|
|
26dcb649bb
|
remove redundant check
|
2022-06-13 22:10:51 -04:00 |
|
|
|
423c511d7a
|
use explicit scoping in destructor
|
2022-06-13 22:10:43 -04:00 |
|
|
|
ea48dd3019
|
avoid file pointer leakage in dump reader base class.
|
2022-06-13 22:01:30 -04:00 |
|
|
|
407e015c80
|
more doc page edits for enhanced fix mdi/qm command
|
2022-06-13 15:46:58 -06:00 |
|
|
|
33f4bb525b
|
remove redundant condition
|
2022-06-13 17:43:40 -04:00 |
|
|
|
2084e18ad2
|
Removing junk copied during write_data
|
2022-06-13 12:46:29 -06:00 |
|
|
|
2638213a5c
|
Fixing documentation and adding colname to local
|
2022-06-13 11:04:28 -06:00 |
|
|
|
9ac17d2ff8
|
Commit of Pair MEAM WIP Kokkos port. Currently compiles but does not work.
|
2022-06-13 09:19:24 -07:00 |
|
|
|
ed702aab05
|
update for renamed style names
|
2022-06-10 13:00:36 -04:00 |
|
|
|
82185046ae
|
Merge pull request #3293 from stanmoore1/compute_ave_sphere_atom
Fix issues in compute ave/sphere/atom
|
2022-06-10 12:57:35 -04:00 |
|
|
|
1ee35bea61
|
fix shake stats (again)
|
2022-06-10 01:41:14 -04:00 |
|
|
|
322bf1ef47
|
compute energy due to restraint forces during minimization. output stats.
|
2022-06-09 23:44:46 -04:00 |
|
|
|
41a34a4988
|
reaxff/species delete keyword
|
2022-06-09 23:22:16 -04:00 |
|
|
|
495418158a
|
Clarify doc page
|
2022-06-09 15:51:31 -06:00 |
|
|
|
5d7b1f3ebb
|
fix small issues
|
2022-06-09 15:36:17 -06:00 |
|
|
|
80727e47f4
|
Add attribution
|
2022-06-09 15:31:48 -06:00 |
|
|
|
9be6e2a064
|
Use COM velocity
|
2022-06-09 15:29:40 -06:00 |
|
|
|
7f1e76b7a5
|
Don't compute count twice
|
2022-06-09 14:53:44 -06:00 |
|
|
|
302287e4d0
|
debug comment for extending preconditioner neigh list
|
2022-06-09 14:19:53 -06:00 |
|
|
|
dd0bb0725d
|
Merge branch 'develop' into shake-with-minimize
|
2022-06-09 15:31:39 -04:00 |
|
|
|
8427697caf
|
Merge branch 'develop' into amoeba
|
2022-06-09 13:19:12 -06:00 |
|
|
|
081aa2629f
|
Minor changes
|
2022-06-09 00:50:03 -06:00 |
|
|
|
174219383a
|
Merge pull request #3290 from akohlmey/collected-small-changes
Collected small bugfixes and changes and plugin building improvements
|
2022-06-08 20:13:22 -04:00 |
|
|
|
42694ba640
|
reduce warnings when compiling with KOKKOS
|
2022-06-07 19:39:36 -04:00 |
|
|
|
7aec2e10bf
|
Remove nlistghosts, store inum+gnum in natomneigh
|
2022-06-07 16:18:27 -06:00 |
|
|
|
d7680dd785
|
Fix int32 overflow in Kokkos ReaxFF
|
2022-06-07 10:11:39 -06:00 |
|
|
|
c07d61d392
|
Progress towards supporting ghosts in neighbor list
|
2022-06-07 02:16:06 -06:00 |
|
|
|
96b5a706da
|
apply clang-format
|
2022-06-06 21:39:10 -04:00 |
|
|
|
880382e26a
|
Compute snap array contains force indices in last columns.
|
2022-06-06 17:43:47 -06:00 |
|
|
|
67d367e714
|
Fix copy/paste bug
|
2022-06-06 15:28:40 -07:00 |
|
|
|
7e77b61042
|
simplify
|
2022-06-06 15:23:03 -07:00 |
|
|
|
5c68fe6e81
|
Fix issues in compute ave/sphere/atom
|
2022-06-06 15:15:47 -07:00 |
|
|
|
ce646a3859
|
Working derivative extraction.
|
2022-06-06 15:26:52 -06:00 |
|
|
|
8f773be2d6
|
must open files for xtc dump in binary mode
|
2022-06-06 15:01:25 -04:00 |
|
|
|
43a01b4fe4
|
Adding option to forward nbond, useful for fixes that need bondcounts
|
2022-06-06 11:18:11 -06:00 |
|
|
|
49e04d5643
|
Removing unnecessary variables in compute nbond
|
2022-06-06 10:33:22 -06:00 |
|
|
|
b05d96078a
|
Adding extra property vector to bonds
|
2022-06-06 10:10:43 -06:00 |
|
|
|
786ca53e84
|
added lots of debug messages
|
2022-06-05 13:29:33 +01:00 |
|
|
|
b338781f88
|
cosmetic
|
2022-06-05 06:52:15 -04:00 |
|
|
|
c3d57760fe
|
fixed zero-size memory allocation for empty chainlist
|
2022-06-04 20:35:06 +01:00 |
|
|
|
515b4d196e
|
fixed nan issue in segment-segment friction
|
2022-06-04 14:39:22 +01:00 |
|
|
|
0dc486c90b
|
fix bug introduced during stringification
|
2022-06-04 05:00:28 -04:00 |
|
|
|
539b92dd86
|
Merge branch 'lammps:develop' into mesocnt_stable
|
2022-06-04 08:56:21 +01:00 |
|
|
|
dba18c1c8d
|
moved mode check to compute loop rather than neighbor list creation
|
2022-06-03 19:15:30 +01:00 |
|
|
|
f9b5679c00
|
remove unused function arguments
|
2022-06-03 07:16:19 -04:00 |
|
|
|
ee1dfa4a85
|
Merge branch 'develop' into shake-with-minimize
|
2022-06-02 23:08:17 -04:00 |
|
|
|
ceb9466172
|
Merge pull request #3283 from akohlmey/next_patch_release
Step version strings for next patch release
|
2022-06-02 21:22:16 -04:00 |
|
|
|
2da61d69a1
|
Merge pull request #3289 from akohlmey/collected-small-changes
A few last minutes updates and fixes for the next patch release
|
2022-06-02 20:16:39 -04:00 |
|
|
|
31f7798720
|
Merge pull request #3278 from yury-lysogorskiy/feature/ml-pace-multispecies
ML_PACE package hybrid support and small updates
|
2022-06-02 19:27:53 -04:00 |
|
|
|
4913c72795
|
Merge pull request #3288 from olavgal/clean_stress_cartesian
Clean stress cartesian
|
2022-06-02 17:19:19 -04:00 |
|
