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c6b4c418e7
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Merge pull request #3161 from athomps/gcmc-relax-mol-mpi-error
Relaxed the error check on molecule moves in parallel. Molecule excha…
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2022-03-07 20:24:36 -05:00 |
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02f6b4c6e8
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whitespace
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2022-03-07 19:36:07 -05:00 |
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87613bb106
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rename doc file to be more generic and match the examples folder
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2022-03-07 15:34:00 -05:00 |
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07059c1362
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Merge branch 'develop' into collected-small-changes
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2022-03-07 15:29:47 -05:00 |
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b0dae52e2d
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Merge pull request #3165 from olavgal/compute_pressure_cartesian_and_spherical
Computes for local pressure tensor in Cartesian and spherical coordinates
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2022-03-07 15:05:51 -05:00 |
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6edfb49527
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update .gitignore for recent additions
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2022-03-07 14:37:01 -05:00 |
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bfb9638e6c
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correct issue introduced by global pattern replacement
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2022-03-07 14:19:29 -05:00 |
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5206d81742
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make class name consistent with file name and add backward compatibility
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2022-03-07 14:09:43 -05:00 |
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1f3a3bb80b
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missing updates
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2022-03-07 13:51:16 -05:00 |
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bbcffd4b5a
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Merge pull request #3163 from akohlmey/test-compute
Add unit tests for computes
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2022-03-07 13:49:07 -05:00 |
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8d5a59c0fa
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Switched all command and class names from pressure to stress
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2022-03-07 11:27:37 -07:00 |
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6c4bc8258c
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Merge pull request #3162 from phankl/mesocnt_memory
Optimized memory usage for pair style mesocnt
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2022-03-07 12:03:58 -05:00 |
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c2b0347b30
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Added notes on similarity between these computes
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2022-03-07 09:09:29 -07:00 |
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8f10953e92
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Small comma error in citation
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2022-03-07 10:27:23 +01:00 |
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c8b7fc2144
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Added cross-reference to compute pressure/cartesian
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2022-03-06 20:19:38 -07:00 |
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6da4db4d7e
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Merge branch 'compute_pressure_cartesian_and_spherical' of github.com:olavgal/lammps into compute_pressure_cartesian_and_spherical
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2022-03-06 20:11:20 -07:00 |
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e857b923bc
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Added representative output to log files
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2022-03-06 20:11:10 -07:00 |
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793db836d9
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update .gitignore
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2022-03-06 19:55:11 -05:00 |
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a2bf40df0a
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correct mini-ToC links and add missing entry
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2022-03-06 11:45:26 -05:00 |
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aaa51d6fc6
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optimizations and avoiding floating point exceptions
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2022-03-06 11:04:51 -05:00 |
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2f5f36cff8
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move examples to a more appropriate folder. add logfiles
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2022-03-06 11:03:57 -05:00 |
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44e3874541
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Changed citations
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2022-03-06 12:50:25 +01:00 |
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fac3ce4507
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example files for pressure/cartesian/cylinder/spherical
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2022-03-06 12:43:37 +01:00 |
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005f76a9e6
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clang-format
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2022-03-06 05:24:29 -05:00 |
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72cbffee7d
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fix bug looking up neighbor lists
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2022-03-06 05:24:15 -05:00 |
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4781a4c8c6
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style update
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2022-03-06 04:49:08 -05:00 |
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440e01d243
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no longer needed. done by Neighbor class directly.
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2022-03-06 04:48:54 -05:00 |
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e9bcde4b58
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more openmp neighbor list function to Neighbor class
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2022-03-06 04:48:37 -05:00 |
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cc618264a0
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allow only one accelerator type enabled for neighbor lists
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2022-03-06 04:47:22 -05:00 |
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3f80894857
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Merge branch 'develop' into neigh-request-refactor
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2022-03-06 04:23:52 -05:00 |
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54e667e491
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convert more styles to use new neighbor list request API, apply clang-format
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2022-03-05 21:44:45 -05:00 |
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ffb367663d
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add more accessor functions
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2022-03-05 21:08:25 -05:00 |
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f1d695299e
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simplify checking for intel neighbor list requests
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2022-03-05 20:31:56 -05:00 |
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8fe78e5fc4
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enable and apply clang-format
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2022-03-05 20:21:32 -05:00 |
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de4b9a1d20
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use new neighbor list request API
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2022-03-05 20:20:55 -05:00 |
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21fc072396
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enable and apply clang-format
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2022-03-05 20:19:24 -05:00 |
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5dbad2354a
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use new neighbor list request API
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2022-03-05 20:18:40 -05:00 |
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c5c3c335c9
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enable clang-format
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2022-03-05 20:16:10 -05:00 |
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875560b827
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use new neighbor list request API
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2022-03-05 20:15:48 -05:00 |
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095c9ab9d1
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whitespace
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2022-03-05 17:08:49 -05:00 |
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83f08ff8ef
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small update and correct broken link
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2022-03-05 17:07:00 -05:00 |
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8945050423
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cosmetic
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2022-03-05 16:47:31 -05:00 |
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be4f5288d3
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modernize potential file reader in pair style mesocnt
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2022-03-05 16:47:06 -05:00 |
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f329711384
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Merge branch 'develop' into mesocnt_memory
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2022-03-05 15:06:23 -05:00 |
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a9eae51d27
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print name of non-existent compute/fix/variable in error message
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2022-03-05 14:31:24 -05:00 |
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ece25a95ad
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stability improvements: recompute bin width for perfect match, don't test for floating point identity
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2022-03-05 13:46:56 -05:00 |
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15fa6049f2
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update comments
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2022-03-05 12:33:54 -05:00 |
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43ac557a9b
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remove unused headers and dead code. reformat a few small items
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2022-03-05 12:31:36 -05:00 |
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c24e46c547
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don't apply modulus to doubles but integers
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2022-03-05 12:30:40 -05:00 |
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9a98817567
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reformat doc page and address spelling issues
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2022-03-05 11:35:37 -05:00 |
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