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5e15eb6949
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add lammps_expand() method and make available in python
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2024-09-20 00:17:06 -04:00 |
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11838801d6
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add extract() function to angle style cosine/squared
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2024-09-19 07:21:15 -04:00 |
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b1eefe71c7
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add extract() method to bond style harmonic/shift/cut
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2024-09-19 04:53:04 -04:00 |
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bf469b347e
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add missing override
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2024-09-18 20:51:12 -04:00 |
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ce13d22656
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enable and apply clang-format, modernize access to list of fixes
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2024-09-18 11:33:03 -04:00 |
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6503f297d4
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support angle style hybrid with fix adapt
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2024-09-16 21:21:20 -04:00 |
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5d40a9640d
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add support for bond style hybrid to fix adapt
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2024-09-16 20:49:44 -04:00 |
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11365e7b2e
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add extract method to bond style harmonic/shift
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2024-09-16 20:48:41 -04:00 |
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804aa4ee85
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improve error message
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2024-09-16 20:38:50 -04:00 |
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1587473ab5
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fix comparison for missing arguments when using wildcards
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2024-09-14 05:11:51 -04:00 |
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bdca275f10
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correct indexing when filling lmp_firstneigh array
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2024-09-14 02:25:03 -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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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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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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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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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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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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12abaf83cc
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Changes from @sjplimp
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2024-09-10 16:25:06 -06:00 |
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f875b1e110
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Tweak error message to use correct style
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2024-09-09 17:51:19 -06:00 |
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f7553779ff
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Merge branch 'develop' of github.com:lammps/lammps into kk_reaxff_overflow
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2024-09-09 15:55:02 -06:00 |
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2be54aa454
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Cleaned up the spurious calculations in Cdbo, Cdbopi, Cdbopi2 and removed the overallocations
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2024-09-09 12:56:59 -07:00 |
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8b9e2544f0
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Verified that some unused data gets written to extra space in Cdbo, Cdbopi, Cdbopi2 via moving them to 3-d Views
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2024-09-09 12:56:57 -07:00 |
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fced73ffd7
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Converted d_bo_list and d_hb_list to 2-d Views, removed integer overflow checks
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2024-09-09 12:18:10 -07:00 |
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8e56f37d3d
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Removed the variables bo_first_i, hb_first_i from build_bo/hb_list, replacing them with the strided offset calculation
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2024-09-09 12:14:44 -07:00 |
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c05390209e
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Removed d_bo_first, d_hb_first, replacing it with the strided offsets to the bonds for atom i
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2024-09-09 12:10:13 -07:00 |
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b09e88a179
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Merge pull request #4314 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-09-06 16:24:31 -04:00 |
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8fcdb5c271
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silence compiler warnings
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2024-09-06 14:58:42 -04:00 |
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78342e5b6f
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fix typo
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2024-09-06 12:28:46 -04:00 |
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842896040d
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Merge branch 'develop' into aurora_updates, resolve merge conflicts
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2024-09-06 11:20:29 -04:00 |
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3e2f929f31
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must call Error::all() from all MPI ranks.
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2024-09-05 23:22:04 -04:00 |
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03631aab00
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whitespace and spelling fixes
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2024-09-05 21:46:32 -04:00 |
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95cb7d7dd8
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Merge branch 'develop' into quick-regression
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2024-09-05 17:23:52 -04:00 |
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5881a60f50
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Revert change to fix shake that is no longer needed
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2024-09-05 14:42:51 -06:00 |
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274f86b142
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Merge branch 'develop' into python-lint
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2024-09-05 04:03:06 -04:00 |
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37e6f3ef21
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kspace: add NVPL FFT support
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2024-09-04 12:00:31 -06:00 |
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9e8a1f4734
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Remove comment
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2024-09-04 11:15:59 -06:00 |
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26af8878c9
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More general fix
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2024-09-04 11:13:35 -06:00 |
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7a1dd6e82e
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Merge branch 'develop' of github.com:lammps/lammps into aurora_updates
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2024-09-04 11:08:12 -06:00 |
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4aefb894bb
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remove comments
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2024-09-03 15:56:16 -05:00 |
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2f7a7d1edb
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forgot shake header
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2024-09-03 20:07:53 +00:00 |
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731847b4dc
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report proper style name in error messages
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2024-09-02 21:21:14 -04:00 |
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7c80b00f23
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small corrections in the DIFFRACTION package, mostly cosmetic
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2024-09-02 06:26:27 -04:00 |
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f39e795bca
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revert changes to create_box
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2024-08-31 23:19:16 -04:00 |
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591d20b00d
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Merge branch 'develop' into quick-regression
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2024-08-31 23:16:27 -04:00 |
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56ae7e465e
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Merge branch 'develop' of https://github.com/lammps/lammps into aurora_updates
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2024-08-31 11:33:51 -05:00 |
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7492ab7541
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sync forces on step 0
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2024-08-31 11:18:43 -05:00 |
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7d176cb66e
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fix logic bug
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2024-08-31 07:04:53 -04:00 |
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70a62d5ebf
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make certain that the mass and mass_setflag arrays are fully initialized (to zero)
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2024-08-31 06:20:44 -04:00 |
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