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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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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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ecfda6042d
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correct error message
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2024-11-11 18:52:56 -05:00 |
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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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a1a2a54f72
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update linalg for ML-QUIP
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2024-11-09 04:14:11 -05:00 |
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324e795237
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do not free a NULL communicator
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2024-11-08 20:59:41 -05:00 |
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fb758d951f
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synchronize neb/spin with bugfixes for neb
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2024-11-08 20:59:24 -05:00 |
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a8eb5fab14
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Merge branch 'alphataubio-kokkos-fixes' of github.com:alphataubio/lammps-alphataubio into alphataubio-kokkos-fixes
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2024-11-08 15:04:50 -08:00 |
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ab9a870065
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Merge branch 'develop' into alphataubio-kokkos-fixes
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2024-11-08 18:03:28 -05:00 |
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aeca973f84
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Merge branch 'alphataubio-kokkos-fixes' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-kokkos-fixes
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2024-11-08 18:01:54 -05:00 |
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b830f7806e
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Update fix_colvars_kokkos.cpp
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2024-11-08 18:01:50 -05:00 |
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f84b9f350e
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Merge branch 'develop' of https://github.com/lammps/lammps into alphataubio-kokkos-fixes
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2024-11-08 14:53:37 -08:00 |
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339c9654de
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Update GNU Make for new file
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2024-11-08 14:42:59 -08:00 |
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0ad6babead
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Fix another (already existing) bug when a proc has no atoms
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2024-11-08 08:42:47 -08:00 |
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a445545ffb
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Merge pull request #4371 from evoyiatzis/patch-2
fix typo in compute_temp_partial.rst
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2024-11-08 09:30:26 -07:00 |
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8f9e14c14f
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Merge branch 'develop' into gpu-threebody-neigh-no
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2024-11-08 09:22:46 -06:00 |
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9d80d963ed
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Merge pull request #4370 from jtclemm/small-patches
Fixing potential segfaults in granular/nstencil classes and other minor clean ups
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2024-11-08 06:05:49 -05:00 |
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e84c45c6e7
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Fix whitespace
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2024-11-08 10:38:49 +00:00 |
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