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aeec0f0e86
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wrap the lines
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2021-09-03 13:42:59 -05:00 |
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f2e06777de
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remove processor rank (me) and use the communicator value (comm->me)
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2021-09-03 13:38:14 -05:00 |
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6290054e52
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forgot to update lammps.cpp
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2021-09-03 11:37:03 -04:00 |
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f768b701ee
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add -skiprun command line flag that sets a timeout so that run and minimizations loops are skipped
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2021-09-03 11:21:42 -04:00 |
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75cb6fc51b
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added support for LAMMPS as MDI AIMD driver
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2021-09-02 17:52:10 -06:00 |
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c186b24292
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avoid segfaults due to uninitialized data
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2021-09-01 21:47:39 -04:00 |
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495f424a67
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apply clang-format to pair_lj_cut.cpp so it can serve as example
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2021-09-01 20:08:06 -04:00 |
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ee166cbe85
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remove extra white space
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2021-09-01 13:15:41 -05:00 |
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e6d7a544e2
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remove whitespace from comma separated arguments to variable functions
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2021-09-01 14:02:35 -04:00 |
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cad3a5ca51
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minor
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2021-09-01 12:57:20 -05:00 |
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83d86f7d69
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remove extra white space
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2021-09-01 12:55:48 -05:00 |
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e1e13a9563
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remove extra white space
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2021-09-01 12:54:57 -05:00 |
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f4634511fd
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minor
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2021-09-01 12:34:36 -05:00 |
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5be5a158de
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passing strings by reference
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2021-09-01 12:33:47 -05:00 |
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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
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2021-08-31 19:43:41 -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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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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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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55f20288b1
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Merge branch 'master' into mdi-expand
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2021-08-30 16:52:49 -06:00 |
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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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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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328e730c8f
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Merge branch 'master' into mdi-expand
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2021-08-30 14:31:29 -06:00 |
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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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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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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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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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edfac22f39
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memory leak
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2021-08-28 15:56:14 -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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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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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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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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