3399e1d0d3
add override parameters to overridden virtual functions
2022-07-03 06:53:03 -04:00
886d95c32d
clang-tidy fixes
2022-07-02 23:16:13 -04:00
e4c798674f
Merge branch 'develop' into amoeba-ak
2022-07-02 22:02:07 -04:00
57a569eb3b
Merge remote-tracking branch 'github/amoeba' into amoeba-ak
2022-07-02 21:58:15 -04:00
ea48b031a4
must not run hybrid styles with GPU package that use the same pair style twice
2022-07-02 21:24:25 -04:00
bc542a8673
cosmetic changes, silence warnings, avoid temporary char buffers
2022-07-02 19:38:37 -04:00
6f3f1dba6e
more documentation tweaks
2022-07-02 19:05:58 -04:00
1f75740de7
add unit test input for hybrid twobody/threebody sw style
2022-07-02 18:32:23 -04:00
67a3a7a6c1
add unit test for twobody off and implement and test single() function
2022-07-02 18:02:15 -04:00
2fa5f7c97e
use a half neighbor list for skip_threebody case for further speedup
2022-07-02 17:39:01 -04:00
f38a417a32
restore user facing keyword back to "threebody" defaulting to "on"
...
also some minor updates:
- streamline description in the documentation, add links/references
- print message when disabling threebody terms
- improve error messages, simplify argument processing
2022-07-02 17:08:22 -04:00
ab6a658dee
very-small-templates bugfix
2022-07-02 16:17:35 -04:00
d3e69170f0
bugfix: specials update corner case
2022-07-02 12:18:56 -04:00
f826d175f0
Merge branch 'develop' into jkelowitt/develop
2022-07-02 12:13:57 -04:00
d7919f3a4e
Merge pull request #3330 from lammps/extract-atom-sp
...
Add per-atom sp array to extract()
2022-07-02 12:04:50 -04:00
b5d5654399
Merge branch 'develop' into long-string-variables
2022-07-02 11:30:16 -04:00
39b01a901f
print warning when using I/O redirection with parallel runs
2022-07-02 11:30:09 -04:00
8e4b3fd41b
Merge pull request #3328 from stanmoore1/kk_meam_release
...
Add Kokkos version of pair MEAM
2022-07-02 03:51:51 -04:00
581503888f
Updated docs.
2022-07-01 21:07:19 -06:00
e98af88242
Clean up unnecessary code.
2022-07-01 20:56:11 -06:00
b81df6a720
silence compiler warnings
2022-07-01 21:26:06 -04:00
ae26b489dd
fix typo
2022-07-01 21:25:57 -04:00
4012897bff
whitespace fixes and clang-format
2022-07-01 21:19:12 -04:00
146b00c395
Merge pull request #3307 from lammps/fix-mdi-aimd-enhance
...
MDI package enhancements
2022-07-01 20:48:40 -04:00
dc1b7ba0a4
Parallelization and ij pair collapse.
2022-07-01 15:37:00 -06:00
f245a4313e
Merge pull request #3327 from akohlmey/collected-small-fixes
...
Collected small fixes
2022-07-01 17:21:05 -04:00
cf49042fe6
Update Kokkos version in CMake
2022-07-01 14:13:08 -06:00
2d366ce220
add per-atom sp to extract()
2022-07-01 14:08:46 -06:00
2bfbd6fba1
Update Kokkos library in LAMMPS to v3.6.1
2022-07-01 13:17:50 -06:00
d385a9be9d
finished debug of induce iterations
2022-07-01 13:13:57 -06:00
becd876166
small tweaks
2022-07-01 12:28:13 -06:00
27165f82b4
Fix urls and license
2022-07-01 12:09:48 -06:00
23ee2a97fa
Whitespace
2022-07-01 11:24:50 -06:00
ae7215037d
Finish porting pair MEAM to Kokkos
2022-07-01 11:20:51 -06:00
607ed68acd
Merge branch 'develop' of https://github.com/lammps/lammps into kk_meam_release
2022-07-01 11:14:39 -06:00
957a8c85a9
formatting corrections and minor tweaks to the Argon viscosity howto
2022-07-01 09:26:23 -04:00
0157a7d0d3
make certain to switch to the expected source folder when building n2p2 lib
2022-07-01 05:49:24 -04:00
6a813bba69
restore bikflag parsing and initialization that was removed in commit 44436c0eb6
2022-07-01 04:36:49 -04:00
41bb5850b3
Fixed temperature in argon GK example
2022-07-01 00:36:43 -04:00
940cbe3133
Updated timestamp for local array
2022-07-01 00:36:37 -04:00
4ff683a3ca
MPI may need to include multiple folders (e.g. on Ubuntu with OpenMPI)
2022-07-01 00:05:04 -04:00
36aead3877
Fix class name
2022-06-30 16:06:52 -06:00
79468f6d4f
Fix inverted logic and minimize footprint.
2022-06-30 15:39:02 -06:00
3d939923b5
Fix flag name
2022-06-30 15:32:08 -06:00
0cd15ab927
Settings function for sw/angle/table
2022-06-30 15:24:33 -06:00
454c39ae21
Invert skipping flag logic. Update keyword and doc to match.
2022-06-30 14:21:11 -06:00
b6f7dd9df9
update googletest to version 1.12.1
2022-06-30 15:58:40 -04:00
ff56f75fca
abort when there was an error writing to the dump file
2022-06-30 15:57:47 -04:00
e34e9aca48
improve consistency between CMake and GNU make build. Must explicitly link python when building a static mdi lib
2022-06-30 15:45:52 -04:00
419460f13b
Note limitations on threebody in doc
2022-06-30 13:30:26 -06:00
