|
|
4035291a48
|
Merge branch 'develop' into collected-small-changes
|
2023-12-02 08:17:11 -05:00 |
|
|
|
f0d8a70757
|
Merge pull request #4002 from akohlmey/moltemplate-howto
Add moltemplate tutorial to HowTo section
|
2023-12-02 07:58:09 -05:00 |
|
|
|
95c2ad5150
|
Merge pull request #3998 from Bibobu/replicate_labelmap
Adding copy of label maps while using replicate command
|
2023-12-02 06:06:54 -05:00 |
|
|
|
a3d44e0048
|
make map types to merge explicit
|
2023-12-02 05:13:44 -05:00 |
|
|
|
1b282ad3fd
|
Merge pull request #4001 from akohlmey/remove-reaxc
Remove "reax/c" alias for sources and examples and require to use "reaxff"
|
2023-12-02 02:32:12 -05:00 |
|
|
|
41a5fbc025
|
ensure must_check is initialized
|
2023-12-01 20:14:22 -05:00 |
|
|
|
ef2a420aeb
|
modernize
|
2023-12-01 17:16:25 -05:00 |
|
|
|
782ca9e0ff
|
Thread over neighbors in addition to atoms when using a half neighbor list
|
2023-12-01 14:46:30 -07:00 |
|
|
|
e41d9cb746
|
added explanations about the stock backend to the cmake
|
2023-12-01 15:21:23 -05:00 |
|
|
|
3c331321b3
|
update the naming convention
|
2023-12-01 15:12:23 -05:00 |
|
|
|
bc7d0f5d50
|
renamed cmake option
|
2023-12-01 15:12:23 -05:00 |
|
|
|
d0ae489dda
|
addressed some pr comments
|
2023-12-01 15:12:23 -05:00 |
|
|
|
f75648030f
|
document traditional make
|
2023-12-01 15:12:23 -05:00 |
|
|
|
a6e629f4e4
|
update variable names
|
2023-12-01 15:12:23 -05:00 |
|
|
|
77ad067458
|
added documentation
|
2023-12-01 15:12:23 -05:00 |
|
|
|
03b6b2d030
|
enable automatically downlowding of heffte
|
2023-12-01 15:12:23 -05:00 |
|
|
|
5bbdfe5b4f
|
enabled the use of heffte for the cpu backend
|
2023-12-01 15:12:23 -05:00 |
|
|
|
303f365435
|
Added reference to the related enum in the Atom class.
|
2023-12-01 17:12:15 +01:00 |
|
|
|
1f86706710
|
make more cases specifying cutoff Rc/r_c consistent
|
2023-12-01 05:49:20 -05:00 |
|
|
|
0d3f111627
|
use r_c consistently
|
2023-12-01 05:43:42 -05:00 |
|
|
|
42ac8a9e9b
|
use r_c consistently
|
2023-12-01 05:36:25 -05:00 |
|
|
|
e3574e84ec
|
correct spelling of r_c
|
2023-12-01 04:31:06 -05:00 |
|
|
|
14d08f0284
|
recreate compute xrd mesh image with reasonable dpi setting and used PNG format
|
2023-12-01 00:37:42 -05:00 |
|
|
|
97a0885145
|
Merge pull request #3997 from ConnorSA/mlquip
adding the scale feature of quip calculator, allows fix adapt functio…
|
2023-11-30 17:10:25 -05:00 |
|
|
|
28e22862c8
|
reformat
|
2023-11-30 16:57:43 -05:00 |
|
|
|
9aaa38d912
|
mention tutorial files location
|
2023-11-30 16:48:19 -05:00 |
|
|
|
f6b644388c
|
add moltemplate tutorial to HowTo section
|
2023-11-30 16:41:19 -05:00 |
|
|
|
6c992ee511
|
rearrange and rewformulate content of the tip4p pair style docs to make it more obvious
|
2023-11-30 14:53:24 -05:00 |
|
|
|
605dc08e73
|
whitespace
|
2023-11-30 11:35:44 -07:00 |
|
|
|
049fd06bdf
|
handle thermo_modify energy yes correctly
|
2023-11-30 10:31:30 -05:00 |
|
|
|
00be75e084
|
update example inputs and logs for change in ReaxFF required name
|
2023-11-30 10:31:08 -05:00 |
|
|
|
6ff87f5c39
|
remove reax/c aliases and related code checking for them
|
2023-11-30 05:41:05 -05:00 |
|
|
|
a377f2a271
|
document removal of "reax/c" aliases for ReaxFF pair styles and fixes
|
2023-11-30 05:39:50 -05:00 |
|
|
|
368ea39816
|
fully integrate additions into distribution
|
2023-11-29 02:12:23 -05:00 |
|
|
|
fe418bbe77
|
spelling
|
2023-11-29 02:11:54 -05:00 |
|
|
|
918cddfb90
|
reformat to conform to LAMMPS writing style
|
2023-11-29 02:11:44 -05:00 |
|
|
|
d39cd265ae
|
make citations consistent
|
2023-11-29 02:11:18 -05:00 |
|
|
|
a38fade483
|
whitespace fixes
|
2023-11-29 01:35:49 -05:00 |
|
|
|
28a89100e8
|
Merge branch 'develop' into snann_slcsa
|
2023-11-29 01:34:17 -05:00 |
|
|
|
f36f846e19
|
Merge branch 'develop' into mlquip
|
2023-11-28 09:23:53 -05:00 |
|
|
|
f83a3dd989
|
whitespace one more time
|
2023-11-28 09:23:31 -05:00 |
|
|
|
7631f2baa2
|
follow LAMMPS programming style more closely
|
2023-11-28 09:22:31 -05:00 |
|
|
|
34e373d114
|
removed tabs and unsused itype variable
|
2023-11-28 13:33:03 +00:00 |
|
|
|
8c34f7f7b8
|
switched 2D array out for scalar, and updated documentation
|
2023-11-28 11:37:59 +00:00 |
|
|
|
d57979eede
|
Merge branch 'develop' of github.com:lammps/lammps into replicate_labelmap
|
2023-11-28 12:09:57 +01:00 |
|
|
|
dcb4127631
|
Added label map copy to replicate.cpp
|
2023-11-28 12:05:51 +01:00 |
|
|
|
2825aeff48
|
apply changes suggested by coverity scan
|
2023-11-28 05:26:45 -05:00 |
|
|
|
87c9891c07
|
Merge remote-tracking branch 'public-lammps/develop' into feature/zbl
|
2023-11-28 09:13:37 +01:00 |
|
|
|
4fd63612f8
|
correct misformatted tables
|
2023-11-27 23:21:13 -05:00 |
|
|
|
92220140ab
|
indicate if Intel package SIMD directives are enabled
|
2023-11-27 22:20:50 -05:00 |
|
