bff2e64bbc
Docs and example updates by Aidan Thompson
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I did NOT author this commit, I am only pushing it because for some reason, Github does not permit Aidan to do so
Co-authored-by: Aidan Thompson <athomps@sandia.gov >
2024-12-19 10:06:53 +01:00
16e0a7788a
Now actually added the correct log
2024-12-13 09:51:07 +01:00
f59f084c37
Added logs for examples
2024-12-10 10:39:57 +01:00
2185ffa428
Renamed files to be more consistent with other examples
2024-12-05 16:43:18 +01:00
b146a1d59b
Merge remote-tracking branch 'refs/remotes/origin/develop' into mala
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# Conflicts:
# src/KOKKOS/kokkos_type.h
2024-12-05 15:23:21 +01:00
dc67f25270
Another tweak
2023-10-16 15:17:46 -06:00
8c7493d02a
Fix more broken examples
2023-10-16 15:11:37 -06:00
ad33a018f4
update variable syntax in several example input scripts
2023-08-22 15:52:47 -06:00
63a3c3f30c
Merge branch 'lammps:develop' into mala
2023-07-11 15:43:30 +02:00
da7a348089
simplify and shorten example, use symlinks, recreate logs
2023-05-30 14:24:32 -04:00
0510ce7372
Carbon SNAP potential and example added
2023-05-23 12:29:25 -04:00
e169327162
Merge branch 'lammps:develop' into mala
2023-05-23 10:23:42 +02:00
be94176c03
Re-starting MALA branch in MALA fork
2023-01-12 15:44:04 +01:00
9975eecd2a
Fix merge conflicts
2022-07-07 09:11:28 -06:00
e98af88242
Clean up unnecessary code.
2022-07-01 20:56:11 -06:00
dc1b7ba0a4
Parallelization and ij pair collapse.
2022-07-01 15:37:00 -06:00
2f1d320510
Cleaned up baseline code, prior to parallelization
2022-06-24 17:02:12 -06:00
14d472d691
First 3 columns are reference forces and indices, instead of last 3 columns.
2022-06-23 16:30:53 -06:00
447c836629
Reverted in.snap.compute
2022-06-23 11:56:46 -06:00
7c44eac0a6
Added more to README and obtain MPI settings from lammps Python module
2022-06-23 11:43:14 -06:00
2396c16026
Update example and docs.
2022-06-22 09:32:41 -06:00
effae2c01a
Added compute snap descriptor gradient example.
2022-06-17 12:05:05 -06:00
dac99e462f
update log files
2022-06-17 13:04:25 -04:00
e201d6e77e
Delete files
2022-06-17 12:41:48 -04:00
9ca91bfe80
Created two simple examples of compute sna/grid and sna/grid/local
2022-06-15 18:14:27 -06:00
43048811dd
Build dbidrj array.
2022-05-24 15:33:40 -06:00
78aec491ff
Minor tweaks
2022-04-22 17:32:26 -06:00
6ef7d19fc0
Added a test for bgrid/local
2022-04-08 15:05:17 -06:00
82b7b2f3ea
Simplified access of force errors
2022-01-04 14:02:29 -07:00
499bae77bd
Tweak
2021-12-30 12:02:53 -07:00
0e82877302
Tweak
2021-12-30 11:51:16 -07:00
ad307fb784
Added script for RMSE on numerical forces
2021-12-30 11:43:32 -07:00
4a7f726395
Minor tweak
2021-12-23 17:40:59 -07:00
57aedc500e
Added a numerical force test, not automated
2021-12-23 17:40:29 -07:00
6de9c09730
Tweaked econs.py
2021-12-23 16:35:30 -07:00
19d469222a
Added test for energy conservation
2021-12-23 16:28:25 -07:00
addb8948f9
Able to run dynamics smoothly, does not conserve energy, but maybe that is a feature
2021-12-23 15:01:41 -07:00
c69edde55c
Eliminated several undefined variables
2021-12-10 18:30:44 -07:00
591af3f560
Eliminated obvious but hard to find error in neighbor list request
2021-10-29 07:49:15 -06:00
6d5506353b
Eliminated a few mistakes,s till not working
2021-10-24 15:45:24 -06:00
f41d650294
Added non-working pair script
2021-10-03 17:59:33 -06:00
0a4e85a1f3
Added README.grid
2021-08-26 11:58:39 -06:00
ea3c89165a
Resolved memory management issue exposed by RCB in in.grid.test
2021-08-26 11:52:06 -06:00
78f9c7b478
Declared victory on compute grid and grid/local
2021-08-25 17:52:53 -06:00
f473ca498b
Created in.grid.local, fixed some problems in src
2021-08-22 19:24:23 -06:00
1b1f6f29c2
Updated grid.py to use sna/grid/local compute, but it seg-faults
2021-08-22 18:44:35 -06:00
94c97e83a2
Added this helper file
2021-08-22 18:30:02 -06:00
2cf00a382e
Completed merge to current master
2021-07-14 13:47:55 -06:00
3675bef2b0
doc
2021-07-06 14:06:27 +02:00
39039d261f
Test6
2021-07-02 15:37:49 -06:00
