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dfc10e5b59
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small improvements of molecule visualization.
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2025-04-10 08:56:57 -04:00 |
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bc031bdd7a
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initial attempt to allow viewing molecules.
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2025-04-10 08:23:04 -04:00 |
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f2bf0d0a8b
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add optional create_atoms group keyword to add new atoms to a custom group
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2025-04-10 05:36:26 -04:00 |
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980bf70310
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improve error messages
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2025-04-10 05:00:41 -04:00 |
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227b4ed12d
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remove unused class members and plug memory leaks
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2025-04-10 04:39:56 -04:00 |
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32592e6660
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add feature idea for LAMMPS-GUI
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2025-04-10 01:13:44 -04:00 |
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2f861b83d7
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correct embedded documentation
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2025-04-10 00:01:40 -04:00 |
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d1f452fcb6
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fix whitespace issues
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2025-04-09 17:45:54 -04:00 |
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6e7cbbeb9c
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add errorurl(36) message to all "boost neigh_modify one" errors
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2025-04-09 17:35:42 -04:00 |
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e9695df0e8
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Provide some additional explanations for the "boost neigh_modify one" error
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2025-04-09 17:29:34 -04:00 |
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8fd1bf23c9
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only compute special neighbors of a template if it has bonds
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2025-04-09 16:41:46 -04:00 |
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f16f65c8dc
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add missing entries
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2025-04-09 10:45:51 -04:00 |
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647bc7538d
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programming style fix
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2025-04-07 21:46:09 -04:00 |
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fc3d295560
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add missing entry to OpenMP reduction clause.
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2025-04-07 21:29:53 -04:00 |
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dcb04032fb
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avoid memory leak on element names
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2025-04-07 18:18:16 -04:00 |
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99b484a0cc
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add Kokkos/OpenMP version of mliap unified test
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2025-04-07 18:06:31 -04:00 |
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c505bfbdfe
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make sure OpenMP has a sufficient number of threads allocated
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2025-04-07 18:06:07 -04:00 |
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8ea6c5c395
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avoid memory leak for element names
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2025-04-07 18:05:35 -04:00 |
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6c337ba655
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manage cutghost array for KOKKOS, if requested by pair style command
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2025-04-07 18:00:56 -04:00 |
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52ce35adbc
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make sure cutghost is initialized
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2025-04-07 17:59:45 -04:00 |
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bfd496bee7
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plug memory leaks in pyx files
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2025-04-07 17:59:12 -04:00 |
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499192a1b2
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restore option to request neighbor lists with neighbors of ghosts
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2025-04-07 16:27:16 -04:00 |
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fe9915f307
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disable support for neighbors of ghosts. see also bff980b56f
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2025-04-07 14:37:35 -04:00 |
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fdbae98345
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-04-07 14:05:27 -04:00 |
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6372178caa
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Merge pull request #4538 from bathmatt/mliap-coefs-bug
Fixed invalid ref of coeffs in pair style mliap/kk
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2025-04-07 13:58:55 -04:00 |
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ef875b5973
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fixed whitespace
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2025-04-07 14:16:49 +02:00 |
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477f78b28c
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Fixed invalid ref
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2025-04-07 08:42:57 +02:00 |
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7034e930fd
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update date
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2025-04-06 15:03:39 -04:00 |
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6267389801
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must force OMP_NUM_THREADS=1 for all tests to pass
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2025-04-06 11:30:41 -04:00 |
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911b3eb811
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cleanup format
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2025-04-06 11:16:58 -04:00 |
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2a1fb835ad
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must not allocate eatom and vatom when called from KOKKOS version (which sets copymode to 1)
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2025-04-06 10:33:05 -04:00 |
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d4bcd3b7eb
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plug memory leak in SO3 descriptor for pair style mliap/kk
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2025-04-06 10:25:56 -04:00 |
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cf3ffb9dfc
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simplify fingerprint to match more suppression cases
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2025-04-06 10:25:31 -04:00 |
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c6d2812d2d
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Revert "match documentation to return 0 when checking for size of columns on 1d arrays"
This reverts commit 6272acd9c6.
Which isn't needed
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2025-04-06 07:51:52 -04:00 |
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ac76176dd5
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must set lj cutoff to avoid uninitialized data access
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2025-04-06 07:29:35 -04:00 |
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da2bc03ae6
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do explicit loop over nlocal to avoid out-of-bounds access with implicit loop
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2025-04-06 06:21:39 -04:00 |
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6272acd9c6
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match documentation to return 0 when checking for size of columns on 1d arrays
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2025-04-06 06:19:34 -04:00 |
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2eaf1e52f0
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add even more suppressions and generalize some
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2025-04-06 03:49:11 -04:00 |
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860a3cbbd3
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add suppressions for dlopen() and friends
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2025-04-06 03:02:34 -04:00 |
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0cc6fb8e18
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fix acks2/reaxff/kk should use post_constructor() like base class for order of operations
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2025-04-05 16:36:20 -04:00 |
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3fc0868db9
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enable and apply clang-format
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2025-04-05 15:48:10 -04:00 |
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0bfa5b210b
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plug memory leak
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2025-04-05 15:42:04 -04:00 |
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25f1dac9b6
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more suppressions for MPICH and Kokkos
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2025-04-05 01:42:44 -04:00 |
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7c2ca8c8e5
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must not call plain ev_init() from KOKKOS without setting alloc to 0 to avoid memory leak
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2025-04-05 01:42:18 -04:00 |
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c60bff2b97
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reformat source
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2025-04-05 00:53:28 -04:00 |
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e0847f2195
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fix memory leak in test
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2025-04-05 00:26:20 -04:00 |
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b9228a854e
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no need to call allocate() of the base class
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2025-04-04 17:17:40 -04:00 |
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be6acff029
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must not allocate eatom and vatom in base class to avoid big memory leak
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2025-04-04 17:17:08 -04:00 |
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bff980b56f
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cutghost is not used anyware; remove to plug memory leaks
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2025-04-04 17:15:56 -04:00 |
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a970f946a7
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some more MPICH suppressions
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2025-04-04 12:05:58 -04:00 |
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