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dcfdbef0a0
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improve error message and labelmap detection
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2024-09-21 22:20:37 -04:00 |
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6b02db9e21
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support typelabels for parsing xyz file with non-numeric types
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2024-09-21 15:56:36 -04:00 |
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001c1cd938
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relax epsilon or mark unstable based on test results on non-x86 architectures
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2024-09-16 00:36:36 -04:00 |
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d74fd195a3
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fix comparison for missing arguments when using wildcards
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2024-09-14 05:12:18 -04:00 |
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eb2b5aa0ac
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correct indexing when filling lmp_firstneigh array
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2024-09-14 02:25:33 -04:00 |
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89d3c0b0a6
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fix indexing error
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2024-09-13 05:47:35 -04:00 |
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f0abbc80be
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enforce that Pair::map is always initialized
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2024-09-13 05:47:24 -04:00 |
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3cb951e729
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Add error check for fix acks2/reaxff/kk, tweak other error checks to print correct style
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2024-09-09 17:24:40 -06:00 |
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bea24c70a6
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must call Error::all() from all MPI ranks.
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2024-09-05 23:22:18 -04:00 |
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87f022576d
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bugfix from upstream that affected fix shake/kk
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2024-09-05 17:01:05 -04:00 |
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20d10ec751
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small corrections in the DIFFRACTION package, mostly cosmetic
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2024-09-02 06:28:51 -04:00 |
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2e502b59bb
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make certain that the mass and mass_setflag arrays are fully initialized (to zero)
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2024-08-31 07:08:54 -04:00 |
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0ed1b85d6f
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fix logic bug
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2024-08-31 07:08:38 -04:00 |
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8b665764cc
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Fix typo in CMakeLists.txt
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2024-08-31 01:45:58 -04:00 |
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77da90df2a
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remove double delete[]
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2024-08-30 23:22:00 -04:00 |
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69693750ce
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Merge branch 'maintenance' of github.com:lammps/lammps into maintenance
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2024-08-30 23:21:10 -04:00 |
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b41e3c9939
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replace bogus allocation
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2024-08-30 23:20:28 -04:00 |
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1208f3dd5e
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replace bogus allocation
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2024-08-30 22:52:20 -04:00 |
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04a5fe06e7
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make compatible with comm_modify vel yes
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2024-08-30 22:52:09 -04:00 |
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dc94ff97de
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fix bug where custom property dimension was not reported
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2024-08-30 10:41:31 -04:00 |
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31b5ffbeca
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flag as maintenance version
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2024-08-29 22:07:07 -04:00 |
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570c9d190f
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sync to release version
stable_29Aug2024
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2024-08-29 20:47:52 -04:00 |
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b5e21701ee
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Merge branch 'release' into stable
# Conflicts:
# src/OPENMP/npair_halffull_newton_trim_omp.cpp
# tools/lammps-shell/lammps-shell.cpp
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2024-08-29 20:35:00 -04:00 |
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05e836f50e
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Merge pull request #4297 from akohlmey/next_release
Update version strings for release
patch_29Aug2024
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2024-08-29 20:26:41 -04:00 |
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317fb8d537
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Merge pull request #4301 from stanmoore1/reaxff_overflow_errors
Gracefully error out if integer overflow in ReaxFF or QEq
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2024-08-29 20:19:29 -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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2581b1abfe
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update change log info for flatpak
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2024-08-28 22:13:04 -04:00 |
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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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d48ca258fa
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Merge pull request #4209 from akohlmey/plumed-plugin
Add support to build the PLUMED package as a plugin
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2024-08-28 19:10:46 -04:00 |
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0cb72423b8
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Merge pull request #4177 from lammps/maintenance
Fourth Set of Collected Bug Fixes and Maintenance Updates for 2 August 2023 Stable release
patch_2Aug2023_update4
stable_2Aug2023_update4
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2024-08-28 17:22:37 -04:00 |
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8fc48ad374
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backport support for building PLUMED as plugin
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2024-08-28 16:14:22 -04:00 |
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af5f437aeb
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update list of dependencies
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2024-08-28 15:30:44 -04:00 |
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acfed12684
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avoid recursion. there is only one executable.
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2024-08-28 15:12:46 -04:00 |
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4e8c1f3284
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Merge branch 'develop' into plumed-plugin
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2024-08-28 14:28:05 -04:00 |
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0ad64045f5
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Merge pull request #4298 from akohlmey/collected-small-fixes
Collected small fixes for LAMMPS and LAMMPS-GUI for the stable release
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2024-08-28 11:54:27 -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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78310bddcf
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update docs for LAMMPS-GUI plugin changes and document flatpak build
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2024-08-27 21:43:00 -04:00 |
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932eaf864a
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must register variant for QList<QString> before using QSettings
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2024-08-27 21:19:09 -04:00 |
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99e5b06279
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make plugin path canonical
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2024-08-27 17:18:11 -04:00 |
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98b4771ed6
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sanity check
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2024-08-27 17:18:01 -04:00 |
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c01585e8b2
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revise plugin loading logic
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2024-08-27 17:02:17 -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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4060de6a9c
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make handling of plugin path and recent files more consistent
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2024-08-27 14:27:39 -04:00 |
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83aab0f425
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add option to set plugin path from the command line
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2024-08-27 10:40:24 -04:00 |
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d8b9679b87
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fix cut-n-paste issue
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2024-08-27 10:10:29 -04:00 |
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5fbdf155e5
|
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
|
2024-08-26 21:14:44 -04:00 |
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