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0b0383bc64
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Merge pull request #4548 from jrgissing/bond/react-create+rate_limit_bugfix
bond/react: refactor reaction counting
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2025-04-14 09:38:10 -04:00 |
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1eb61936ab
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refactor reaction counting
previously, the rate_limit keyword did not work when also creating atoms
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2025-04-13 12:56:01 -04:00 |
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994b7b4937
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Merge pull request #4540 from evoyiatzis/fix-adapt-dihedral
extend fix adapt to treat dihedrals
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2025-04-13 05:39:58 -04:00 |
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3aa3d45a9f
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Merge pull request #4532 from akohlmey/collected-small-fixes
Collected small fixes and changes
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2025-04-11 21:02:02 -04:00 |
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b8e14cd0c9
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correct and rephrase one more time
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2025-04-11 14:04:33 -04:00 |
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3810be6c8b
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correct / clarify embedded docs
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2025-04-11 14:04:27 -04:00 |
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02c627db82
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Merge branch 'collected-small-fixes' of github.com:akohlmey/lammps into collected-small-fixes
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2025-04-11 12:34:45 -04:00 |
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190ecd2666
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clarify
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2025-04-11 12:34:31 -04:00 |
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a5b83224e4
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rephrase to be less ambiguous and provide a couple more details
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2025-04-11 12:29:03 -04:00 |
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90797c7b62
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document that also molecules from the molecule command can be visualized
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2025-04-10 11:51:13 -04:00 |
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83c785740b
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improve phrasing
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2025-04-10 10:49:27 -04:00 |
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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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813e65026e
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fixing whitespaces
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2025-04-08 15:53:45 +02:00 |
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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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9a06ac9585
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Merge branch 'develop' into fix-adapt-dihedral
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2025-04-07 23:15:52 +02:00 |
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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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809d5b5b93
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Fix typo in dihedral_charmm.cpp
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2025-04-07 21:08:35 +02:00 |
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7b0c5f3e04
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Fix typo indihedral_charmmfsw.cpp
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2025-04-07 21:07:52 +02:00 |
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d012d13c19
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fix typo in dihedral_quadratic.cpp
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2025-04-07 20:52:55 +02:00 |
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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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4ce473a649
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Merge branch 'lammps:develop' into fix-adapt-dihedral
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2025-04-07 19:54:18 +02:00 |
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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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239eb64cbb
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modifications in fix adapt.cpp
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2025-04-07 11:58:24 +02:00 |
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2b38b6d1c0
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extract() implementation for dihedral class2
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2025-04-07 11:35:20 +02:00 |
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e93709d34e
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extract() implementation for dihedral helix
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2025-04-07 11:20:53 +02:00 |
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7655a4cb84
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extract() implementation for dihedral multi/harmonic
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2025-04-07 09:30:44 +02:00 |
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e956e5ccda
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extract() implementation for dihedral charmm and charmmfsw
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2025-04-07 09:24:44 +02:00 |
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55964c1233
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extract() implementation for dihedral cosine squared restricted
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2025-04-07 09:11:42 +02:00 |
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27ac8c0ea1
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extract() implementation for dihedral opls
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2025-04-07 09:05:42 +02:00 |
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