035ca97ea1
move colname section
2022-09-10 04:53:00 -04:00
73b44c3b18
add some versionadded markers
2022-09-10 04:35:39 -04:00
f700da5ac3
remove redundant section
2022-09-10 04:24:40 -04:00
c2e1ee206b
improve format
2022-09-10 04:17:58 -04:00
9eb5d566d4
fix typos with doc references
2022-09-10 04:15:01 -04:00
f04e727d9f
document EXTRA-MOLECULE vs MOLECULE package dependency
2022-09-10 02:39:31 -04:00
99c76b84aa
Merge branch 'lammps:develop' into fortran-tinkering
2022-09-09 21:23:26 -05:00
06953bd67a
Adding none submodels, further cleaning up mixing, misc edits
2022-09-09 17:12:51 -06:00
74fea2bc70
update docs
2022-09-09 18:48:30 -04:00
ddf97461da
Merge branch 'develop' into fix-pair-dump-skip
2022-09-09 14:32:55 -06:00
b4410fa72a
Merge branch 'develop' into type-labels
2022-09-09 16:31:38 -04:00
d4bddd4295
Merge pull request #3440 from lammps/dump-step-post-minimize
...
Enforce dump snapshots on multiples of N steps in a run after minimize
2022-09-09 16:30:35 -04:00
dee0eda2f0
Merge branch 'develop' into fix-pair-dump-skip
2022-09-09 14:17:20 -06:00
3d7a31a59f
Merge branch 'lammps:develop' into mliappy_unified
2022-09-09 14:03:43 -06:00
04bdfb151b
refactor how fix latte connects to fix gcmc
2022-09-09 12:22:50 -06:00
9bff046190
fix issue with dump snapshots in a run after a minimize possibly being non-multiples of N
2022-09-09 10:28:33 -06:00
19604575a4
Update mliap docs for unified
2022-09-09 00:53:18 -06:00
ffb8b8ba97
Merge branch 'develop' into mdi-tweak
2022-09-09 00:03:39 -04:00
6ec5ca37b7
fix whitespace and apply clang-format
2022-09-08 23:40:37 -04:00
0214c35c23
Merge branch 'lammps:develop' into fortran-tinkering
2022-09-08 20:50:27 -05:00
97f8a600e7
initial doc page edits
2022-09-08 17:44:15 -06:00
80df29a736
merged in develop
2022-09-07 14:12:26 -06:00
61a7284676
fix broken formatting
2022-09-07 11:31:18 -04:00
899de2d017
Merge branch 'develop' into doc-fixes
2022-09-07 11:28:10 -04:00
039f8c712a
Update labelmap.rst
2022-09-07 01:10:03 -04:00
60adc30210
corrections, suggestions to labelmap howto
2022-09-07 00:43:26 -04:00
d7892c8ea4
Update Errors_messages.rst
2022-09-07 00:02:31 -04:00
cfcd5a625d
document type label support for Shake Bond Types
2022-09-06 23:27:03 -04:00
0dc3bccb95
clarify comment handling and parsing. document masses section.
2022-09-06 23:03:26 -04:00
b3c0253976
fix broken formatting
2022-09-06 23:02:59 -04:00
2331f6ddd4
correct label2type() function documentation
2022-09-06 22:03:27 -04:00
3a0b49b5bf
Merge branch 'develop' into type-labels
2022-09-06 19:16:07 -04:00
1d986280ce
rename variable special function to retrieve types for labels to label2type()
2022-09-06 18:56:00 -04:00
8b3c1a20a8
Removing unneeded feature
2022-09-06 10:13:59 -06:00
75e897b2fe
new utility function "utils::expand_type" to convert type labels to numeric strings
2022-09-05 05:45:31 -04:00
e1960bbb9a
streamline type label howto and remove discussions of not yet available features
2022-09-04 22:52:31 -04:00
fc738ea239
type offsets are only applied to numeric types
2022-09-04 22:12:59 -04:00
cad3cd7d8e
fix a few typos with :doc: references
2022-09-04 17:27:32 -04:00
ad8a931fe4
revise/refacor Type Label section parsing and Atoms section parsing
...
- do not ignore numeric type in Type Label sections
- refuse invalid numeric types that will overflow arrays
- check for duplicate numeric type entries or non-unique labels
- better error messages
- use Tokenizer class instead of sscanf()
2022-09-04 01:01:36 -04:00
ca6222c12b
implement utils::is_type() convenience function
2022-09-03 23:18:44 -04:00
7ecfb77e8d
implement "labelmap write" command
2022-09-03 19:52:07 -04:00
1d0db98403
Fixing merge conflicts
2022-09-03 12:35:32 -06:00
8d9adeef16
clarify comments
2022-09-03 14:13:38 -04:00
fa1584cc17
add "labelmap clear" command, update docs
2022-09-03 12:38:07 -04:00
b60f144705
more formatting/typesetting consistency
2022-09-03 04:17:22 -04:00
11a4fcec72
Merge branch 'lammps:develop' into fortran-tinkering
2022-09-02 23:57:16 -05:00
d548c02a9e
Math-related edits and code-block swaps; checkd builds for pdf and html docs
2022-09-02 17:44:45 -05:00
724a7cb554
fix typo
2022-09-02 16:42:14 -04:00
6c8750c041
Merge branch 'develop' into collected-small-changes
2022-09-02 16:41:14 -04:00
62ac080736
Conjugate gradient
2022-09-02 14:06:04 +00:00
