f1b14fa4a2
improve formatting
2022-07-05 00:16:31 -04:00
7229c4eb43
refactored file parsing
2022-07-05 00:02:37 -04:00
de08609634
add join_words() utility function
2022-07-04 18:26:59 -04:00
e13027787b
simplify parsing of PRM file section header
2022-07-04 13:36:14 -04:00
75667718ac
simplify printing errors
2022-07-03 06:54:33 -04:00
6579728622
apply include file conventions
2022-07-03 06:54:22 -04:00
82c467d79f
remove debug code
2022-07-03 06:53:13 -04:00
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
bc542a8673
cosmetic changes, silence warnings, avoid temporary char buffers
2022-07-02 19:38:37 -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
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
2d366ce220
add per-atom sp to extract()
2022-07-01 14:08:46 -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
6a813bba69
restore bikflag parsing and initialization that was removed in commit 44436c0eb6
2022-07-01 04:36:49 -04:00
940cbe3133
Updated timestamp for local array
2022-07-01 00:36:37 -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
ff56f75fca
abort when there was an error writing to the dump file
2022-06-30 15:57:47 -04:00
530e5d5c14
Remove NEWTON_OFF
2022-06-30 12:56:08 -06:00
d7c4a495ca
Force lambda = 0 if threebody_flag is false
2022-06-30 12:10:17 -06:00
025d465ab7
more debugging on dipole induce
2022-06-30 11:44:31 -06:00
d327a4c512
whitespace
2022-06-30 05:57:52 -04:00
7546955046
optimizations to input class for reading very long lines
2022-06-29 15:10:03 -06:00
8d8f7983fb
fix bug in recent bugfix
2022-06-29 16:45:11 -04:00
f273a28a2a
whitespace
2022-06-29 12:26:16 -04:00
