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ff96eb2e84
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Merge pull request #3706 from akohlmey/next_patch_release
Update version strings for feature release
patch_28Mar2023
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2023-03-28 20:57:19 -04:00 |
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bb01b849a9
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Merge pull request #3667 from akohlmey/pair_style_tutorial
Add detailed developer information about adding pair styles and use new born/gauss style as example
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2023-03-28 20:07:06 -04:00 |
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8a77837f21
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spelling
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2023-03-28 18:32:50 -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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f9edd3a539
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Merge pull request #3664 from hoba87/develop
simplify execution of mliap pytorch example
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2023-03-28 18:05:22 -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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ee3c000339
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Merge branch 'bugfix-doc-amoeba' of github.com:robeme/lammps into pair_style_tutorial
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2023-03-28 09:20:06 -04:00 |
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7738b67737
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Adding mass to python numpy unittest of KE
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2023-03-28 09:17:11 -04:00 |
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2b9962ea68
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Bugfix amoeba doc header
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2023-03-28 11:15:29 +02:00 |
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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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2610feb270
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update version string for release
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2023-03-27 22:48:21 -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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42fa5b736d
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Remove the white space in doc
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2023-03-27 19:41:45 -07:00 |
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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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89ceb1688f
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Merge pull request #3712 from stanmoore1/kk_pppm
Remove duplicated code in Kokkos PPPM
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2023-03-27 21:23:00 -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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7460cc682d
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rewording of doc page
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2023-03-27 16:39:37 -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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5b37ff8160
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Clarify the doc for type label
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2023-03-27 09:13:45 -07:00 |
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b8ff478d78
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Merge pull request #3709 from GenieTim/minor-fixes-pr-27032023
Minor fixes that might be of interest...
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2023-03-27 11:45:06 -04:00 |
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8e8bb0d2b3
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Document the useage of variable vectors in fix ave/correlate/long
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2023-03-27 09:11:52 +02:00 |
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58b9466852
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Fix typo in berendsen
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2023-03-27 09:10:00 +02:00 |
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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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5390b2b0aa
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fix typo in test
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2023-03-25 22:01:17 -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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c667b5d8dc
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complete documentation of version change
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2023-03-25 10:26:07 -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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