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0ce25755cd
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second round of include-what-you-use updates
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2024-02-28 15:37:13 -05:00 |
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6e2df52c8f
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remove dead code and align better with LAMMPS programming style
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2024-01-17 16:09:16 -05:00 |
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dedbd8f6db
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improvements from clang-tidy
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2023-12-21 14:25:31 -05:00 |
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9c01d64804
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avoid accessing uninitialized data
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2023-12-13 22:39:14 -05:00 |
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a38fade483
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whitespace fixes
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2023-11-29 01:35:49 -05:00 |
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ab31a532e2
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Possibility to compute bispectrum on a fixed target number of neighbors using compute_sna_atom for crystal structure classification purpose. Add of a compute_slcsa_atom compute style that takes the newly computed bispectrum as an input and performs dimension reduction + logistic regression classification. Documentation has been modified/added and code cleaned.
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2023-11-24 19:09:30 +01:00 |
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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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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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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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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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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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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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