|
|
079d3ea067
|
remove extraneous printf line
|
2022-04-22 06:16:45 -06:00 |
|
|
|
3e9f207062
|
Improve the performance of pair style, ilp/graphene/hbn/opt
Updates to the OPT package
|
2022-04-22 20:00:28 +08:00 |
|
|
|
e0049a07f3
|
Add a new pair style, ilp/graphene/hbn/opt
Updates to the OPT package
|
2022-04-22 17:55:05 +08:00 |
|
|
|
13664a0185
|
add utility to print url with pointer to error message
|
2022-04-22 05:25:50 -04:00 |
|
|
|
4de9ab85ce
|
Completed inner cutoff, KOKKOS still in progress
|
2022-04-21 17:30:12 -06:00 |
|
|
|
3f3c481554
|
add support to fix adapt for angle coeffs
|
2022-04-21 17:00:11 -06:00 |
|
|
|
0b6a689f3c
|
Removed the domain->minimum_image() calls from dihedral_nharmonic and angle_cosine.
|
2022-04-22 00:37:49 +02:00 |
|
|
|
6b3c868c6e
|
Removed commented previous nb list request.
|
2022-04-22 00:26:00 +02:00 |
|
|
|
5fd2311951
|
Pulled develop. Solved false_positives.txt bond.cpp and bond.h files conflict.
|
2022-04-22 00:24:50 +02:00 |
|
|
|
0b0947c167
|
Solved the dihedral index problem. It was actually the indices used.
|
2022-04-22 00:20:25 +02:00 |
|
|
|
ea66d4e73f
|
mostly doc page edits
|
2022-04-21 16:00:53 -06:00 |
|
|
|
0ece11c491
|
add a code comment
|
2022-04-21 15:19:04 -06:00 |
|
|
|
8cb47c8504
|
change update of dynamic groups to post_force location in timestep
|
2022-04-21 15:02:47 -06:00 |
|
|
|
09187801c1
|
suppress nvcc unknown pragma warnings
|
2022-04-21 15:01:46 -04:00 |
|
|
|
05a845fafd
|
compute_dihedral finally agrees with numdiff!
|
2022-04-21 18:37:26 +02:00 |
|
|
|
501ef071c5
|
revert to original pitorsion code
|
2022-04-21 10:06:53 -06:00 |
|
|
|
556ad777d1
|
update code to use safe fread() and thus silence compiler warnings on ubuntu
|
2022-04-21 11:53:59 -04:00 |
|
|
|
b7d329f9b3
|
remove unused field in class
|
2022-04-21 07:58:54 -04:00 |
|
|
|
e9eb74e13a
|
add missing override
|
2022-04-21 07:50:48 -04:00 |
|
|
|
b4b6ba91e0
|
Slight adjustment to definition of Sinner and Dinner
|
2022-04-20 18:01:24 -06:00 |
|
|
|
04ac4c4695
|
debug info for bitorsions
|
2022-04-20 16:55:56 -06:00 |
|
|
|
5242b5557f
|
Merge branch 'develop' into less-fmtlib-warnings
|
2022-04-20 18:24:06 -04:00 |
|
|
|
4544664edc
|
comment out assertion causing many warnings
|
2022-04-20 18:14:10 -04:00 |
|
|
|
af1851a6bb
|
sign flip on pitorsion forces
|
2022-04-20 11:45:55 -06:00 |
|
|
|
bc0236d869
|
Bugfix tagint type for tags
|
2022-04-20 18:49:55 +02:00 |
|
|
|
a3a3354d1b
|
fix file reader bug and add ttm/mod example
|
2022-04-20 11:52:36 -04:00 |
|
|
|
ac00cdb67f
|
fixed typo in viscous loop increment
|
2022-04-20 16:09:38 +01:00 |
|
|
|
c086664c2a
|
Per-atom vector usage
|
2022-04-20 16:23:44 +02:00 |
|
|
|
9d1d552fde
|
bugfix init_list for etypes
|
2022-04-20 16:23:44 +02:00 |
|
|
|
cfff30130f
|
tagint change
|
2022-04-19 16:33:54 -06:00 |
|
|
|
a51749b3e9
|
force sign flip in improper amoeba
|
2022-04-19 16:30:32 -06:00 |
|
|
|
e20892fc89
|
one more tagint change
|
2022-04-19 15:35:26 -06:00 |
|
|
|
cc5bfd934d
|
change tagint to double storage
|
2022-04-19 11:49:55 -06:00 |
|
|
|
4c57820188
|
Applied the Modine transpose to x,y,z
|
2022-04-19 11:48:16 -06:00 |
|
|
|
ab73faee09
|
Removed EPS trick that was causing some unexpected reordering
|
2022-04-19 11:33:59 -06:00 |
|
|
|
c015851fbf
|
fix 64-bit bug
|
2022-04-19 07:39:07 -04:00 |
|
|
|
f335b9afc0
|
add AMOEBA package to "most" preset in GNU build
|
2022-04-19 04:38:41 -04:00 |
|
|
|
a9ac398d2b
|
correct for updated forward/reverse comm API
|
2022-04-18 22:08:05 -04:00 |
|
|
|
df74043d03
|
correct homepage URL
|
2022-04-18 21:23:11 -04:00 |
|
|
|
89195363d6
|
whitespace
|
2022-04-18 21:20:13 -04:00 |
|
|
|
d3b70c7d5d
|
more changes to sync with new templated GridComm
|
2022-04-18 17:52:18 -06:00 |
|
|
|
409c38ece1
|
missed one change
|
2022-04-18 17:31:12 -06:00 |
|
|
|
f8f2b9542e
|
sync with current develop
|
2022-04-18 17:29:23 -06:00 |
|
|
|
8932d9ffaa
|
doc pages for AMOEBA/HIPPO
|
2022-04-18 16:38:41 -06:00 |
|
|
|
f40b8f5694
|
Merge branch 'develop' into dielectric-updates
|
2022-04-17 17:47:55 -04:00 |
|
|
|
c820eeb118
|
re-apply clang-format
|
2022-04-17 17:47:31 -04:00 |
|
|
|
7c64ff6634
|
Improved the precision of the conversion factor epsilon0e2q, added more options for units, ensured that qqrd2e be included in efield in several pair styles, and updated the fix polarize doc page
|
2022-04-17 12:01:41 -05:00 |
|
|
|
44e4510251
|
replace vector for storing regions with unordered_set for simpler processing
|
2022-04-16 11:17:55 -04:00 |
|
|
|
aa4787f604
|
complete region handling refactor
|
2022-04-16 00:17:39 -04:00 |
|
|
|
ebbace403a
|
Initial commit of mliap unified work
|
2022-04-15 14:22:46 -06:00 |
|
