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27da716852
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getting out of the insurance business :-)
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2023-01-23 16:45:41 -05:00 |
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2132b1d904
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update developer reference text
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2022-10-24 11:08:26 -04:00 |
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cccf3f6f78
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change email for contacting LAMMPS developers, add to homepage checker
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2022-10-20 20:36:03 -04:00 |
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894b053ef4
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silence compiler warnings
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2022-08-12 17:13:44 -04:00 |
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9f309d56fe
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a few more programming style changes
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2022-07-09 16:06:21 -04:00 |
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b4424e77b1
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More cosmetic changes 2
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2022-07-08 13:32:51 -06:00 |
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e7f11a82ac
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More cosmetic changes
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2022-07-08 13:24:26 -06:00 |
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45a02e5239
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Cosmetic changes
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2022-07-08 13:07:49 -06:00 |
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fcb6058811
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More formatting
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2022-07-07 16:51:11 -06:00 |
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87acd69b71
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More whitespace fixes
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2022-07-07 16:44:57 -06:00 |
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79620c5303
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Whitespace
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2022-07-07 13:53:46 -06:00 |
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9aa819d91e
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Put compute_snap back
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2022-07-07 13:46:01 -06:00 |
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b47e5a8d5b
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Finalized doc page
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2022-07-07 13:36:22 -06:00 |
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0bae7108b5
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Whitespace and format
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2022-07-07 11:09:10 -06:00 |
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9975eecd2a
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Fix merge conflicts
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2022-07-07 09:11:28 -06:00 |
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e98af88242
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Clean up unnecessary code.
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2022-07-01 20:56:11 -06:00 |
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dc1b7ba0a4
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Parallelization and ij pair collapse.
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2022-07-01 15:37:00 -06:00 |
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6a813bba69
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restore bikflag parsing and initialization that was removed in commit 44436c0eb6
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2022-07-01 04:36:49 -04:00 |
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5023103dfb
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Added placeholder get_dgrad_length2()
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2022-06-24 17:42:51 -06:00 |
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2f1d320510
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Cleaned up baseline code, prior to parallelization
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2022-06-24 17:02:12 -06:00 |
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14d472d691
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First 3 columns are reference forces and indices, instead of last 3 columns.
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2022-06-23 16:30:53 -06:00 |
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2396c16026
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Update example and docs.
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2022-06-22 09:32:41 -06:00 |
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f632cff8f2
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remove excess text and re-apply clang-format
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2022-06-19 16:11:37 -04:00 |
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de4558aa07
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Tweaked error messages
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2022-06-19 09:58:01 -06:00 |
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34e7fa92ab
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simplify using fmt
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2022-06-17 19:44:13 -04:00 |
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44436c0eb6
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Cleaned up programming style
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2022-06-17 17:24:34 -06:00 |
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effae2c01a
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Added compute snap descriptor gradient example.
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2022-06-17 12:05:05 -06:00 |
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5060a8b8a5
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Make dB/dR indices start at zero in compute snap array.
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2022-06-14 16:31:31 -06:00 |
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880382e26a
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Compute snap array contains force indices in last columns.
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2022-06-06 17:43:47 -06:00 |
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ce646a3859
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Working derivative extraction.
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2022-06-06 15:26:52 -06:00 |
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5318ce9b74
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compute snapneigh gets atom and neighbor indices
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2022-05-28 20:08:58 -06:00 |
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d4f1b702a2
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Working derivative extraction.
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2022-05-28 10:31:45 -06:00 |
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43048811dd
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Build dbidrj array.
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2022-05-24 15:33:40 -06:00 |
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4de9ab85ce
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Completed inner cutoff, KOKKOS still in progress
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2022-04-21 17:30:12 -06:00 |
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88ac22cd62
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silence compiler warnings. avoid uninitialized access.
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2022-03-18 20:02:49 -04:00 |
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a96aef73d1
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Merge remote-tracking branch 'github/develop' into neigh-request-refactor
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2022-03-18 18:28:35 -04:00 |
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1d1dea56d8
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whitespace and programming style fixes
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2022-03-14 16:52:58 -04:00 |
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51034c00c0
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Completed documentation
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2022-03-11 20:40:18 -07:00 |
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f691805062
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More
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2022-03-11 16:41:22 -07:00 |
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5216a543ae
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More
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2022-03-11 15:43:48 -07:00 |
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4d13282120
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More
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2022-03-11 15:07:18 -07:00 |
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11d3b13e31
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Added a lot of boilerplate for inner data, not working yet
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2022-03-10 18:40:59 -07:00 |
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e8547af049
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update neighbor list requests and compute style lookups in machine learning packages
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2022-03-09 06:49:07 -05:00 |
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c725550fff
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Added in explicit reference column behaviour for bik rows
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2022-02-21 10:08:58 -08:00 |
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36edecd1e7
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Added in ability to keep bispectrum descriptors per atom instead of summed. (Useful for non linear models)
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2022-02-19 00:20:43 -08:00 |
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e482502691
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rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues
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2021-06-29 11:06:59 -04:00 |
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