|
|
ea24ec8d6a
|
minor formatting edits
|
2020-01-14 09:15:05 -07:00 |
|
|
|
95a3abc74e
|
Merge branch 'master' into fire
|
2020-01-14 08:53:40 -07:00 |
|
|
|
9ed987c255
|
minor changes to syntax and documentation of fix deposit orient
|
2020-01-13 13:15:17 -07:00 |
|
|
|
e8d11931ec
|
merged in current master
|
2020-01-13 10:34:31 -07:00 |
|
|
|
489b7eb2a2
|
Merge branch 'master' into adaptglok
|
2019-11-27 11:12:00 -05:00 |
|
|
|
738f155cc4
|
Merge pull request #1777 from akohlmey/next_patch_release
Step version strings for next patch release
|
2019-11-20 12:04:10 -05:00 |
|
|
|
6b3421c966
|
silence compiler warning
|
2019-11-19 17:23:03 -05:00 |
|
|
|
3525c13653
|
need to make certain, that cvflag_atom is always initialized
|
2019-11-19 16:36:09 -05:00 |
|
|
|
2e31086094
|
Merge branch 'master' into many-body-atomic-stress-rev
|
2019-11-19 13:27:52 -05:00 |
|
|
|
2e24d0ab26
|
step version strings for next patch release
|
2019-11-18 10:38:42 -05:00 |
|
|
|
4889488412
|
rename count_embed to numforce and move the location where numforce is set to 0
|
2019-11-15 19:49:30 -05:00 |
|
|
|
9a43229c83
|
disable single function for KOKKOS eam styles, since the required data is not available
|
2019-11-15 19:48:58 -05:00 |
|
|
|
32753a59e6
|
one more whitespace cleanup
|
2019-11-14 09:42:44 -05:00 |
|
|
|
fd22ef52cc
|
Merge branch 'master' into collected-small-fixes
|
2019-11-14 09:41:50 -05:00 |
|
|
|
5d042cf629
|
Merge pull request #1740 from cabb99/master
Fix print patch to allow print on rerun
|
2019-11-14 09:25:50 -05:00 |
|
|
|
60fe0c0b86
|
Silence compiler warning
|
2019-11-14 09:24:56 -05:00 |
|
|
|
e44c394680
|
pairwise -> two-body for clarity in appropriate comments
|
2019-11-13 19:48:52 +09:00 |
|
|
|
b5c6647992
|
prevent pair hybrid from needlessly allocating vatom when only cvatom is needed
|
2019-11-13 18:42:34 +09:00 |
|
|
|
6b94126f67
|
change flag name in pair.h: cntratmstressflag -> centroidstressflag
|
2019-11-13 18:37:48 +09:00 |
|
|
|
e0646b73e3
|
revised implementation of inclusion of embedding energy in PairEAM::single()
this variant is also ported to USER-OMP and OPT
|
2019-11-13 01:46:00 -05:00 |
|
|
|
f1e4f98364
|
include embedding energy term in PairEAM::single()
|
2019-11-13 01:04:39 -05:00 |
|
|
|
f704079fb7
|
remove trailing whitespace
|
2019-11-12 16:13:01 -05:00 |
|
|
|
1955c57791
|
make fix print work the same for run, multiple runs, rerun
|
2019-11-12 10:16:50 -07:00 |
|
|
|
5289417e9c
|
Merge pull request #1739 from evoyiatzis/shape_chunk
Computing the eigenvalues of the gyration tensor and shape parameters…
|
2019-11-11 17:10:52 -05:00 |
|
|
|
7db3d7b5c0
|
setting cntatmstressflag = 1 for true pariwise styles
|
2019-11-12 00:02:50 +09:00 |
|
|
|
0a64dff132
|
add initial support to centroid virial in USER-OMP pair styles
|
2019-11-11 23:27:10 +09:00 |
|
|
|
7937bec396
|
add pair style compatibility check to compute centroid/stress/atom
