|
|
feec9673d8
|
Fixed html and spelling warnings
|
2020-07-03 14:03:00 -06:00 |
|
|
|
9d0aee7426
|
Added doc page for compute mliap and updated examples
|
2020-07-03 13:43:51 -06:00 |
|
|
|
28bbb6afbc
|
Doc page for compute mliap
|
2020-07-02 17:09:10 -06:00 |
|
|
|
db4cb2cb4f
|
Merge pull request #2097 from jibril-b-coulibaly/patch-1
Correct ghost atoms bug in fix adapt
|
2020-06-24 20:31:58 -04:00 |
|
|
|
a7d2b792a8
|
Merge branch 'master' into test-updates
|
2020-06-24 17:25:55 -04:00 |
|
|
|
3525d1f104
|
simplify suppression handling by creating a custom local file
|
2020-06-24 13:35:36 -04:00 |
|
|
|
57538fb91c
|
add leak sanitizer option
|
2020-06-24 13:34:47 -04:00 |
|
|
|
f1532e6545
|
fix a couple more spelling errors
|
2020-06-24 10:12:54 -04:00 |
|
|
|
63eab6e6d8
|
Merge branch 'master' into patch-1
|
2020-06-24 10:09:05 -04:00 |
|
|
|
f719803e9a
|
correct typos in fix_adapt documentation
|
2020-06-23 16:17:59 -05:00 |
|
|
|
47ebd8a3d9
|
implement mass keyword to turn off/on change in rmass when diameter is changed
|
2020-06-23 12:48:57 -05:00 |
|
|
|
fc090c22f4
|
fix typo
|
2020-06-22 22:24:06 -04:00 |
|
|
|
132afb32f4
|
add note about dependency on SNAP in the MLIAP overview page
|
2020-06-22 19:46:44 -04:00 |
|
|
|
6e714fec42
|
fix underline
|
2020-06-22 13:40:30 -04:00 |
|
|
|
1f3c3bfb3c
|
snap is listed twice
|
2020-06-22 13:30:54 -04:00 |
|
|
|
8eb6c2e037
|
Merge branch 'mliap' of github.com:athomps/lammps into mliap
|
2020-06-22 11:40:22 -04:00 |
|
|
|
743a14aea0
|
Fixed incomplete documentation entries for mliap
|
2020-06-22 09:35:16 -06:00 |
|
|
|
233b56105a
|
Merge branch 'master' into mliap
|
2020-06-22 11:24:49 -04:00 |
|
|
|
bbd9af0d6f
|
Fixed a few minor problems
|
2020-06-22 09:11:38 -06:00 |
|
|
|
10ace11c0b
|
Fixed spelling and false positives
|
2020-06-21 21:10:03 -06:00 |
|
|
|
9238c2a624
|
Finished first version of MLIAP package
|
2020-06-21 19:57:08 -06:00 |
|
|
|
f5a31fefdc
|
Merge pull request #2171 from athomps/orientorder-components-parity
Switched the sign of spherical harmonics for m odd
|
2020-06-19 18:46:15 -04:00 |
|
|
|
5148834d23
|
Merge pull request #2162 from akohlmey/collected-small-changes
Collected small changes
|
2020-06-19 17:07:07 -04:00 |
|
|
|
b218fc44da
|
Merge branch 'master' of https://github.com/lammps/lammps into orientorder-components-parity
|
2020-06-19 14:32:00 -06:00 |
|
|
|
4a2ab6d2f3
|
mods to fix adapt and doc pages for restarting
|
2020-06-19 12:48:06 -06:00 |
|
|
|
c7874fca86
|
Switched the sign of spherical harmonics for m odd
|
2020-06-19 12:18:11 -06:00 |
|
|
|
b83fab92bf
|
document coding style and sanitizing options
|
2020-06-18 13:35:07 -04:00 |
|
|
|
77f6fecc86
|
Merge pull request #1971 from charlessievers/chem_snap
Chemical specificity for SNAP
|
2020-06-18 10:11:15 -04:00 |
|
|
|
27912754c4
|
Merge branch 'master' into collected-small-changes
|
2020-06-17 21:18:29 -04:00 |
|
|
|
8a93c84e74
|
make formatting consistent with lj/cut
|
2020-06-17 15:03:36 -04:00 |
|
|
|
9d74984144
|
Fix whitespace
|
2020-06-16 07:20:09 -04:00 |
|
|
|
ae435536f3
|
use index style variables instead of equal style variable to allow overriding them
|
2020-06-16 05:13:16 -04:00 |
|
|
|
5e238b2cf4
|
Merge branch 'master' into chem_snap
|
2020-06-16 05:06:11 -04:00 |
|
|
|
ba26b2f71f
|
Update false positives and fix typos
|
2020-06-15 17:24:47 -07:00 |
|
|
|
30100d33c6
|
get rid of tabs and trailing whitespace
|
2020-06-15 17:37:45 -04:00 |
|
|
|
ac87f1763c
|
Merge remote-tracking branch 'refs/remotes/origin/chem_snap' into chem_snap
|
2020-06-15 12:22:11 -07:00 |
|
|
|
c987dfb2c9
|
Merge pull request #2156 from akohlmey/collected-small-changes
Collected changes for the next patch release
|
2020-06-15 14:40:27 -04:00 |
|
|
|
e083416dd8
|
Merge pull request #2159 from akohlmey/potential-unit-tag
Add a units consistency check by adding a UNITS: tag to potential files.
|
2020-06-15 13:55:20 -04:00 |
|
|
|
9aee8d41bd
|
Merge branch 'master' into collected-small-changes
|
2020-06-15 12:12:45 -04:00 |
|
|
|
b3a99f3165
|
add and document new "download" preset
|
2020-06-14 19:50:14 -04:00 |
|
|
|
5d3f67dff4
|
Tweaked formulae for K
|
2020-06-14 13:25:11 -06:00 |
|
|
|
8736565977
|
document the use and generation of "DATE:" and "UNITS:" tags
|
2020-06-14 14:41:04 -04:00 |
|
|
|
5abfcde3f7
|
make subheaders and typesetting more consistent
|
2020-06-14 12:41:19 -04:00 |
|
|
|
083fe85b68
|
import updates to the manual from the progguide branch
|
2020-06-14 11:25:02 -04:00 |
|
|
|
9dec9314a2
|
Polished the doc files a bit
|
2020-06-13 19:20:30 -06:00 |
|
|
|
30aa4bf454
|
Added chemsnap keywords and upgraded equations to mathjax
|
2020-06-13 17:55:45 -06:00 |
|
|
|
497e30af82
|
fully integrate and update USER-MESONT docs. Add notes about C++ pair style and download of potential files
|
2020-06-12 09:02:56 -04:00 |
|
|
|
cf359dede2
|
Merge pull request #2139 from akohlmey/fetch-potentials
Add feature to transparently download external potential files when packages are enabled
|
2020-06-12 06:28:42 -04:00 |
|
|
|
d61d8899ff
|
Merge branch 'fetch-potentials' into feature-cnt
|
2020-06-12 05:54:45 -04:00 |
|
|
|
cf5c748fb4
|
Merge branch 'master' into feature-cnt
|
2020-06-12 05:53:17 -04:00 |
|
