31 16:20:21 -04:00 |
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c567f33cc1
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apply spelling fixes and update formatting a little
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2021-08-31 16:17:03 -04:00 |
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ae2f0ef18d
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whitespace
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2021-08-31 16:05:11 -04:00 |
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e9ef26c2be
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Merge branch 'master' into last-minute-fixes
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2021-08-31 16:03:50 -04:00 |
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6448f44fa5
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Merge pull request #2914 from rbberger/doc_updates
Minor documentation updates
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2021-08-31 15:59:34 -04:00 |
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08eb3345af
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silence some compiler warnings
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2021-08-31 15:11:46 -04:00 |
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6b243845c0
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update HIP preset for CMake
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2021-08-31 15:11:37 -04:00 |
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b8ed4b28b3
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add test for fix adapt with hybrid pair
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2021-08-31 14:28:09 -04:00 |
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c66a51bca1
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fix bug in fix adapt: reinit must be called for the top-level pair/bond style
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2021-08-31 14:23:13 -04:00 |
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888d6fd9b4
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small update
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2021-08-31 14:20:52 -04:00 |
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191e4671b6
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Add section about how to output YAML or JSON
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2021-08-31 11:28:13 -04:00 |
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de0aa1e97a
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Fixup ttm doc page
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2021-08-31 11:28:08 -04:00 |
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8f600f6db7
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Merge pull request #2912 from stanmoore1/kk_foward_comm_array
Add missing Kokkos sync-to-host to fix false-positive warning
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2021-08-31 10:21:31 -04:00 |
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16c063cba5
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Fix OPENMP install script properly remove -DLMP_OPENMP from Makefile.packages
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2021-08-30 18:39:24 -04:00 |
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c76949e0f0
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Merge pull request #2902 from lammps/fix-ttm-grid
Add fix ttm/grid and refactor grid communication to make it globally available.
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2021-08-30 17:43:39 -04:00 |
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5b42d5f302
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Fix compile issue
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2021-08-30 15:21:24 -06:00 |
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1703cd4ca2
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Whitespace
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2021-08-30 14:57:59 -06:00 |
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0e639a2c5b
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Add missing Kokkos sync to host
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2021-08-30 14:52:26 -06:00 |
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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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05eba8e484
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move patch release date to august 31st
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2021-08-29 16:33:14 -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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