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cd0b921ed2
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Merge pull request #3203 from stanmoore1/acks2_bug
Fix issues in ReaxFF QEq and ACKS2
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2022-04-05 16:29:30 -04:00 |
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65be564cd6
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Review akohlmey
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2022-04-05 15:35:04 +00:00 |
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22392d226a
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silence compiler warnings
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2022-04-04 21:11:09 -04:00 |
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a5139d7100
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make sure "NN" is initialized before it is used
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2022-04-04 21:03:15 -04:00 |
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288c154290
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Merge pull request #3186 from Ruyk/kokkos-sycl-cmake
Add kokkos-sycl.cmake preset
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2022-04-04 16:12:24 -04:00 |
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c274146358
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whitespace
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2022-04-04 15:40:19 -04:00 |
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3eb7194619
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Merge branch 'develop' into acks2_bug
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2022-04-04 15:39:44 -04:00 |
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3e01bc48d4
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Need s ghosts
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2022-04-04 13:05:10 -06:00 |
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134c77a5c6
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reference kokkos-sycl.cmake in the docs
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2022-04-04 14:47:53 -04:00 |
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fd80b1bd9b
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Merge pull request #3201 from samueljmcameron/bugfix_dumpvtk
Bug fix in vtk dump.
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2022-04-04 14:40:56 -04:00 |
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776dc34411
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Add missing vars
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2022-04-04 12:28:03 -06:00 |
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f42635a40d
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Should be nall not nghost
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2022-04-04 12:08:38 -06:00 |
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4fadf4c830
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more debugging on plugin mode
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2022-04-04 10:30:12 -06:00 |
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b4fc86e467
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Fix issues in ReaxFF QEq and ACKS2
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2022-04-04 10:24:54 -06:00 |
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02f972292c
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spelling
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2022-04-04 12:16:28 -04:00 |
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5d4ec45534
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Merge branch 'develop' into custom-thermo-headers
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2022-04-04 12:08:23 -04:00 |
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d89ff310c1
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Merge pull request #3202 from lammps/fix-deform-doc-page-edit
Fix deform doc page edit
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2022-04-04 12:07:10 -04:00 |
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a0b15c2d04
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Merge pull request #3199 from lammps/misc
Misc changes
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2022-04-04 11:51:59 -04:00 |
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63a841e300
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doc page edit
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2022-04-04 08:59:40 -06:00 |
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3ed011dcfb
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whitespace
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2022-04-03 10:55:56 -04:00 |
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028beb8da4
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Merge branch 'develop' into misc
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2022-04-03 10:55:24 -04:00 |
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db00b49a50
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Merge pull request #3195 from weinbe2/feature/kk-reax-ang-tors-optim
kk/reax: Preprocessing optimizations to ComputeAngular,Torsion; Modularity/Memory improvements in BuildLists
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2022-04-03 09:52:08 -04:00 |
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e5a01026a7
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add unit tests for fix move
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2022-04-03 03:19:47 -04:00 |
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c9d0889f25
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add "transrot" style to fix move that allows to do translation and rotation at the same time
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2022-04-02 18:34:17 -04:00 |
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584b166823
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enable and apply clang-format
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2022-04-02 17:20:34 -04:00 |
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93c67a3c07
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make compute msd (and msd/nongauss) error out immediately when used with a dynamic group
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2022-04-02 17:13:30 -04:00 |
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8e838c1424
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Bug fix in vtk dump.
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2022-04-02 12:55:51 +01:00 |
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49abd0d269
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update docs
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2022-04-01 15:17:10 -04:00 |
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fb9316701b
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port colname changes to MPIIO package
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2022-04-01 14:57:41 -04:00 |
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dab640220c
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Fix name to match code
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2022-04-01 12:48:58 -06:00 |
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ea9e3c0860
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Update fix ACKS2 docs
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2022-04-01 12:45:38 -06:00 |
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2f895d63a6
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Add missing variable assignment
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2022-04-01 12:32:24 -06:00 |
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fb76cb9a5c
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updated virtual
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2022-04-01 17:54:12 +02:00 |
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294dcc5f93
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more debugging for plugin mode
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2022-04-01 09:27:48 -06:00 |
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68f27bb4cd
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addressing comments from Evan's review
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2022-04-01 17:02:57 +02:00 |
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ce67cb0ca1
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first stab at implementing dump_modify colname
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2022-04-01 07:41:13 -04:00 |
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9c0934e82c
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Have ext-tstat working
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2022-04-01 10:37:53 +02:00 |
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c470c204d4
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remved unused var
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2022-04-01 10:35:05 +02:00 |
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4042a52db1
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rename header keyword to colname
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2022-03-31 21:58:35 -04:00 |
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4437f16e08
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remove references to non-existing folders
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2022-03-31 17:49:24 -04:00 |
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335b78b4f2
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Add contributing author to list
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2022-03-31 15:27:05 -06:00 |
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e3611c5d73
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add support for custom keywords with thermo output
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2022-03-31 17:26:46 -04:00 |
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19a6eecfbb
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more debugging for plugin engine mode
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2022-03-31 14:41:38 -06:00 |
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4dc4d74056
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Add back in accidentally deleted call
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2022-03-31 13:10:22 -06:00 |
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ad4701f4f7
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Small tweaks
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2022-03-31 12:52:36 -06:00 |
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72874376f0
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Remove #ifdef
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2022-03-31 12:27:43 -06:00 |
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79fcf18013
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Remove #ifdef
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2022-03-31 12:25:58 -06:00 |
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229f0af537
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enable LAMMPS as driver to use plugin engine
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2022-03-31 12:09:05 -06:00 |
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df05bbb72b
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moved dpd_tstat to kokkos
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2022-03-31 17:20:56 +02:00 |
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28976b8c92
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recover compilation on windows with old MPICH version
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2022-03-31 08:44:43 -04:00 |
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