|
|
c5cd108113
|
add tests for coul/shield, coul/slater/cut and coul/slater/long
|
2020-08-07 16:59:21 -04:00 |
|
|
|
2ffa7430ab
|
fix restart bug in pair style coul/shield
|
2020-08-07 16:58:56 -04:00 |
|
|
|
7d26fbc6e2
|
add test for pair style coul/diel
|
2020-08-07 16:51:23 -04:00 |
|
|
|
e217635e9a
|
fix bug in reading binary restarts for pair style coul/diel
|
2020-08-07 16:51:12 -04:00 |
|
|
|
0537cc721e
|
add test for pair style edip/multi
|
2020-08-07 16:32:53 -04:00 |
|
|
|
ec0c3d60a8
|
add test for pair style edip
|
2020-08-07 16:30:12 -04:00 |
|
|
|
4542a39f21
|
fix indexing bug in pair style edip/omp
|
2020-08-07 16:29:53 -04:00 |
|
|
|
8e0dccee2c
|
add test for pair style meam/sw/spline
|
2020-08-07 16:08:28 -04:00 |
|
|
|
51decfcf85
|
add test for pair style meam/spline
|
2020-08-07 14:53:11 -04:00 |
|
|
|
04cc5df27b
|
atom type to element mapping is not done correctly. for now require exactly one atom type per element
|
2020-08-07 14:52:51 -04:00 |
|
|
|
1c33bff557
|
add test for pair style yukawa/colloid
|
2020-08-07 12:04:23 -04:00 |
|
|
|
efa8b3486f
|
update colloid test template so it can handle different atom styles
|
2020-08-07 12:04:06 -04:00 |
|
|
|
15e969ca5b
|
add triclinic support to ewald/omp
|
2020-08-07 11:11:52 -04:00 |
|
|
|
094f52c378
|
make space style msm an explicit dependency
|
2020-08-07 00:07:36 -04:00 |
|
|
|
7d9f6b0dc5
|
add tests for pair styles from USER-SDK
|
2020-08-07 00:07:18 -04:00 |
|
|
|
a42365bf90
|
add support enforce writing a data file with pair ij as required by sdk styles
|
2020-08-07 00:05:34 -04:00 |
|
|
|
1d539ea787
|
make single function consistent with compute
|
2020-08-07 00:04:59 -04:00 |
|
|
|
c6d5715ea1
|
add tests for meam/c
|
2020-08-06 23:12:16 -04:00 |
|
|
|
d2a66cc9ee
|
Merge branch 'master' into gridcomm-tiled
|
2020-08-06 22:27:35 -04:00 |
|
|
|
aa393f35db
|
Merge pull request #2279 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2020-08-06 22:26:20 -04:00 |
|
|
|
3c21642bf1
|
Merge branch 'collected-small-changes' into gridcomm-tiled
|
2020-08-06 21:53:46 -04:00 |
|
|
|
522a76694f
|
test pppm with triclinic cell
|
2020-08-06 21:52:37 -04:00 |
|
|
|
b91419397d
|
update (some) kspace tests to run faster
|
2020-08-06 21:49:03 -04:00 |
|
|
|
6dd903cfff
|
Merge branch 'collected-small-changes' into gridcomm-tiled
|
2020-08-06 18:47:38 -04:00 |
|
|
|
8327613192
|
Merge branch 'master' into gridcomm-tiled
|
2020-08-06 18:35:33 -04:00 |
|
|
|
cd31006006
|
add test for pair style python
|
2020-08-06 17:53:11 -04:00 |
|
|
|
ec0b3ae8d2
|
add test for pair style tip4p/cut
|
2020-08-06 16:54:39 -04:00 |
|
|
|
e1219399b4
|
add tests for buck/long/coul/long
|
2020-08-06 16:26:37 -04:00 |
|
|
|
fefed73cb9
|
fix bug in single function of buck/long/coul/long
|
2020-08-06 16:26:26 -04:00 |
|
|
|
ad71475e91
|
more tests
|
2020-08-06 16:09:47 -04:00 |
|
|
|
dae97e1151
|
add tabulation for long-range coulomb
|
2020-08-06 16:09:36 -04:00 |
|
|
|
8826ea91e2
|
inherited single function doesn't match, we need to set single_enable to 0
|
2020-08-06 16:09:21 -04:00 |
|
|
|
0d677321d8
|
more tests for coreshell
|
2020-08-06 15:50:31 -04:00 |
|
|
|
ad9483343c
|
reformat pair_coeff section
|
2020-08-06 15:49:31 -04:00 |
|
|
|
e93e49a777
|
restore printing alphabetically sorted lists of missing styles
|
2020-08-06 15:30:52 -04:00 |
|
|
|
e777454888
|
add unittest for pppm/tip4p with kspace_modify diff ad and fix related bug in pppm/tip4p/omp
|
2020-08-06 14:42:15 -04:00 |
|
|
|
89694d3f8e
|
small tweak
|
2020-08-06 11:45:00 -04:00 |
|
|
|
5caeb2c2ee
|
generalize to allow GridComm to be called from Fixes or Computes
|
2020-08-06 08:36:59 -06:00 |
|
|
|
15db052c80
|
Merge branch 'master' into collected-small-changes
|
2020-08-05 22:10:10 -04:00 |
|
|
|
c3075250ee
|
Merge pull request #2273 from abhiShandy/pair-tests-aug4
Bunch of units tests for pair-style, angle-style, bond-style
|
2020-08-05 22:09:28 -04:00 |
|
|
|
787d7d28d0
|
Merge pull request #1296 from Adrian-Diaz/multi-comm-tiled
updated comm tiled to have multi style ghost communication
|
2020-08-05 21:27:33 -04:00 |
|
|
|
6b1191b1c0
|
Forgot to update saving buffer size
|
2020-08-05 18:59:33 -06:00 |
|
|
|
ae3df83ed8
|
Merge pull request #2275 from stanmoore1/kk_hip
First set of changes for Kokkos HIP
|
2020-08-05 19:52:35 -04:00 |
|
|
|
458243604b
|
change atom style tests expand covered code paths: tiled vs. brick comm, orthogonal vs. triclinic. relax floating point check precision
|
2020-08-05 19:27:59 -04:00 |
|
|
|
27fe315db7
|
Matching style of other fixes
|
2020-08-05 17:25:58 -06:00 |
|
|
|
5f83edd127
|
remove references to non-existent MPI_Statuses
|
2020-08-05 17:24:09 -06:00 |
|
|
|
1871175871
|
Patched fix/store
|
2020-08-05 17:20:13 -06:00 |
|
|
|
ac08bcadf7
|
use bbox keyword on some replicate commands to increase code coverage
|
2020-08-05 18:49:05 -04:00 |
|
|
|
8b76e47d6b
|
support for tiled decompositions in PPPM
|
2020-08-05 16:44:56 -06:00 |
|
|
|
0e7c5a014d
|
Merge pull request #2276 from rbberger/fmtlib-upgrade
Upgrades the fmt library to version 7.0.2
|
2020-08-05 18:34:34 -04:00 |
|
