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5075c7cfa1
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Update CMake
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2024-09-13 12:16:58 -06:00 |
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487f7ade68
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Update Kokkos library in LAMMPS to v4.4.1
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2024-09-13 12:14:49 -06:00 |
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3079d51eaf
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enforce that Pair::map is always initialized
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2024-09-13 05:34:40 -04:00 |
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97627bd77a
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fix indexing error
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2024-09-13 05:34:15 -04:00 |
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92bd9fc161
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fix linking a URL and fix spelling
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2024-09-13 02:20:26 -04:00 |
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1adaab80aa
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make certain values for LAMMPS variables are initialized
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2024-09-13 00:11:13 -04:00 |
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2995cb76ae
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Merge pull request #4324 from rbberger/cmake_optional_docenv
Make CMake Doc build docenv optional
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2024-09-12 17:57:45 -04:00 |
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9339da075b
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Merge pull request #4299 from evoyiatzis/patch-3
Allow the definition of point in region plane using variables
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2024-09-12 17:52:30 -04:00 |
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36d73e8976
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Merge branch 'kk_update_4.4.0' of https://github.com/stanmoore1/lammps into kk_update_4.4.0
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2024-09-12 17:34:28 -04:00 |
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5699e3c8cf
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add overridable settings
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2024-09-12 17:34:12 -04:00 |
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72024e90c9
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Only check dynamic rank
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2024-09-12 14:18:31 -06:00 |
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7b19228299
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Make realloc_kokkos function safer, suggested in discussion with @weinbe2
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2024-09-12 11:30:11 -06:00 |
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0abcec1b22
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Merge branch 'kk_update_4.4.0' of github.com:stanmoore1/lammps into kk_update_4.4.0
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2024-09-12 10:50:45 -06:00 |
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dc15e4ae81
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Enforce options in CMake
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2024-09-12 10:50:19 -06:00 |
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18f1d32f8e
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Apply suggestions from code review
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
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2024-09-12 09:00:55 -06:00 |
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58272bca00
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move and update ctip example
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2024-09-12 00:17:21 -04:00 |
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5a12c762f3
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Merge branch 'develop' into ctip
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2024-09-11 23:36:16 -04:00 |
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0ebd4f5ddb
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Make CMake Doc build docenv optional
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2024-09-11 21:33:07 -06:00 |
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9525dae7b9
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Merge branch 'develop' into kk_update_4.4.0
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2024-09-11 13:35:32 -04:00 |
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fcbc37d5a4
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Merge pull request #4321 from akohlmey/collected-small-fixes
Collected small changes and fixes
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2024-09-11 13:07:02 -04:00 |
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64db592a84
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Update Kokkos version in CMake
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2024-09-11 09:45:21 -06:00 |
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cfcd7ddfbc
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Add KOKKOS_ENABLE_ATOMICS_BYPASS
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2024-09-11 09:31:54 -06:00 |
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a44955dd2e
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Update Kokkos library in LAMMPS to v4.4.0
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2024-09-11 09:20:36 -06:00 |
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e8184e63a5
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create dummy output files to prevent test job failures
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2024-09-11 09:15:05 -04:00 |
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c3a62833c7
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update
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2024-09-11 06:54:06 -04:00 |
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9f2bc30ba6
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rename source files to be consistent with naming conventions
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2024-09-11 06:46:51 -04:00 |
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6b2a47d9c6
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fix typo
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2024-09-11 06:34:15 -04:00 |
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4b7045d9ba
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-09-11 00:31:46 -04:00 |
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16b19c71c1
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Merge pull request #4207 from stanmoore1/kk_reaxff_overflow
Fix integer overflow for large QEq systems with KOKKOS package
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2024-09-11 00:31:01 -04:00 |
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0f4aedaf39
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Merge pull request #4318 from weinbe2/bugfix/reaxff-bond-int-overflow
Fixes to ReaxFF/Kokkos integer overflow issues for bond tables + cleanup of unused compute
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2024-09-11 00:30:25 -04:00 |
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3308915a7b
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2024-09-11 00:11:43 -04:00 |
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fde43d5079
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Merge pull request #4143 from hagertnl/hagerty_issue4140_kokkos_collective
Implement kspace_modify collective yes in KOKKOS package
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2024-09-11 00:07:10 -04:00 |
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b74ef238c9
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Merge branch 'develop' into collected-small-fixes
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2024-09-10 23:32:37 -04:00 |
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4a11b96635
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update with upstream
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2024-09-10 23:31:37 -04:00 |
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94e3351e4f
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Merge pull request #4308 from lammps/quick-regression
Add a quick and full regression test as GitHub Actions
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2024-09-10 23:28:49 -04:00 |
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d76e10d2ca
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remove some more VLAs
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2024-09-10 22:12:22 -04:00 |
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ac5d2d560d
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remove redundant code
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2024-09-10 21:49:21 -04:00 |
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88ceae303f
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documentation integration and version tags
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2024-09-10 21:41:20 -04:00 |
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55fc12a5d1
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add force style test
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2024-09-10 21:31:27 -04:00 |
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89f314fec2
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Pair::single() is not supported
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2024-09-10 21:31:14 -04:00 |
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6b2dc5d3e8
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make consistent
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2024-09-10 21:23:20 -04:00 |
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0ac23fddd3
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avoid variable length arrays
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2024-09-10 21:22:56 -04:00 |
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a15c51a8c4
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make reading of QEq parameters compatible with all QEq styles
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2024-09-10 21:16:12 -04:00 |
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2b1bef39e4
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bring back changes from develop that were wiped out
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2024-09-10 21:15:37 -04:00 |
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6488fd2a48
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reorganize example, potentials, logfiles
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2024-09-10 21:14:52 -04:00 |
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2b03a1ce17
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move VLA arrays to header and initialize them only once
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2024-09-10 20:31:58 -04:00 |
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ddaba8a2c4
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must not free memory that was obtained by extract()
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2024-09-10 20:31:17 -04:00 |
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1de74b46cd
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modernize
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2024-09-10 20:30:49 -04:00 |
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12abaf83cc
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Changes from @sjplimp
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2024-09-10 16:25:06 -06:00 |
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b39386afe5
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count all the runs with error and failed num checks as failed
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2024-09-10 17:00:57 -05:00 |
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