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6442e05988
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even more define to static constexpr conversions
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2024-01-25 02:17:28 -05:00 |
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12422ff510
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replace defines with static constexpr declarations
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2024-01-21 15:53:35 -05:00 |
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4015d1bb39
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initialize static string buffers to empty strings
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2024-01-19 00:02:50 -05:00 |
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c088681bf0
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more large system shake stats fixes
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2024-01-10 20:04:47 -05:00 |
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0cfb6a058c
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make SHAKE stats output 64-bit compatible
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2024-01-10 16:42:21 -05:00 |
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8b89c330e6
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make removed DOF computation large system compatible
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2024-01-10 15:32:02 -05:00 |
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dedbd8f6db
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improvements from clang-tidy
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2023-12-21 14:25:31 -05:00 |
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0f375715db
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modernize
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2023-11-11 13:27:44 -05:00 |
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649aad3877
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modernize
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2023-11-11 11:28:40 -05:00 |
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7a425475e0
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get rid of redundant class members
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2023-11-11 10:27:28 -05:00 |
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2e43bb0865
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correct usage of virtual and override for rigid fixes and OpenMP versions
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2023-11-11 05:56:06 -05:00 |
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f6d4fd74e3
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Merge branch 'develop' into fix-rigid-enforce2d
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2023-07-06 13:23:21 -04:00 |
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108c5fc416
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improve error messages
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2023-07-05 14:59:35 -04:00 |
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200b428039
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Merge branch 'develop' into fix-rigid-enforce2d
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2023-07-05 14:22:02 -04:00 |
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d1980031ef
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remove more duplicate semicolons
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2023-06-25 06:02:17 -04:00 |
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e2e9170dfa
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protect a couple more fixes from segfaults from errors in derived classes
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2023-06-17 18:52:57 -04:00 |
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058d817335
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whitespace
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2023-06-17 17:45:16 -04:00 |
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9231ec6dbe
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avoid segfault on deleting callback when there is an error in the constructor or a derived class
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2023-06-17 14:39:32 -04:00 |
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e1e82e6715
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Merge branch 'develop' into fix-rigid-enforce2d
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2023-04-14 14:38:21 -04:00 |
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fed3c02d01
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improve error messages and partially apply clang-format
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2023-04-04 08:56:30 -04:00 |
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6e09037aa3
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incremental improvements
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2023-04-04 05:20:53 -04:00 |
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56f760d0d8
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whitespace
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2023-04-03 22:30:39 -04:00 |
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8d523c0604
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enable fix rigid to support 2d enforcement internally
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2023-04-03 17:21:11 -06:00 |
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4e6dffc7cd
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silence compiler warning, reformat beginning of file.
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2023-04-03 11:45:40 -04:00 |
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c36ae07bd1
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Temp solution for Kokkos min_post_force
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2023-03-31 14:25:30 -06:00 |
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ad9db3a127
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code cleanup
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2023-03-31 11:13:03 -06:00 |
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51beb97dd0
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Fix compile error with BIGBIG
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2023-03-31 10:23:30 -06:00 |
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a6576046e0
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Missed change
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2023-03-31 10:18:24 -06:00 |
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b6ff9f0607
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Remove other instances of minimum_image
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2023-03-31 09:54:09 -06:00 |
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11dbfab4cc
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Need xshake values on ghosts, even for 1 proc
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2023-03-31 08:39:51 -06:00 |
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1c8aff1297
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Fix copy/paste issue
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2023-03-30 15:18:33 -06:00 |
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f1d1e9d241
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Refactor fix shake to use closest_image instead of minimum_image_once
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2023-03-30 13:42:48 -06:00 |
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0d8623c3f2
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simplified logic from clang-tidy
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2023-03-26 21:33:37 -04:00 |
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3da45d2f9e
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miscount of comm forward values in fix_rigid_nh_small
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2023-03-23 11:28:17 -06:00 |
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7876fb7ee7
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Fixing merge conflicts
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2023-03-20 14:19:58 -06:00 |
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120f5cf7f1
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Minor patches to BPM, multi, and rigid
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2023-03-16 15:20:18 -06:00 |
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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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819ab9f2ff
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portability improvements for Solaris/OpenIndiana
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2023-01-19 17:36:02 -05:00 |
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ebcb702e95
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remove dead code detected by clang 15
|
2022-12-12 07:07:06 -05:00 |
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2132b1d904
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update developer reference text
|
2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
|
change email for contacting LAMMPS developers, add to homepage checker
|
2022-10-20 20:36:03 -04:00 |
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67f6adebb7
|
whitespace fixup with dynamic casts
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2022-09-10 13:26:38 -04:00 |
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7e6bd892ed
|
apply clang-format
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2022-09-10 03:29:32 -04:00 |
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22709b73e2
|
auto loop optimizations
|
2022-09-10 03:07:28 -04:00 |
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0ad45a0224
|
correctly produce eatom (=0) for MD runs
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2022-06-17 05:53:34 -04:00 |
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f05fcaf0d5
|
change energy tally during minimize
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2022-06-17 05:44:43 -04:00 |
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1ee35bea61
|
fix shake stats (again)
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2022-06-10 01:41:14 -04:00 |
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322bf1ef47
|
compute energy due to restraint forces during minimization. output stats.
|
2022-06-09 23:44:46 -04:00 |
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ee1dfa4a85
|
Merge branch 'develop' into shake-with-minimize
|
2022-06-02 23:08:17 -04:00 |
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c3ce77bc8c
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improve energy scaling sanity checks
|
2022-05-20 16:33:46 -04:00 |
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