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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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4f3a9f9b63
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Merge branch 'develop' into neigh-request-refactor
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2022-03-18 19:23:51 -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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815718f33a
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follow conventions
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2022-03-18 06:06:48 -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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b1119d81a9
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Minor tweaks
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2022-03-11 21:25:44 -07:00 |
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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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b9fd86e7ca
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switchinnerflag working for single-element two types SNAP potential
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2022-03-11 17:23:38 -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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877b764a36
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More
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2022-03-11 14:38:51 -07:00 |
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8323c4fe45
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More progress
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2022-03-11 14:14:45 -07:00 |
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3f9cc03fc0
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Minor tweaks
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2022-03-11 11:39:06 -07:00 |
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9e78818637
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Minor tweaks
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2022-03-11 11:26:06 -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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adef6bd10c
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Added first draft of inner switching functions
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2022-03-10 13:58:14 -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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9a1c994a8e
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Merge branch 'develop' into rename_comm_forw_rev
# Conflicts:
# src/KOKKOS/comm_kokkos.cpp
# src/KOKKOS/fix_qeq_reaxff_kokkos.cpp
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2022-02-22 16:45:06 -05:00 |
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de4a9f268e
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rename reverse communication calls
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2022-02-21 21:18:28 -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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06beb28d7d
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Apply override to Pair classes
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2022-01-21 16:13:49 -05:00 |
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f83271aa40
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Apply override to Compute classes
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2022-01-21 13:23:36 -05:00 |
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7f2b505df3
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apply utils overloads
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2021-12-30 11:14:48 -05:00 |
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85433e8bd1
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use true/false instead of 1/0 detected and changed by clang-tidy
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2021-10-20 12:41:02 -04:00 |
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2b27af1572
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fix a few more MSVC issues and reduce warnings
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2021-10-07 14:37:37 -04:00 |
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bca99f684f
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update list and order of include files from include-what-you-use analysis
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2021-09-18 14:16:48 -04:00 |
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9658d1d983
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Bump up the default chunksize in SNAP and update the docs
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2021-08-27 12:34:19 -04:00 |
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27cabbf734
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Add missing variable
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2021-08-27 10:38:47 -04:00 |
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1970ede534
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Add user-settable threshold for extra parallelism
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2021-08-27 10:22:10 -04:00 |
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9a19a814e4
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apply clang-format to packages
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2021-08-23 21:06:33 -04:00 |
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71f82e81d7
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Merge branch 'snap-scale' into fm
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2021-07-06 17:23:24 +02:00 |
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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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