|
2019-11-11 22:45:59 +09:00 |
|
|
|
a782245179
|
support for par-atom centroid virial in pair hybrid
|
2019-11-11 19:39:01 +09:00 |
|
|
|
61a286a0da
|
compute centroid/atom/stress will use cvatom from pair styles when available
|
2019-11-11 19:16:21 +09:00 |
|
|
|
3258a14923
|
initial support for par-atom centroid virial in pair styles
|
2019-11-11 18:46:59 +09:00 |
|
|
|
599a189545
|
Patch of class2 dihedral
|
2019-11-08 17:28:49 -05:00 |
|
|
|
59b5ef8fb0
|
Patch of Dihedral class2
|
2019-11-08 17:17:01 -05:00 |
|
|
|
4baa665a80
|
Patch of class2 dihedral
Fix the NAN problem when any two bonds are nearly parallel
|
2019-11-08 16:26:54 -05:00 |
|
|
|
07a34382ae
|
Magic
Merge branch 'master' into shape_chunk
|
2019-11-08 15:25:47 -05:00 |
|
|
|
90729ebe25
|
Merge pull request #1764 from jwood13/stable
Add a max and min option to fix_gcmc
|
2019-11-08 15:01:51 -05:00 |
|
|
|
e926c16544
|
Merge remote-tracking branch 'upstream/master' into stable
|
2019-11-08 12:58:23 +11:00 |
|
|
|
c5b0f0afcf
|
add documention to FixPour::outside(), simplify logic a bit
|
2019-11-07 17:06:38 -07:00 |
|
|
|
e5dd154366
|
Make max/min prevent moves already outside the bounds
Previously allowed free movement outside the bounds until they were reached.
Now forces movement towards the bounds
|
2019-11-08 10:53:53 +11:00 |
|
|
|
efcf919ede
|
Merge branch 'master' into feature_parameterupdate
|
2019-11-06 08:21:33 -05:00 |
|
|
|
2bbf52073f
|
Merge pull request #1759 from akohlmey/hybrid-exclusion-bugfix
Consistent exclusion settings with multiple kspace-like sub-styles in pair hybrid
|
2019-11-06 06:24:35 -05:00 |
|
|
|
ae4764e614
|
address pair match issue with multiple hybrid substyles in exclusion settings
|
2019-11-05 11:03:25 -05:00 |
|
|
|
7bef07e9f7
|
Merge branch 'master' into HEAD
|
2019-11-04 16:52:02 -05:00 |
|
|
|
1074884f74
|
Commit JT 110419
- removed fmax uninitialized variable from min_cg.cpp
- removed tabs from comments
- initialized fdotf variables
|
2019-11-04 09:04:43 -07:00 |
|
|
|
b6b022b610
|
whitespace cleanup: remove trailing blanks
|
2019-11-03 11:03:39 -05:00 |
|
|
|
9e7ca428aa
|
whitespace cleanup: remove (evil) tabs
|
2019-11-03 11:01:42 -05:00 |
|
|
|
9159a43d5d
|
Merge pull request #1737 from akohlmey/next_patch_release
Step version string for next patch release
|
2019-10-30 17:47:10 -04:00 |
|
|
|
fed1a72bb5
|
Merge pull request #1569 from JunChiehWang/random_deposit
throw away random numbers to avoid unexpected correlations
|
2019-10-30 16:55:45 -04:00 |
|
|
|
224ea41838
|
Merge pull request #1751 from akohlmey/user-vtk-bugfix
USER-VTK bug fix
|
2019-10-30 16:54:54 -04:00 |
|
|
|
5b2301c2b5
|
whitespace cleanup to re-trigger jenkins
|
2019-10-30 16:28:05 -04:00 |
|
|
|
28483c085a
|
Merge pull request #1746 from wmbrownIntel/gayberne-fix
Bug fix for gay-berne potential when mu != 1.0.
|
2019-10-30 14:00:33 -04:00 |
|
