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18329ac86a
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avoid memory leaks
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2024-11-17 12:14:28 -05:00 |
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a635f20b1b
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whitespace
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2024-11-17 12:14:14 -05:00 |
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07a8806fd0
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fix typo
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2024-11-17 12:14:07 -05:00 |
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f7b87a21c7
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apply special treatment for fix colvars/kk as suggested by @stanmoore1
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2024-11-16 11:14:18 -05:00 |
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b3f88da939
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document KOKKOS restriction of fix spring/self
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2024-11-15 15:22:19 -05:00 |
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35f1fb9d6d
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check equal style variable evaluation for bad values
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2024-11-15 15:12:56 -05:00 |
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ec129f167e
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error out in fix spring/self/kk with variable spring constant
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2024-11-15 14:33:25 -05:00 |
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bca2c4d245
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add missing initializers
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2024-11-15 14:26:10 -05:00 |
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72b649ec2b
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whitespace
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2024-11-15 14:14:53 -05:00 |
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4dd1448dd0
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support providing spring constant as equal or atom style variable
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2024-11-15 14:12:19 -05:00 |
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ae1c5651ef
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accept qtpie/reaxff also for reaxff/omp
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2024-11-15 13:27:28 -05:00 |
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55f53f06ba
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use utils::open_potential for gaussian exponent file
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2024-11-15 13:27:11 -05:00 |
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70f41341c9
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add unit test for qtpie/reaxff
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2024-11-15 13:26:34 -05:00 |
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cf5c42889d
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avoid dereferencing reaxff object when no reaxff pair style in use
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2024-11-15 13:01:23 -05:00 |
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9a096f295f
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update/correct code owners list
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2024-11-15 11:06:38 -05:00 |
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38d53877c5
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move citeme call(s) to places where labelmaps are used
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2024-11-15 11:01:19 -05:00 |
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6796dc34ad
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clang-format
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2024-11-15 10:42:30 -05:00 |
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0f70c528a1
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avoid access to uninitialized per-atom data to make valgrind happy
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2024-11-15 10:42:21 -05:00 |
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74fea8ae08
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must initialize copymode in base class
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2024-11-15 06:24:29 -05:00 |
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0f9f80ad45
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update for fix colvars/kk
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2024-11-14 15:32:07 -05:00 |
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e3e502f095
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add note that pair_coeff settings used for fix adapt must be set explicitly
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2024-11-14 15:26:46 -05:00 |
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9c290a0fac
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Minor edits to workflow doc
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2024-11-14 08:22:13 -05:00 |
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c06cab2696
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extra space
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2024-11-14 08:22:13 -05:00 |
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d8bd1ae3b8
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adding hyperlink
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2024-11-14 08:22:13 -05:00 |
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a06275d18e
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Pesky backticks
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2024-11-14 08:22:13 -05:00 |
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4dbb5ade76
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avoid crashes with 180 degree angles
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2024-11-14 08:22:07 -05:00 |
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e192c4d583
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Minor edits to workflow doc
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2024-11-13 09:11:22 -07:00 |
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8dfb63206e
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extra space
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2024-11-13 08:56:23 -07:00 |
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0463434ff9
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adding hyperlink
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2024-11-13 08:55:25 -07:00 |
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0f2fd8a882
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Pesky backticks
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2024-11-13 08:51:57 -07:00 |
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5928389c5e
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Merge pull request #4312 from navlalli/qtpie
Add fix qtpie/reaxff
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2024-11-13 07:42:07 -05:00 |
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69526c87d8
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Merge pull request #4362 from ndtrung81/regression-test-update
Improve the Kokkos regression test workflow
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2024-11-12 18:06:48 -05:00 |
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92f2a743ef
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Merge pull request #4375 from akohlmey/collected-small-changes
Collected small changes and updates
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2024-11-12 17:55:25 -05:00 |
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3aef5ed12f
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Merge pull request #4374 from ndtrung81/gpu-threebody-neigh-no
Fixed bug in the GPU package when three-body pair styles are used with pair hybrid
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2024-11-12 17:31:11 -05:00 |
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1b65fb5a1a
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avoid memory leak
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2024-11-12 15:05:57 -05:00 |
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cfadf10021
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Merge pull request #4296 from alphataubio/alphataubio-kokkos-fixes
Add KOKKOS versions of fixes
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2024-11-12 15:00:52 -05:00 |
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2d2bc029a4
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Merge branch 'develop' into qtpie
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2024-11-12 11:37:40 -08:00 |
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5673375d21
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Add more related commands to docs
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2024-11-12 12:32:37 -07:00 |
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fc805f470c
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Small change to simplify code
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2024-11-12 08:42:38 -08:00 |
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7fdfa3d3dd
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Merge branch 'alphataubio-kokkos-fixes' of github.com:alphataubio/lammps-alphataubio into alphataubio-kokkos-fixes
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2024-11-12 08:10:00 -08:00 |
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cb5bad7ece
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Dropping obsolete keyword
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2024-11-11 21:22:48 -07:00 |
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ecfda6042d
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correct error message
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2024-11-11 18:52:56 -05:00 |
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33128323d8
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Adding shift example to rheo doc, clarifying speed of sound exception
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2024-11-11 16:31:09 -07:00 |
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9e0047ff06
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Documenting new multi-type shifting options
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2024-11-11 15:50:01 -07:00 |
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8521ff0587
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Simplifying logic for shifting two types
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2024-11-11 15:20:54 -07:00 |
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8809ed067f
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oops
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2024-11-11 15:11:02 -05:00 |
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1b2781db9b
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add syncs
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2024-11-11 14:57:45 -05:00 |
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0e90de7d95
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Updaing rheo citeme
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2024-11-11 11:52:21 -07:00 |
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15767903b2
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testing new argument description for fix rheo
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2024-11-11 11:51:59 -07:00 |
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59af94b8e3
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Updating rheo citation information
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2024-11-11 11:42:50 -07:00 |
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