8775e8cc14
improve error message for general atomID and atom type check
2022-09-09 00:40:58 -04:00
11eae03679
Merge branch 'collected-small-changes' into dielectric-force-tests
2022-09-09 00:05:41 -04:00
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
dbbb858e3b
Merge branch 'mdi_update' into mdi-tweak
2022-09-08 23:37:05 -04:00
8f2ac43487
set suffix flag
2022-09-08 23:25:02 -04:00
1b0865d180
fix bug preventing correct energy & virial tallying
2022-09-08 23:25:02 -04:00
61e402de42
increase regexp matching pattern size
2022-09-08 23:25:01 -04:00
cfc8137d2d
add check to atom style dielectric code so it will only run with dielectric pair styles
2022-09-08 23:24:56 -04:00
1cd47b762b
Update MDI plugin code
2022-09-09 02:28:06 +00:00
0214c35c23
Merge branch 'lammps:develop' into fortran-tinkering
2022-09-08 20:50:27 -05:00
1fe8354c20
must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list
2022-09-08 21:46:13 -04:00
ad05300d25
free memory
2022-09-08 17:27:53 -06:00
d8f211c05d
allow fix latte to exclude atoms in a group
2022-09-08 17:15:23 -06:00
d434031200
Merge branch 'develop' into dielectric-force-tests
2022-09-08 16:21:27 -04:00
0c7887f4db
add check for triclinic box compatibility
2022-09-08 13:06:09 -06:00
d2587cd45e
print an error if the filename before '*' is too long for the regex matcher
2022-09-07 21:06:01 -04:00
c3af05c4fb
extend the length to which the regex matcher checks strings to 256 chars.
2022-09-07 20:47:01 -04:00
80df29a736
merged in develop
2022-09-07 14:12:26 -06:00
97717d7cba
update parser for label2type() function with better argument checking and handling of ',' in labels
2022-09-07 15:36:46 -04:00
19ed438fd6
Merge pull request #3428 from akhlakm/improve-errors
...
Improve error messages for fix nve commands
2022-09-07 11:23:23 -04:00
157acbacba
Merge pull request #3433 from rohskopf/multi-element-pytorch
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Update ML-IAP multi-element PyTorch models
2022-09-06 21:53:20 -04:00
3a0b49b5bf
Merge branch 'develop' into type-labels
2022-09-06 19:16:07 -04:00
55f97e5fbc
whitespace
2022-09-06 19:15:18 -04:00
1d986280ce
rename variable special function to retrieve types for labels to label2type()
2022-09-06 18:56:00 -04:00
3b6a06fcf5
small behavior tweaks for inputs without labelmap, add warnings about type offsets
2022-09-06 18:18:44 -04:00
8b3c1a20a8
Removing unneeded feature
2022-09-06 10:13:59 -06:00
dcf6bca3ad
Output model loading statements on one proc
2022-09-06 08:19:05 -06:00
35dfffdaf9
Merge branch 'fix-pair-dump-skip' into feature/pace-al
2022-09-05 18:12:14 +02:00
1a5a509c1d
add typelabel support for Shake Bond Types section in molecule files
2022-09-05 10:28:00 -04:00
4f3f2412fb
replace Input::readtype() with utils::expand_type()
2022-09-05 06:16:18 -04:00
75e897b2fe
new utility function "utils::expand_type" to convert type labels to numeric strings
2022-09-05 05:45:31 -04:00
e0b6ae77d3
update parser for bonded topology data
2022-09-04 22:13:23 -04:00
fc738ea239
type offsets are only applied to numeric types
2022-09-04 22:12:59 -04:00
c376d72158
update parsing for Types section in molecule files
2022-09-04 17:52:31 -04:00
c7ab8e160a
fix logic bug
2022-09-04 17:43:20 -04:00
a7d4d819ef
update error handling for read_data command
2022-09-04 16:15:13 -04:00
14871facf2
accept type labels in Masses section of data file
2022-09-04 07:08:16 -04:00
8ad949a995
avoid extra char * to std::string conversion
2022-09-04 07:07:55 -04:00
26e1b7c44d
add UTF-8 substitution and detection
2022-09-04 06:45:11 -04:00
34104bbbe9
enable clang-format
2022-09-04 05:40:19 -04:00
3dc7b7e0b3
update parsers for bond topology data in data files
2022-09-04 05:27:29 -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
389c87ab7e
apply utils::is_type() to labelmap command
2022-09-03 23:26:56 -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
bb45137b1a
small tweaks to support type labels with single and double quotes. add tests
2022-09-03 19:04:24 -04:00
71970858cf
Updating error messages, small changes to doc
2022-09-03 16:44:21 -06:00
b143f87d10
bugfix
2022-09-03 18:12:22 -04:00
edfac129a1
Fixing estimated r0 on restart, other small edits
2022-09-03 15:33:29 -06:00
