babec093ca
Merge branch 'develop' into strip-style-suffix
2022-12-14 13:45:59 -05:00
fe7b489149
Merge pull request #3550 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2022-12-13 18:26:28 -05:00
dd7a39b702
add missing entry to table
2022-12-13 09:22:02 -05:00
62a1cf5a84
provide backward compatible URLs to reduce 404 errors on www.lammps.org
2022-12-13 05:28:28 -05:00
aed6eb0947
fix typo
2022-12-10 09:59:49 -05:00
2421f9098c
Merge pull request #3517 from akohlmey/document-style-flags
...
Provide more and updated details about implementing new styles in LAMMPS
2022-12-10 09:59:01 -05:00
34449fc47c
fix typo and reformat
2022-12-07 20:41:33 -05:00
08129bfc00
Merge branch 'develop' into collected-small-changes
2022-12-05 12:40:28 -05:00
31ca8fbbed
Merge pull request #3449 from cesmix-mit/pod
...
ML potentials with proper orthogonal descriptors
2022-12-05 12:29:13 -05:00
be17106ecf
Merge branch 'develop' into collected-small-changes
2022-12-05 07:02:13 -05:00
0c238d179d
Merge pull request #3544 from robeme/electrode
...
Electrode package update
2022-12-04 20:01:18 -05:00
e67bec6b2f
use consistent pygments language tags
2022-12-04 16:59:17 -05:00
d49840e8d5
rename doc file for all electrode fixes to fix_electrode.rst
2022-12-04 16:10:02 -05:00
a96d4101ea
small doc updates, add version tags, rewrap paragraphs
2022-12-04 16:07:32 -05:00
b61b432078
update fitpod doc
2022-12-02 17:42:49 -05:00
6ef59196cf
Update the description of the fitting in the fitpod doc
2022-12-02 10:43:01 -05:00
792635d1a9
address spelling issues
2022-12-02 10:42:40 -05:00
25748781e2
Update doc for the regularization parameter as an optional input
2022-12-02 10:33:04 -05:00
5b42b607d9
add precision parameter keyword to docs
2022-12-01 23:26:55 -05:00
1d957d2c71
convert keyword lists in fitpod docs to proper tables
2022-12-01 08:49:54 -05:00
05669fd7ed
whitespace
2022-12-01 00:32:13 -05:00
bf07ccba77
Update documentation
2022-12-01 00:11:21 -05:00
736f545bad
move install instructions for ML-POD into the correct place
2022-11-30 19:56:29 -05:00
4badeabd55
add versionadded tag
2022-11-30 19:56:02 -05:00
479e5ca862
Merge branch 'develop' into document-style-flags
2022-11-30 13:57:45 -05:00
e1d31a5633
Merge branch 'develop' into pod-updates
2022-11-30 13:47:40 -05:00
5900c8a06d
rewrap paragraphs
2022-11-30 13:41:42 -05:00
cd4d6261e2
spelling
2022-11-30 13:34:42 -05:00
e5b1b29912
Merge branch 'develop' into pod-updates
2022-11-30 13:25:32 -05:00
72140e2608
Merge branch 'develop' into collected-small-changes
2022-11-30 08:52:13 -05:00
dcf68bbf59
Update doc to reflect a change in the pair style name
2022-11-29 20:20:42 -05:00
748ba7f6f5
fix broken link and clarify
2022-11-28 15:53:31 -05:00
e84a80e58c
Update Developer_code_design.rst
2022-11-28 13:42:11 -07:00
d5da179afc
correct docs for compute pair/local dx/dy/dz to reflect the code behavior
2022-11-28 14:12:30 -05:00
9b00d455b3
whitespace
2022-11-28 14:05:03 -05:00
9ba759bdd7
fix sphinx formatting issue
2022-11-28 14:00:26 -05:00
e2fa4a978b
reformat changes
2022-11-28 10:44:19 -07:00
cf0ff1614e
merged 3 doc pages for reset_atoms command
2022-11-28 10:32:53 -07:00
0f216b5830
whitespace
2022-11-28 11:41:37 -05:00
e78ee616c3
update fitpod documentation
2022-11-28 11:08:50 -05:00
3b56d5e9b1
Update for documentation, change percentage to fraction, and fix some printing issues in fitpod_command
2022-11-28 11:03:18 -05:00
a3f1c25537
Merge branch 'develop' into merge-develop
2022-11-28 09:16:50 +01:00
45c2d1f45d
fix typo and improve wording
2022-11-27 23:41:10 -05:00
9958c9dfd7
update documentation
2022-11-27 23:46:00 +00:00
ee5b021c57
Update MLPOD's documentation and changed example folder name from pod to mlpod
2022-11-27 11:14:21 -05:00
878b8a8a13
better argument checking with threebody off, disallow invalid uses
...
this now reads the potential file only on the first pair_coeff command
and also creates the element to atom type map then. all following
pair_coeff commands must be consistent. LAMMPS will stop if not.
we also need to explicity assign setflag and must not have it reset
when creating the mappings.
2022-11-25 15:37:06 -05:00
e36a360891
error out when reduced units are used with fix ipi or fix pimd
2022-11-24 13:17:11 -05:00
4adf3708d4
add strip_style_suffix utility function
2022-11-24 11:50:21 -05:00
242cc5f993
error out when reduced units are used with fix ipi or fix pimd
2022-11-24 10:14:09 -05:00
4ba604fd37
Merge branch 'collected-small-changes' into reset-command
2022-11-23 13:38:40 -05:00
