f05c87cd43
use proper const qualifier
2024-07-05 21:31:52 -04:00
96f2e32591
fix typo
2024-07-05 20:15:30 -04:00
61e391b449
correct check for invalid header keywords
2024-07-05 19:28:04 -04:00
b89bc47626
more thorough checks for molecule file header keywords
2024-07-05 19:10:48 -04:00
a3bacfca65
more unit tests for tokenizer functions constains() and matches()
2024-07-05 18:55:55 -04:00
6fd962e132
spelling
2024-07-05 16:44:08 -04:00
880aa40d1b
add missing header
2024-07-05 16:23:02 -04:00
dacc55b889
Prevent overflow in neighbor output
2024-07-05 16:20:28 -04:00
f0a11dbefd
also promote ndatum in MyPoolChunk class
2024-07-05 16:16:04 -04:00
caa1b4a891
promote ndatum to bigint to avoid overflows
2024-07-05 16:12:08 -04:00
8fcde04097
add a "matches()" method to the Tokenizer and ValueTokenizer classes using utils::strmatch()
2024-07-05 15:45:49 -04:00
eeaecb3ed3
macOS app bundle requires -D BUILD_TOOLS=yes
2024-07-04 15:13:06 -04:00
c0dfccdd64
add a few more flags to clang-tidy
2024-07-04 11:18:08 -04:00
da2bd44b73
modernize and reformat with clang-tidy and clang-format
2024-07-04 11:17:54 -04:00
cefe76919c
make more use of auto and thus avoid having to specify the same type twice
2024-07-04 11:12:40 -04:00
10e3595b57
separately catch exceptions thrown by new
2024-07-03 22:20:06 -04:00
a4d69878fa
update list of available sanitizers for Fedora 40 and GCC 14
2024-07-03 22:02:35 -04:00
f94b078936
use pkg-config instead of pkgconf consistently, since the latter comes with compatibility to the former
2024-07-03 21:21:35 -04:00
3385198b51
fix typo
2024-07-03 00:51:32 -04:00
993a7cce54
Merge pull request #4215 from lammps/atom-map-bug
...
Ensure atom map is reset by fix pour and fix deposit
2024-07-03 00:38:33 -04:00
56a9192cf3
Merge pull request #4212 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2024-07-02 00:46:14 -04:00
edebab9a5c
clarify possible map styles on atom_modify doc page
2024-07-01 14:57:26 -06:00
f633b03602
ensure atom map is reset by fix pour and fix deposit
2024-07-01 09:33:20 -06:00
dc07a75011
whitespace
2024-06-30 18:36:18 -04:00
d75e66dc71
add unit tests for lammps_extract_variable()
2024-06-30 18:32:37 -04:00
f8a7fc787c
correct documentation and simplify extracting vector length
2024-06-29 21:32:37 -04:00
6ad0145709
new special variable function is_timeout()
2024-06-29 04:02:33 -04:00
246698d3c2
Timer::_timeout should be double and it should be allowed to have fractions.
2024-06-29 03:43:26 -04:00
8397738978
add explanation about integrating new styles into packages
2024-06-28 18:32:58 -04:00
a8c7ebf47d
must use the "roots" communicator only on world->me == 0
...
Thanks to @joshuakempfert. See issue #4210
2024-06-28 14:17:20 -04:00
cdb4a331a6
remove INTEL package from cross-compiler config.
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It doesn't do much goos since we're not using an Intel compiler
and we are running out of capacity for auto-exported symbols
for the LAMMPS shared library (limited to 65k).
2024-06-27 06:27:58 -04:00
a74500f416
Merge pull request #4205 from akohlmey/next-release
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Update version tags for next feature release
2024-06-26 23:26:04 -04:00
d47b9c6571
cosmetic
2024-06-26 21:49:02 -04:00
e72a786a44
fix typo
2024-06-26 19:58:09 -04:00
9d94345f09
Merge branch 'develop' into next-release
2024-06-26 19:50:27 -04:00
7b70ad928f
Merge pull request #4203 from akohlmey/collected-small-changes
...
Collected small changes and bugfixes
2024-06-26 19:46:21 -04:00
14086cc9ad
add warning about memory consumption
2024-06-26 10:50:38 -04:00
25985abfc0
add version tag
2024-06-26 09:50:52 -04:00
b1d1213dfd
reformate, make small corrections, align with other doc files and use sphinx-design to make html more compact
2024-06-26 07:30:50 -04:00
252f48b2c1
Mention bonded force field primer from typelabel paper in bioFF howto
2024-06-26 07:27:11 -04:00
44b66cb56b
various documentation fixups, dedup references, wrap paragraphs, adjust underlines, add missing index
2024-06-26 07:26:03 -04:00
8173142950
Merge branch 'develop' into collected-small-changes
2024-06-26 06:16:21 -04:00
9ac821b3cb
protect against 32-bit integer overflow
2024-06-26 05:07:53 -04:00
acc28e01c3
Merge pull request #4050 from akohlmey/bioff-doc-updates
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Bio force field documentation updates
2024-06-26 04:27:33 -04:00
da2dc9a154
handle case of no LAMMPS instance or no simulation box
2024-06-26 01:30:14 -04:00
89193c8a66
expand scope of files to ignore that are created by cmake/ctest
2024-06-25 22:32:51 -04:00
ee85249ad6
update codeowners
2024-06-25 20:26:06 -04:00
8d280a73ac
small programming style updates
2024-06-25 20:21:51 -04:00
baaa9dbedd
move initializers for structs from header file to implementation, add constructors
2024-06-25 20:18:37 -04:00
e5250a76ac
apply clang-format
2024-06-25 20:07:34 -04:00
