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077c77f402
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contributions from bonded interactions is broken when running in parallel
see https://matsci.org/t/missing-bond-contributions-from-compute-stress-mop/58455
for details.
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2024-10-23 12:09:35 -04:00 |
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46c365f75c
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Merge branch 'develop' of github.com:lammps/lammps into alphataubio-kokkos-fixes
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2024-10-23 09:32:27 -06:00 |
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d2b1e22b4a
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added counter for timeout tests
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2024-10-22 23:31:22 -05:00 |
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06207fd91e
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modify how execute() returns
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2024-10-22 23:21:37 -05:00 |
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8e81ac8c42
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Merge branch 'develop' into BPM
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2024-10-22 22:21:57 -04:00 |
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bef64fd602
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use consistent fix id and create bond history fix only when required
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2024-10-22 22:21:28 -04:00 |
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53b1ba6131
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rename id_fix to id_fix_prop_bond for consistency, fix bug when deleting/replacing fixes
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2024-10-22 21:56:19 -04:00 |
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e2214fc4d6
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Merge branch 'develop' into regression-test-update
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2024-10-22 21:10:22 -04:00 |
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e214f60d4f
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Merge pull request #4358 from junghans/cmake_voro_rename
cmake: voro target to upstream name
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2024-10-22 21:07:28 -04:00 |
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81f71716ba
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Merge branch 'develop' into BPM
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2024-10-22 20:59:12 -04:00 |
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a5599f2b75
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implement write_data(), delete created internal fix in destructor, formatting
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2024-10-22 20:59:00 -04:00 |
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1ec7ba547d
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Merge branch 'develop' into alphataubio-kokkos-fixes
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2024-10-22 14:47:19 -04:00 |
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22a15c7cf8
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cuda bugfix again
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2024-10-22 14:15:02 -04:00 |
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5bdd616bcd
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cuda bugfix
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2024-10-22 12:42:49 -04:00 |
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83db9b8fe6
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small cleanup and modernization
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2024-10-22 10:25:22 -04:00 |
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ec5dfcd0fb
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remove note that was obsoleted 5 years ago
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2024-10-22 09:50:30 -04:00 |
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1678e2af28
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adjusting howto text to reflect additional BPM/spring options.
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2024-10-21 21:21:15 -06:00 |
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e8c5e58ab9
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Adding clarifying comments
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2024-10-21 16:25:38 -06:00 |
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c8bbfc368a
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Initializing dvol array in bpm/spring
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2024-10-21 16:23:35 -06:00 |
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58ff8d3212
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Suppressing dump output in bpm examples
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2024-10-21 15:18:17 -06:00 |
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4779cc44ef
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documenting bpm anharmonic
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2024-10-21 15:07:24 -06:00 |
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baf1733b9a
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documenting bpm multibody
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2024-10-21 15:07:06 -06:00 |
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722133b60c
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typo
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2024-10-21 15:06:33 -06:00 |
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289845b187
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Adding anharmonic term to bpm/spring pair
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2024-10-21 15:06:21 -06:00 |
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a302bfed5a
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Adding multibody term to bpm/spring
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2024-10-21 15:05:55 -06:00 |
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05ee6bed3d
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Adding dividers for gran CoR model
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2024-10-21 15:02:52 -06:00 |
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5c07882a18
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fix warning(s)
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2024-10-20 18:30:19 -04:00 |
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760d871b7a
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enabled and apply clang-format
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2024-10-19 11:02:53 -04:00 |
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34ab2f862a
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small tweaks
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2024-10-18 22:09:25 -04:00 |
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f128abe002
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improve OPLS description
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2024-10-18 21:51:43 -04:00 |
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2074b0c400
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add check to allow only valid swaps between hybrid sub-styles and document it
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2024-10-18 21:49:55 -04:00 |
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73eb7de7aa
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cmake: voro target to upstream name
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2024-10-18 09:26:23 -06:00 |
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86e18b8a24
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fix copy-n-modify issue
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2024-10-16 10:23:16 -04:00 |
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2ce934fdb9
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added section on OPLS-AA taken from https://matsci.org/t/issues-with-opls-force-field-for-ethylene-glycol-simulation/58296/11
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2024-10-16 10:05:26 -04:00 |
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6c31dbf86f
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add more packages to the build
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2024-10-15 13:38:02 -05:00 |
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8503cac2ce
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update README to explain how to set nprocs in the config file
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2024-10-14 23:44:02 -05:00 |
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6e32470cfa
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distinguish the error tests vs failed tests
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2024-10-14 23:27:06 -05:00 |
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9abfe38120
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Merge branch 'develop' into collected-small-changes
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2024-10-14 22:54:22 -04:00 |
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59bbc5bcc1
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Merge pull request #4356 from evoyiatzis/patch-1
add extract() function to few angle and bond styles
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2024-10-14 19:25:29 -04:00 |
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a354ad8d64
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add pair back to the matrix entries
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2024-10-14 17:20:04 -05:00 |
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c533ca0af1
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handle the cases where num steps do not match with the reference log files
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2024-10-14 16:05:21 -05:00 |
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b9e4c6e1e7
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re-enable matrix tests
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2024-10-14 14:55:26 -05:00 |
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eadb2f2eb1
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fix the workflow file for not turning on quick
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2024-10-14 11:23:08 -05:00 |
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b0f2484441
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fix logic bug with allowing quick_max to run without requiring quick to be True
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2024-10-14 10:45:53 -05:00 |
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3e7642bc8c
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fix artifact names, allow to run quick test with a given input list
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2024-10-14 09:43:08 -05:00 |
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38500c647b
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move cursor to end of log buffer before inserting new text
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2024-10-14 09:41:45 -04:00 |
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db3416c4b3
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Apply corrections from code review by @simongravelle
Co-authored-by: Simon Gravelle <simon.gravelle@live.fr>
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2024-10-14 08:19:53 -04:00 |
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6478cd98e9
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add extract() function to angle_mesocnt.cpp
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2024-10-14 11:30:20 +02:00 |
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1a6544a04c
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add extract() function to angle_mesocnt.h
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2024-10-14 11:29:47 +02:00 |
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74af88bafd
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unit test for extract() in angle-amoeba.yaml
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2024-10-14 09:43:07 +02:00 |
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