|
|
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 |
|
|
|
01475cb3a8
|
Test3
|
2021-07-02 15:35:59 -06:00 |
|
|
|
e102864c2d
|
Test2
|
2021-07-02 15:13:40 -06:00 |
|
|
|
442585313c
|
Test
|
2021-07-02 15:11:14 -06:00 |
|
|
|
cf6570d812
|
Tweaked comments in grid examples
|
2021-07-02 15:06:19 -06:00 |
|
|
|
9d0aee7426
|
Added doc page for compute mliap and updated examples
|
2020-07-03 13:43:51 -06:00 |
|
|
|
cae9788d42
|
Changed the compute examples to expose effect of different list orderings
|
2020-07-02 14:43:48 -06:00 |
|
|
|
5148834d23
|
Merge pull request #2162 from akohlmey/collected-small-changes
Collected small changes
|
2020-06-19 17:07:07 -04:00 |
|
|
|
b97cd78e80
|
change input and log files for new example to give consistent results in serial and parallel.
the remaining files and logs are updated in PR #2162
|
2020-06-16 21:11:34 -04:00 |
|
|
|
1883788725
|
update SNAP package inputs and reference logs to give consistent results in serial and parallel
|
2020-06-16 20:59:58 -04:00 |
|
|
|
ac87f1763c
|
Merge remote-tracking branch 'refs/remotes/origin/chem_snap' into chem_snap
|
2020-06-15 12:22:11 -07:00 |
|
|
|
39aee089e7
|
Merge branch 'master' into chem_snap
|
2020-06-15 12:20:48 -07:00 |
|
|
|
78117205ce
|
make He table potentials canonical and add UNITS: tag
|
2020-06-14 10:46:56 -04:00 |
|
|
|
7dd186d0ad
|
Refactored chemsnap input options
|
2020-06-13 12:50:01 -06:00 |
|
