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84fa26ee2c
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update test checking tool
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2024-08-31 11:13:53 -04:00 |
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2c05378815
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expand python module unit tests for extract_atom()
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2024-08-31 07:04:59 -04:00 |
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7d176cb66e
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fix logic bug
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2024-08-31 07:04:53 -04:00 |
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70a62d5ebf
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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 06:20:44 -04:00 |
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6ebdb0b982
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some more tweaks to the workflows
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2024-08-31 04:53:09 -04:00 |
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e5f8a4bec5
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must install mpi for compiling with mpi
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2024-08-31 04:47:03 -04:00 |
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fb2c060d63
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add unit test run on GitHub with -DLAMMPS_BIGBIG
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2024-08-31 04:40:25 -04:00 |
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abc621ddbd
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Add GitHub workflow to check for variable length arrays
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2024-08-31 04:33:31 -04:00 |
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70b8b987ca
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add noreturn attribute to templated version of error->one and error->all
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2024-08-31 00:57:59 -04:00 |
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35c36bb16e
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step version number for LAMMPS-GUI
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2024-08-31 00:55:22 -04:00 |
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cdd2640101
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remove double delete[]
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2024-08-30 23:22:29 -04:00 |
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0cdf8f2658
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swap rows/cols for less confusion
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2024-08-30 23:16:37 -04:00 |
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b426556632
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replace bogus allocation
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2024-08-30 22:51:31 -04:00 |
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3e7123e21e
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make compatible with comm_modify vel yes
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2024-08-30 22:51:08 -04:00 |
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9d9e591b54
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first try at implementing lammps_extract_atom_size()
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2024-08-30 22:50:42 -04:00 |
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e921af8efa
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fix bug where custom property dimension was not reported
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2024-08-30 10:40:58 -04:00 |
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f3f69da328
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expand tests on properties including custom properties
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2024-08-30 10:29:41 -04:00 |
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6b1aec981e
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exceptions are always enabled now
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2024-08-29 22:33:40 -04:00 |
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02f16251d4
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flag development version
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2024-08-29 22:09:11 -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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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
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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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6e791034f9
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Merge pull request #4295 from akohlmey/collected-small-fixes
Updates for LAMMPS-GUI
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2024-08-26 14:03:41 -04:00 |
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ac90dca5a1
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whitespace
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2024-08-26 11:38:26 -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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121195d19d
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Merge pull request #4290 from lammps/doc-page-ke-tensors
Amend doc page explanations of vector outputs from the various compute temp commands
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2024-08-26 11:18:19 -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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