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31bd8ce0c8
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Port changes to Kokkos
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2023-03-31 09:55:17 -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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e195b840f2
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restrict Sphinx version to pre-6.0 to recover lost website assets
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2023-03-29 12:00:25 -04:00 |
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ff96eb2e84
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Merge pull request #3706 from akohlmey/next_patch_release
Update version strings for feature release
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2023-03-28 20:57:19 -04:00 |
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304778b617
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cosmetic
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2023-03-28 18:22:09 -04:00 |
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68d79274cd
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Merge branch 'develop' into pair_style_tutorial
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2023-03-28 18:18:23 -04:00 |
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7d5d2b909f
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Merge pull request #3698 from yafshar/set-command-type-label
use of type labels in set commands
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2023-03-28 16:07:14 -04:00 |
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824ed3379a
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avoid segmentation fault when atom map is cleared before sametag is allocated
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2023-03-28 01:48:16 -04:00 |
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d3a766af2d
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Merge branch 'develop' into pair_style_tutorial
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2023-03-27 22:46:57 -04:00 |
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aa918d3d1e
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Fix a typo
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2023-03-27 19:34:34 -07:00 |
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cbcba31d47
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Fix the typestr replacement with arg issue
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2023-03-27 19:23:29 -07:00 |
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53c452506f
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Merge pull request #3705 from akohlmey/collected-small-fixes
Collected small fixes and updates
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2023-03-27 21:34:04 -04:00 |
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28acbdb4fc
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Also rename function to prevent future bugs
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2023-03-27 16:53:23 -06:00 |
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165b40b22a
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Remove duplicated code in Kokkos PPPM
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2023-03-27 16:29:17 -06:00 |
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47e3230186
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apply logic fix from @jtclemm
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2023-03-27 15:52:52 -04:00 |
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0334dcaf57
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Fix issue where after expanding wrong argument errors were thrown
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2023-03-27 09:09:44 +02:00 |
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317ce28538
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ensure that the atom map is initialized. Fixes #3708
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2023-03-27 02:53:27 -04:00 |
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bc5e45af6c
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remove redundant line
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2023-03-26 23:22:13 -04:00 |
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4244e458f5
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silence compiler warnings about unused variables and parameters
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2023-03-26 21:50:29 -04:00 |
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584f526e71
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use emplace instead of push
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2023-03-26 21:40:49 -04:00 |
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4234c04e6d
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use powint() where possible; simplify
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2023-03-26 21:40:41 -04:00 |
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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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7787734496
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move check for non-ellipsoid atoms to compute function so it is compatible with hybrid pair styles
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2023-03-26 17:28:18 -04:00 |
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a1a0186438
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move initialization of all pointers to null to initializer list
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2023-03-26 17:26:47 -04:00 |
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d31f754451
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simplify
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2023-03-26 17:26:03 -04:00 |
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6facb8d424
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use override instead of virtual as per style conventions
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2023-03-26 17:19:33 -04:00 |
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41e13e99fb
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avoid uninitialized data access
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2023-03-25 21:50:02 -04:00 |
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e446b950d9
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silence compiler warnings
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2023-03-25 19:10:28 -04:00 |
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315d0733f7
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improve error messages and remove redundant fmt::format() calls
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2023-03-25 19:07:23 -04:00 |
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cfac692012
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plug memory leaks in fix electrode/conp
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2023-03-25 18:58:38 -04:00 |
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47e3da2c7b
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fix uninitialized data access bug
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2023-03-25 18:09:23 -04:00 |
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5074d589fe
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delete created typestr
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2023-03-25 08:25:56 -07:00 |
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5c4dd6d5a3
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plug memory leaks
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2023-03-25 10:31:00 -04:00 |
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4de0cd762f
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use powint() instead of pow() for faster and more accurate results
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2023-03-25 10:12:05 -04:00 |
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8cd34af4f0
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enable and apply clang-format to a whole bunch of small .cpp files in src/
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2023-03-25 09:59:25 -04:00 |
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22a1cf935e
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enable and apply clang-format, remove redundant code, improve error message for EAM potential pair styles
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2023-03-25 06:48:59 -04:00 |
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7edb42f190
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remove redundant code
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2023-03-25 06:30:30 -04:00 |
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974d560453
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enable and apply clang-format
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2023-03-25 06:30:19 -04:00 |
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0d145f317f
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update version strings to 28 March 2023 for upcoming release
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2023-03-25 06:14:52 -04:00 |
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19df5ff811
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fix typo
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2023-03-25 06:06:58 -04:00 |
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529e81e142
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enable and apply clang-format
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2023-03-25 06:04:36 -04:00 |
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1d13af8057
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check is already done in Input::pair_coeff()
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2023-03-25 06:04:23 -04:00 |
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72783d6cfd
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Merge branch 'develop' into pair_style_tutorial
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2023-03-24 19:28:04 -04:00 |
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ab48b834f7
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refactor python module wheel building and installation to be less prone to race conditions
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2023-03-24 17:43:52 -04:00 |
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ff622f10ea
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Remove extra space
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2023-03-24 07:13:54 -07:00 |
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d83386de56
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ATOM_SELECT uses numerical id for atom ID
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2023-03-24 07:12:09 -07:00 |
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23524c6655
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use of type labels in set commands
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2023-03-24 06:55:52 -07:00 |
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