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546d5a9a2d
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Rewrite cell_size w/o sqrt
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2022-08-25 18:11:43 +03:00 |
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8d77c1daee
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Merge remote-tracking branch 'origin/develop' into tip4p_cornercase
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2022-08-25 17:58:17 +03:00 |
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35c7911808
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One minor typo in fix_gpu.cpp; still trying to figure out what's tripping the non-compile elsewhere
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2022-08-13 17:49:39 -05:00 |
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a9c68db3ac
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Found three remaining typos; I think we should be OK now
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2022-08-13 17:31:03 -05:00 |
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29e1595fb4
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Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
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2022-08-13 04:51:54 -05:00 |
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e66a4b2423
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Changed a few; now pulling new ones from commit c2115c2 so I do not replicate
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2022-08-13 01:32:49 -05:00 |
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a829d607ce
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work around issues with Intel compilers compiling the GPU package
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2022-07-16 10:26:56 -04:00 |
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116098022f
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changed file names and added a lj12-5 function type in GPU pkg.
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2022-07-08 18:04:04 +09:00 |
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4b2509beed
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Merge branch 'develop' into tip4p_bug
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2022-05-30 18:54:28 +03:00 |
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9b73c66ec6
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Reduce increased comm cutoff
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2022-05-30 18:44:53 +03:00 |
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d8f8a3a36a
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Handle inconsistent J molecules in tip4p/gpu
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2022-05-28 00:24:24 +03:00 |
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d4ea5ca49e
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more clang-tidy fixes after re-running it with added settings
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2022-05-14 07:18:05 -04:00 |
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940e88d2ca
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more clang-tidy fixes
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2022-05-13 21:12:48 -04:00 |
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78c10bac4a
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clang-format update
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2022-04-23 13:08:11 -04:00 |
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115962db88
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Merge branch 'develop' into remove-error-docs-in-header
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2022-04-23 12:46:54 -04:00 |
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79a7d2abf6
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remove error docs from header files
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2022-04-22 23:31:15 -04:00 |
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69d9c5187e
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refactor group access, enable and apply clang-format
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2022-04-15 15:29:43 -04:00 |
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d6f7570d57
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avoid redundant use of boolean literals
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2022-04-10 20:47:31 -04:00 |
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200b4f13c7
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use dynamic cast instead of c-style cast when casting from base type to derived class
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2022-04-10 18:18:06 -04:00 |
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39b316729b
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use auto type when assigning from cast or using new
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2022-04-10 18:16:36 -04:00 |
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413a01ade5
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apply clang-tidy updates
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2022-04-10 12:07:54 -04:00 |
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1aa8b64283
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convert GPU package styles to use new neighbor list request API
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2022-03-08 04:37:46 -05:00 |
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4c0192cae1
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rename forward communication functions for pair, fix, compute, and dump
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2022-02-21 21:15:10 -05:00 |
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eb2fe7d982
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correct inconsistent prototypes
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2022-02-11 23:37:40 -05:00 |
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06beb28d7d
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Apply override to Pair classes
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2022-01-21 16:13:49 -05:00 |
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ff3f762499
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Apply override to Fix classes
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2022-01-21 14:45:53 -05:00 |
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5e37f9d5a7
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Apply override to KSpace classes
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2022-01-20 17:14:33 -05:00 |
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88b42503f9
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address segfault issue with fix nve/gpu when group is not "all"
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2021-12-29 14:06:22 -05:00 |
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0931da9cad
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Cleaned up comments in fix_gpu.cpp
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2021-11-20 08:38:13 -06:00 |
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a06c4767a0
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Merge branch 'upstream' into gpu-newton-pair-on
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2021-11-20 08:30:39 -06:00 |
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766f975b74
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Removed the newton checks in the gpu pair styles; reverted to mixed precision in Makefile.cuda
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2021-11-13 07:00:12 -06:00 |
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906e78c198
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Merge branch 'gpu-newton-pair-on' of https://github.com/ndtrung81/lammps into gpu-newton-pair-on
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2021-11-13 06:39:23 -06:00 |
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8b36061db4
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replace MPI_Wtime() with platform::walltime()
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2021-10-05 22:53:39 -04:00 |
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56cd66a6c3
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Merge branch 'master' into parse-logical-keyword
# Conflicts:
# src/H5MD/dump_h5md.cpp
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2021-09-29 23:05:59 -04:00 |
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42dca75225
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add check and suitable error message when fp64 is required but not available
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2021-09-24 12:17:58 -04:00 |
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f641b1c659
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final chunk of changes to apply utils::logical()
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2021-09-23 07:30:40 -04:00 |
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914f035475
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a few more converted commands and updates for unit tests
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2021-09-21 17:23:41 -04:00 |
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6adac6b637
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Merge branch 'master' into parse-logical-keyword
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2021-09-20 20:41:48 -04:00 |
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100da95e3a
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convert yes/no on/off flags in the package command(s)
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2021-09-20 16:15:24 -04:00 |
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b73c9280c9
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improve error message
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2021-09-20 13:58:48 -04:00 |
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f80df9ae41
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a few more (final?) IWYU updates
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2021-09-19 09:41:23 -04:00 |
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12406b90a1
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more iwyu header updates
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2021-09-18 21:24:01 -04:00 |
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cb2de211b2
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small corrections
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2021-09-17 22:52:13 -04:00 |
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a71b77c06e
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simplify. use utils::strdup() more.
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2021-09-17 22:51:59 -04:00 |
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5bbec337e5
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provide more comprehensive suggestions for GPU neighbor list errors
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2021-09-16 10:23:44 -04:00 |
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90225153d9
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make sure err_flag is initialized
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2021-09-16 07:33:34 -04:00 |
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353b3a2bb3
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reformat for increased readability
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2021-09-16 07:25:04 -04:00 |
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0202b1169a
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Minor edits to the error message
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2021-09-12 23:08:36 -05:00 |
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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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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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