|
|
ea7fd079ce
|
add vcm() and angmom()
|
2024-10-25 19:14:20 -04:00 |
|
|
|
e91b5dce78
|
fix typos
|
2024-10-25 18:52:50 -04:00 |
|
|
|
e0c3022ec3
|
printf debugging
|
2024-10-25 14:55:51 -04:00 |
|
|
|
e1a129fbf2
|
Merge branch 'alphataubio-kokkos-fixes' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-kokkos-fixes
|
2024-10-24 12:20:14 -04:00 |
|
|
|
ce830fcdbd
|
Update fix_cmap_kokkos.cpp
|
2024-10-24 12:20:02 -04:00 |
|
|
|
56ac4aeedf
|
Merge branch 'develop' into alphataubio-kokkos-fixes
|
2024-10-24 12:12:12 -04:00 |
|
|
|
00ff895c0d
|
Update fix_cmap_kokkos.cpp
|
2024-10-24 12:11:12 -04:00 |
|
|
|
e04be85b7e
|
Merge branch 'alphataubio-kokkos-fixes' of https://github.com/alphataubio/lammps-alphataubio into alphataubio-kokkos-fixes
|
2024-10-24 12:07:42 -04:00 |
|
|
|
4a64b3d9ce
|
add d_exchange_sendlist to pack_exchange_kokkos()
|
2024-10-24 12:04:41 -04:00 |
|
|
|
f18850397d
|
whitespace
|
2024-10-24 09:43:36 -06:00 |
|
|
|
a844959a07
|
Combine into a single -Xcudafe flag to simplify everything
|
2024-10-23 23:00:17 -06:00 |
|
|
|
3041443e5f
|
Merge pull request #4357 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2024-10-23 23:25:26 -04:00 |
|
|
|
73c049459b
|
spelling
|
2024-10-23 21:10:34 -04:00 |
|
|
|
fdd2fc4f5d
|
move error check to Compute::init() so they cannot be bypassed by input commands
|
2024-10-23 21:08:07 -04:00 |
|
|
|
b682f52d11
|
fix typos
|
2024-10-23 21:07:39 -04:00 |
|
|
|
40e5d53345
|
Prevent deduplication of -Xcudafe flag
|
2024-10-23 15:53:56 -06:00 |
|
|
|
820fe1ee8a
|
Fix compile issue with gcc
|
2024-10-23 12:18:20 -06:00 |
|
|
|
b810053d02
|
document restrictions for bonded interactions
|
2024-10-23 12:35:50 -04:00 |
|
|
|
915f636d50
|
Update GNU Make for new files
|
2024-10-23 10:28:42 -06:00 |
|
|
|
ab961a006e
|
Merge remote-tracking branch 'github/develop' into collected-small-changes
|
2024-10-23 12:25:22 -04:00 |
|
|
|
558b1c5197
|
apply clang-format, fix other minor formatting issues, use error->one()
|
2024-10-23 12:10:28 -04:00 |
|
|
|
077c77f402
|
contributions from bonded interactions is broken when running in parallel
see https://matsci.org/t/missing-bond-contributions-from-compute-stress-mop/58455
for details.
|
2024-10-23 12:09:35 -04:00 |
|
|
|
46c365f75c
|
Merge branch 'develop' of github.com:lammps/lammps into alphataubio-kokkos-fixes
|
2024-10-23 09:32:27 -06:00 |
|
|
|
e214f60d4f
|
Merge pull request #4358 from junghans/cmake_voro_rename
cmake: voro target to upstream name
|
2024-10-22 21:07:28 -04:00 |
|
|
|
1ec7ba547d
|
Merge branch 'develop' into alphataubio-kokkos-fixes
|
2024-10-22 14:47:19 -04:00 |
|
|
|
22a15c7cf8
|
cuda bugfix again
|
2024-10-22 14:15:02 -04:00 |
|
|
|
5bdd616bcd
|
cuda bugfix
|
2024-10-22 12:42:49 -04:00 |
|
|
|
83db9b8fe6
|
small cleanup and modernization
|
2024-10-22 10:25:22 -04:00 |
|
|
|
ec5dfcd0fb
|
remove note that was obsoleted 5 years ago
|
2024-10-22 09:50:30 -04:00 |
|
|
|
5c07882a18
|
fix warning(s)
|
2024-10-20 18:30:19 -04:00 |
|
|
|
760d871b7a
|
enabled and apply clang-format
|
2024-10-19 11:02:53 -04:00 |
|
|
|
34ab2f862a
|
small tweaks
|
2024-10-18 22:09:25 -04:00 |
|
|
|
f128abe002
|
improve OPLS description
|
2024-10-18 21:51:43 -04:00 |
|
|
|
2074b0c400
|
add check to allow only valid swaps between hybrid sub-styles and document it
|
2024-10-18 21:49:55 -04:00 |
|
|
|
73eb7de7aa
|
cmake: voro target to upstream name
|
2024-10-18 09:26:23 -06:00 |
|
|
|
86e18b8a24
|
fix copy-n-modify issue
|
2024-10-16 10:23:16 -04:00 |
|
|
|
2ce934fdb9
|
added section on OPLS-AA taken from https://matsci.org/t/issues-with-opls-force-field-for-ethylene-glycol-simulation/58296/11
|
2024-10-16 10:05:26 -04:00 |
|
|
|
9abfe38120
|
Merge branch 'develop' into collected-small-changes
|
2024-10-14 22:54:22 -04:00 |
|
|
|
59bbc5bcc1
|
Merge pull request #4356 from evoyiatzis/patch-1
add extract() function to few angle and bond styles
|
2024-10-14 19:25:29 -04:00 |
|
|
|
38500c647b
|
move cursor to end of log buffer before inserting new text
|
2024-10-14 09:41:45 -04:00 |
|
|
|
db3416c4b3
|
Apply corrections from code review by @simongravelle
Co-authored-by: Simon Gravelle <simon.gravelle@live.fr>
|
2024-10-14 08:19:53 -04:00 |
|
|
|
6478cd98e9
|
add extract() function to angle_mesocnt.cpp
|
2024-10-14 11:30:20 +02:00 |
|
|
|
1a6544a04c
|
add extract() function to angle_mesocnt.h
|
2024-10-14 11:29:47 +02:00 |
|
|
|
74af88bafd
|
unit test for extract() in angle-amoeba.yaml
|
2024-10-14 09:43:07 +02:00 |
|
|
|
0c61cb02cc
|
add extract() function to angle_amoeba.cpp
|
2024-10-14 09:42:04 +02:00 |
|
|
|
292ca89cb0
|
add extract() function to angle_amoeba.h
|
2024-10-14 09:41:23 +02:00 |
|
|
|
1e63f031f0
|
remove empirical filter to remove outliers from corrupted data
|
2024-10-13 22:52:40 -04:00 |
|
|
|
1c9daad657
|
change tutorial download URL to tutorial website
|
2024-10-13 21:57:17 -04:00 |
|
|
|
f7291713f5
|
error out when fix nve is used with additional arguments
|
2024-10-13 19:34:56 -04:00 |
|
|
|
8156e56617
|
be more paranoid about Sphinx updates breaking extensions we use
|
2024-10-13 19:31:40 -04:00 |
|
