1b58a4695b
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
fd06c20a6a
fix copy-n-paste error
2025-03-12 22:58:33 -04:00
f158b5195e
add explanation for "did not assign all atoms"
2025-03-12 22:51:29 -04:00
5dff36aa43
apply clang-format
2024-07-31 06:49:55 -04:00
c2b91ccc8a
better documention and error checking for 2d general triclinic
2024-04-08 10:43:20 -06:00
905ceb98f1
merge in current develop
2024-04-05 09:36:29 -06:00
b01efd96a5
add missing link and expand docs for Unknown identifier in data file error
2024-03-26 23:27:44 -04:00
dbdcfc5c97
Merge branch 'develop' into general-triclinic
...
# Conflicts:
# src/atom.cpp
2024-02-06 19:21:50 -05:00
17f869bf5e
fix issues with reading and writing data files for systems without atom IDs
2024-01-31 20:20:35 -05:00
c172dceb9f
white space update
2023-12-05 16:05:07 -07:00
2cbb6a634e
merge with upstream version
2023-12-05 16:00:32 -07:00
ae4b65430a
clarify rules for reading multiple data files with read_data
2023-12-05 15:58:40 -07:00
45372937db
loads of whitespace fixes
2023-12-01 14:52:47 -05:00
612a919e93
more work on read_data and doc pages
2023-11-06 16:56:33 -07:00
1c4ab13f01
merge with current develop
2023-10-20 13:31:32 -06:00
5a455c5e3a
remove redundant calls to fmt::format() from calls to error->one/all() and utils::logmesg()
2023-09-26 23:56:51 -04:00
c7e794146f
initial support for write_data
2023-09-13 10:03:05 -06:00
dec245c67b
support for other vector fields in read_data
2023-09-13 09:29:56 -06:00
d6d65f001a
enforce atom z coords = 0.0 for 2d simulations
2023-09-06 09:04:10 -06:00
1ed8dd6906
add general triclinic options to dump custom
2023-09-04 15:26:55 -06:00
57f6526e53
code cleanup
2023-09-02 18:45:37 -06:00
7462439b5d
mods to change_box
2023-09-01 12:15:51 -06:00
db72d4b73a
add general tri options to read and write data commands and Domain class
2023-08-31 14:34:37 -06:00
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
