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f39e795bca
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revert changes to create_box
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2024-08-31 23:19:16 -04:00 |
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591d20b00d
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Merge branch 'develop' into quick-regression
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2024-08-31 23:16:27 -04:00 |
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05e836f50e
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Merge pull request #4297 from akohlmey/next_release
Update version strings for release
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2024-08-29 20:26:41 -04:00 |
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4aca808da6
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Casts need to be bigint
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2024-08-29 17:40:38 -06:00 |
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7a9f0cd60d
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Fix potential overflow in Kokkos neighbor counting
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2024-08-29 14:40:50 -06:00 |
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6fd022695a
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Tweak error message
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2024-08-29 14:23:49 -06:00 |
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571076a5a7
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Gracefully error out if integer overflow in ReaxFF or QEq
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2024-08-29 14:18:08 -06:00 |
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a2138b79d6
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Merge branch 'develop' into next_release
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2024-08-28 22:12:31 -04:00 |
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f2102b76f2
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cosmetic
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2024-08-28 11:09:47 -04:00 |
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49d664583a
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correct define
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2024-08-27 17:00:42 -04:00 |
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5fbdf155e5
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remove unused variables
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2024-08-27 08:57:42 -04:00 |
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2ebe1f019f
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avoid uninitialized data access in case there are no atoms owned by a process
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2024-08-26 21:14:44 -04:00 |
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4e590507f0
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-08-26 11:37:56 -04:00 |
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d9a2fd9f36
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kokkos: move #endif to correct location
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2024-08-26 10:54:14 -04:00 |
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dc66929e65
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Merge pull request #4293 from jrgissing/bond_react_fixes_summ24
Bond/react: fixes and error checking
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2024-08-26 10:45:32 -04:00 |
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99153f20be
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refactor how reactions are skipped
better treatment of allowing all possible reactions when using 'overlap' keyword of 'create_atoms' feature
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2024-08-25 21:55:19 -04:00 |
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fa373eb685
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update pending version tags with planned release date
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2024-08-25 16:39:13 -04:00 |
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b8b103df28
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update version strings
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2024-08-25 16:37:25 -04:00 |
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a1a72f741a
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update docs with recent paper
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2024-08-25 14:54:51 -04:00 |
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6514dbb4b6
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refactor how to insert atoms
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2024-08-25 13:42:51 -04:00 |
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6c13e8d053
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tweak docs for better formatting
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2024-08-25 00:41:26 -04:00 |
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3c2fba1112
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add support for extracting the current lattice spacing to library interface
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2024-08-25 00:17:17 -04:00 |
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d8329b30e1
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force initialization
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2024-08-23 00:09:41 -04:00 |
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f6d0d91e2b
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make certain local virial storage is initialized
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2024-08-23 00:02:59 -04:00 |
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b28f18106c
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try to make coverity happy
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2024-08-22 23:55:59 -04:00 |
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51a78a8a7f
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make else branches only for fixes
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2024-08-22 23:55:42 -04:00 |
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b300ef29ee
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simplify; make certain nmax is always initialized
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2024-08-22 23:39:29 -04:00 |
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01bbd60568
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avoid INTEL package compilation failure with upcoming Intel compiler releases
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2024-08-22 17:41:47 -04:00 |
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66d6804d23
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apply clang-format to some pair style headers
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2024-08-22 15:43:55 -04:00 |
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022d1d7959
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get-quick-list.py script is feature complete
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2024-08-22 15:41:31 -04:00 |
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61fd2ba25c
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apply clang-format to have some files with changes
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2024-08-22 11:40:26 -04:00 |
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446b9ed7b3
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make compatible with -DLAMMPS_BIGBIG
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2024-08-21 22:32:29 -04:00 |
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9cd83a9513
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remove dead code
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2024-08-21 22:29:54 -04:00 |
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79fd385239
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whitespace
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2024-08-21 20:22:01 -04:00 |
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9e314b6a06
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Merge pull request #4291 from lammps/extend-verlet-split
Add error checks to verlet/split for unsupported KSpace methods
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2024-08-21 20:07:42 -04:00 |
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f36e09720a
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Merge pull request #4287 from akohlmey/collected-small-fixes
Collected small fixes and updates for LAMMPS and LAMMPS-GUI
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2024-08-21 17:51:58 -04:00 |
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c8b485a2df
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improve error message
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2024-08-21 17:48:01 -04:00 |
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9b46cd9a3a
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add error checks to verlet/split
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2024-08-21 15:23:27 -06:00 |
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b4eb027851
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Merge pull request #4289 from lammps/grid-debug
Fix 2 bugs with distributed grids
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2024-08-21 17:21:35 -04:00 |
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d1fb321eae
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Merge branch 'develop' into small-patches
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2024-08-21 16:04:40 -04:00 |
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aca36d1e6a
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apply clang-format
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2024-08-21 15:17:28 -04:00 |
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a541873b41
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2 bug fixes
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2024-08-21 10:28:24 -06:00 |
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47b5b2dfa3
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throw error when trying to use neigh_modify exclude with dynamic groups
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2024-08-21 10:34:20 -04:00 |
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cdbec96e07
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enable and apply clang-format
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2024-08-21 09:00:11 -04:00 |
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4e947a9003
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debugging
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2024-08-20 17:28:36 -06:00 |
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5665f29e03
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move to proper place
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2024-08-20 09:31:57 -04:00 |
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19d6227220
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plug memory leaks in testers
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2024-08-20 09:19:58 -04:00 |
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2b485a3f62
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be more paranoid about cleaning up
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2024-08-20 04:10:15 -04:00 |
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80ea7ac120
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plug another memory leak
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2024-08-20 01:26:48 -04:00 |
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02752ddf6a
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don't leak memory when throwing an exception
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2024-08-20 01:15:53 -04:00 |
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