5a455c5e3a
remove redundant calls to fmt::format() from calls to error->one/all() and utils::logmesg()
2023-09-26 23:56:51 -04:00
a6767c85b0
apply clang-format
2023-08-04 12:11:59 -04:00
e9a06a0654
correct and reformat error messages for short reads
2023-06-22 11:49:56 -04:00
63c86ccc61
write out and check for unit settings marker in data files
2023-03-31 08:10:50 -04:00
01c03bddf6
improve style mismatch warning messages in read_data
2023-03-07 15:27:29 -05:00
04d3032914
improve error messages
2023-03-01 20:41:13 -05:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
d572d8f051
avoid sprintf() through C++ features and libfmt
2023-01-07 15:47:46 -05:00
090a4a69b9
Merge pull request #3561 from lammps/map_ghost_bug
...
Fix bug when atoms are added after run
2022-12-22 12:27:56 -05:00
3e26056228
warn about growing the box with read_data add messing up coordinates
2022-12-16 22:17:56 -05:00
85ac3ac98b
Also need to clear atom map
2022-12-16 09:42:06 -07:00
9e5b419e4e
Fix bug when atoms are added after run
2022-12-16 08:33:26 -07:00
01a54723d7
more iwyu updates
2022-12-11 23:40:31 -05:00
442eeb9f52
support special case where number of data lines from fix is number of added atoms
2022-11-19 14:06:16 -05:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
7e6bd892ed
apply clang-format
2022-09-10 03:29:32 -04:00
2e6526b8f7
log labelmap reading from data file and improve error messages
2022-09-09 06:11:22 -04:00
3b6a06fcf5
small behavior tweaks for inputs without labelmap, add warnings about type offsets
2022-09-06 18:18:44 -04:00
a7d4d819ef
update error handling for read_data command
2022-09-04 16:15:13 -04:00
26e1b7c44d
add UTF-8 substitution and detection
2022-09-04 06:45:11 -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
50256d6bec
fix initialization issues
2022-09-03 10:48:36 -04:00
2eca1eecdc
initialize LabelMap class through constructor, properly wipe out old data
2022-09-03 10:39:55 -04:00
4b842d52e6
Merge branch 'develop' into type-labels
2022-08-22 10:45:48 -04:00
92c9614429
Merge branch 'develop' into refactor-find-xxx
...
# Conflicts:
# src/atom.h
# src/compute_centroid_stress_atom.cpp
2022-08-17 15:48:26 -04:00
f592e3184e
simplify Molecule::check_attributes()
2022-08-13 16:56:53 -04:00
a4faa3aced
modernize using get_fix_by_id()
2022-08-13 01:49:00 -04:00
363b80f85c
begin unfeaturing multiple label maps feature
2022-08-09 01:01:31 -04:00
f9717049b1
Merge branch 'develop' into type-labels
2022-08-08 17:16:50 -04:00
97fab45f7e
Merge branch 'develop' into amoeba-ak
2022-05-28 05:24:02 -04:00
f0f6660050
join lines
2022-05-26 12:15:27 -04:00
929734ce45
Merge remote-tracking branch 'github/develop' into amoeba-ak
...
# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
2022-04-28 20:08:18 -04:00
13664a0185
add utility to print url with pointer to error message
2022-04-22 05:25:50 -04:00
f8f2b9542e
sync with current develop
2022-04-18 17:29:23 -06:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
39b316729b
use auto type when assigning from cast or using new
2022-04-10 18:16:36 -04:00
f3fa04ae0a
bugfix
2022-03-30 15:01:03 -04:00
999c880dfd
simplify parsing numbers and reduce usage of BIGINT_FORMAT
2022-03-30 07:12:25 -04:00
e13a70ad2f
Merge branch 'develop' into type-labels
2022-03-23 01:08:35 -04:00
bbe065e649
initial version of fix pitorsion
2022-03-09 15:37:19 -07:00
844ea0ab8e
UB testing
2022-03-08 15:37:16 -07:00
3bc91386a0
apply include statement updates suggested by running IWYU
2022-02-13 19:39:15 -05:00
4104353d7a
plug memory leak
2022-01-20 16:55:59 -05:00
9efa2369dd
join wrapped strings
2021-12-31 14:34:24 -05:00
c17a183816
do error checking already in read_data code
2021-12-31 14:34:09 -05:00
863de683ee
do not shadow "natoms" class member
2021-12-31 13:43:56 -05:00
83a978d69b
error messages
2021-12-07 23:32:14 -05:00
ee9ea4f80f
whitespace
2021-12-06 23:08:30 -05:00
