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7c4b1bdc4a
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update include files according to include-what-you-use testing
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2024-07-29 01:18:08 -04:00 |
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4d8e03e2ae
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document recenter option
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2024-07-29 00:16:31 -04:00 |
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15c2c59d0c
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add button to recenter the image on the currently selected group's COM
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2024-07-29 00:06:53 -04:00 |
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aa3c287999
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add wrapper to extract value of equal style and compatible variables
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2024-07-29 00:05:53 -04:00 |
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7d69535d78
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step LAMMPS-GUI version number to 1.6.5
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2024-07-29 00:04:54 -04:00 |
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84edc5ac81
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correct documentation
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2024-07-29 00:04:31 -04:00 |
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08d47d389d
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remove include obsoleted in Qt6
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2024-07-28 22:16:44 -04:00 |
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4a2901bd5e
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temporarily remove non-compiling KOKKOS sources
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2024-07-28 20:46:44 -04:00 |
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4f46b07d35
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make more similar to pair style sw/kk
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2024-07-28 16:22:46 -04:00 |
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b9b62822ee
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add missing "override" property
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2024-07-28 16:00:57 -04:00 |
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b42ccf3a0f
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don't check for omp.h if the compiler identifies as Clang since the CMake check seems broken
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2024-07-28 12:42:05 -04:00 |
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26aba2c314
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silence compiler warnings
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2024-07-28 11:49:27 -04:00 |
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5501f608f5
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fix out of bound memory access bug detected by hipcc
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2024-07-28 11:25:15 -04:00 |
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ffdf499cb1
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fix typo
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2024-07-28 11:24:46 -04:00 |
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3654f822f3
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-07-28 03:31:08 -04:00 |
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122e9176e7
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Merge pull request #4240 from akohlmey/more-typelabel-support
Add some more typelabel support
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2024-07-28 03:30:36 -04:00 |
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45795acdbf
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import bugfix for dihedral style charmmfsw from PR #4190. Test passes.
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2024-07-28 03:28:59 -04:00 |
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517fadd167
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skip kokkos_omp tests for now since they are failing
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2024-07-27 21:11:21 -04:00 |
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83297a1071
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extend force style testers for bonded interactions to check KOKKOS/OpenMP
selectively imported from PR #4190 by @alphataubio
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2024-07-27 21:06:52 -04:00 |
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a5d0efcd5b
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make test environment consistent across all force tests
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2024-07-27 20:42:42 -04:00 |
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a3775f785a
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add some installation info
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2024-07-27 08:55:02 -04:00 |
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6eb6d972e9
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more doc tweaks
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2024-07-27 04:38:20 -04:00 |
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8b0aaa814e
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small tweak to refer to LAMMPS-GUI more consistently
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2024-07-27 00:19:21 -04:00 |
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06563b8255
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-07-26 22:48:26 -04:00 |
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7396426963
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Merge pull request #4183 from alphataubio/spica-kk
Add Kokkos version of spica pair and angle styles
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2024-07-26 22:45:47 -04:00 |
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08fdad12e8
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fix typo and rewrap
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2024-07-26 19:47:10 -04:00 |
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2a99b9957d
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simplify and shorten charmmfsw example. add reference logs.
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2024-07-26 19:34:23 -04:00 |
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e7d338573f
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Merge branch 'develop' into spica-kk
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2024-07-26 19:10:46 -04:00 |
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cabde6549e
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add backward compatibility with inputs created before the rename of SDK to SPICA
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2024-07-26 19:08:59 -04:00 |
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ca25071353
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include generic accelerated style blurb
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2024-07-26 18:33:07 -04:00 |
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06767886de
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Merge branch 'develop' into collected-small-fixes
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2024-07-26 18:32:49 -04:00 |
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1014cd1e0e
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Merge pull request #4211 from megmcca/kk_hybrid_topo_a-d-i
Port hybrid angle, dihedral, improper topology styles to Kokkos
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2024-07-26 18:31:19 -04:00 |
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343d600410
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make docs consistent with rest of manual and rephrase fix shake changes
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2024-07-26 17:23:46 -04:00 |
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e28de32a77
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update docs, kk accel style
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2024-07-26 13:06:17 -06:00 |
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e317c18e1e
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whitespace
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2024-07-26 12:57:22 -06:00 |
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ce42418efc
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Merge branch 'lammps:develop' into kk_hybrid_topo_a-d-i
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2024-07-26 12:56:27 -06:00 |
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a2f461c688
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fix cut-n-paste doc issue
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2024-07-26 10:35:07 -04:00 |
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c0c69af709
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update LAMMPS-GUI howto docs
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2024-07-26 10:19:15 -04:00 |
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7bae7ea2f7
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add export to YAML to chart viewer
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2024-07-26 10:04:39 -04:00 |
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c8818a16c5
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Add menu entries to open LAMMPS tutorial website
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2024-07-25 22:14:06 -04:00 |
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df4ae41283
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update docs for added typelabel support
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2024-07-25 21:25:14 -04:00 |
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c343287f2c
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add conditional typelabel support
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2024-07-25 21:15:16 -04:00 |
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1a034af7d5
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fix logic bug
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2024-07-25 21:14:38 -04:00 |
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26503c948a
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improve detection of triclinic box trajectory files
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2024-07-25 16:59:41 -04:00 |
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ff27bb8865
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add missing space
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2024-07-25 16:59:13 -04:00 |
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590c7dcf8f
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Merge branch 'lammps:develop' into spica-kk
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2024-07-25 13:54:44 -04:00 |
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13fabe445e
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add check to detect whether there are overlaps between type labels and fix shake keywords
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2024-07-25 09:07:23 -04:00 |
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a278a6f951
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restore original fix shake code
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2024-07-25 09:02:47 -04:00 |
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870306dd04
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use preferred comparison method
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2024-07-25 08:49:03 -04:00 |
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e844ce3ddf
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re-align ReaxFF OpenMP version of ValidateLists with serial version
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2024-07-25 08:48:43 -04:00 |
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