|
|
ce646a3859
|
Working derivative extraction.
|
2022-06-06 15:26:52 -06:00 |
|
|
|
5318ce9b74
|
compute snapneigh gets atom and neighbor indices
|
2022-05-28 20:08:58 -06:00 |
|
|
|
d4f1b702a2
|
Working derivative extraction.
|
2022-05-28 10:31:45 -06:00 |
|
|
|
43048811dd
|
Build dbidrj array.
|
2022-05-24 15:33:40 -06:00 |
|
|
|
4de9ab85ce
|
Completed inner cutoff, KOKKOS still in progress
|
2022-04-21 17:30:12 -06:00 |
|
|
|
88ac22cd62
|
silence compiler warnings. avoid uninitialized access.
|
2022-03-18 20:02:49 -04:00 |
|
|
|
a96aef73d1
|
Merge remote-tracking branch 'github/develop' into neigh-request-refactor
|
2022-03-18 18:28:35 -04:00 |
|
|
|
1d1dea56d8
|
whitespace and programming style fixes
|
2022-03-14 16:52:58 -04:00 |
|
|
|
51034c00c0
|
Completed documentation
|
2022-03-11 20:40:18 -07:00 |
|
|
|
f691805062
|
More
|
2022-03-11 16:41:22 -07:00 |
|
|
|
5216a543ae
|
More
|
2022-03-11 15:43:48 -07:00 |
|
|
|
4d13282120
|
More
|
2022-03-11 15:07:18 -07:00 |
|
|
|
11d3b13e31
|
Added a lot of boilerplate for inner data, not working yet
|
2022-03-10 18:40:59 -07:00 |
|
|
|
e8547af049
|
update neighbor list requests and compute style lookups in machine learning packages
|
2022-03-09 06:49:07 -05:00 |
|
|
|
c725550fff
|
Added in explicit reference column behaviour for bik rows
|
2022-02-21 10:08:58 -08:00 |
|
|
|
36edecd1e7
|
Added in ability to keep bispectrum descriptors per atom instead of summed. (Useful for non linear models)
|
2022-02-19 00:20:43 -08:00 |
|
|
|
e482502691
|
rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues
|
2021-06-29 11:06:59 -04:00 |
|
