f956530f0d
add labelmap tests for bonds/angles/dihedrals/impropers
2022-09-04 17:51:06 -04:00
c7ab8e160a
fix logic bug
2022-09-04 17:43:20 -04:00
cad3cd7d8e
fix a few typos with :doc: references
2022-09-04 17:27:32 -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
81b0cec887
improve death tests
2022-09-03 20:26:38 -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
d43051d07c
allow '#' character in type labels. support also when reading Atoms section
2022-09-03 16:48:39 -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
849b41f67a
more basic tests
2022-09-03 11:47:16 -04:00
e7916a7e18
improve error message
2022-09-03 11:47:06 -04:00
e43a8ac8c3
add basic unit tests for labelmap command
2022-09-03 11:14:01 -04:00
5772547a68
improve input error handling
2022-09-03 11:13:47 -04:00
50256d6bec
fix initialization issues
2022-09-03 10:48:36 -04:00
2307436b76
improve flow of control and remove redundant checks
2022-09-03 10:40:17 -04:00
2eca1eecdc
initialize LabelMap class through constructor, properly wipe out old data
2022-09-03 10:39:55 -04:00
fc67df3b5f
fix memory management bug
2022-09-03 10:38:31 -04:00
b60f144705
more formatting/typesetting consistency
2022-09-03 04:17:22 -04:00
b4eb3e8156
support paths with blanks and avoid race condition when updating potentials
2022-09-03 03:56:58 -04:00
11a4fcec72
Merge branch 'lammps:develop' into fortran-tinkering
2022-09-02 23:57:16 -05:00
8121ec023a
fix trailing whitespace
2022-09-02 22:00:04 -04:00
ffff660dd2
improve error messages on fix_nve_limit
2022-09-02 21:49:55 -04:00
1f813a5eae
improve error message on fix_nve_noforce
2022-09-02 21:47:56 -04:00
54d78e2f8e
improve error messages on fix_nve_sphere
2022-09-02 21:46:28 -04:00
40b1b1c482
support paths with blanks and avoid race condition when updating potentials
2022-09-02 21:37:46 -04:00
d6d6238d9f
improve error message for fix_nve
2022-09-02 21:29:30 -04:00
d548c02a9e
Math-related edits and code-block swaps; checkd builds for pdf and html docs
2022-09-02 17:44:45 -05:00
9928d41233
Merge branch 'lammps:develop' into doc-fixes
2022-09-02 16:12:34 -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
d65a6b9404
make procedure to replace downloaded potential file atomic
2022-09-02 13:00:29 -04:00
51a4819bfc
Fixed an illegal preprocessor issue.
2022-09-02 11:42:30 -04:00
f9c49620b3
add minimization support
2022-09-02 09:38:24 -06:00
0783a0564f
pair_pace_extrapolation.cpp:
...
- remove unused variables (gamma lo/up bounds)
fix_pair.h/cpp: add modify_param method for "fix_modify pair Nevery" that updates "nevery" variable
2022-09-02 14:49:04 +02:00
48b086b717
protect potential file download against paths with blanks
2022-09-02 08:04:11 -04:00
b170ab056b
properly link SPH and MACHDYN user guide PDFs from manual
2022-09-02 06:22:35 -04:00
ff10b2bc26
modernize accessors and error handling in fixes box/relax and spring/chunk
2022-09-02 05:42:35 -04:00
