2b84cd0524
Add files via upload
2024-07-02 14:47:48 -07:00
44ff2698c5
Delete examples/log.ctip
2024-07-02 14:47:12 -07:00
b6a007b769
Delete examples/in.ctip
2024-07-02 14:47:01 -07:00
a170ecc202
Delete examples/data.ctip
2024-07-02 14:46:49 -07:00
567d492121
Delete examples/NiO.eam.fs
2024-07-02 14:46:35 -07:00
ba675c0806
Delete examples/NiO.ctip
2024-07-02 14:46:20 -07:00
b98b82fb09
Create in.ctip
2024-07-02 14:45:34 -07:00
6dd47fbbb0
Add files via upload
2024-07-02 14:40:26 -07:00
5bd4b92826
Merge branch 'lammps:develop' into ctip
2024-07-02 14:39:24 -07:00
56a9192cf3
Merge pull request #4212 from akohlmey/collected-small-changes
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Collected small changes and fixes
2024-07-02 00:46:14 -04:00
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
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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
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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
e3fb1f24bd
Merge branch 'develop' into collected-small-changes
2024-06-25 19:41:45 -04:00
0b0ec155ca
whitespace
2024-06-25 19:40:07 -04:00
03695ac9b1
remove temporary files
2024-06-25 19:39:48 -04:00
3323e45372
Merge pull request #4168 from cesmix-mit/kokkospod
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New features for the ML-POD package
2024-06-25 19:35:08 -04:00
b69e7e03fd
small fix
2024-06-25 19:07:59 -04:00
116ac85a34
use consistent method to silence compiler warnings about unused parameters
2024-06-25 19:07:50 -04:00
b62a05a147
fix up garbled references to other doc pages
2024-06-25 19:06:23 -04:00
8e4ffdc84e
update docs for fully integrating utils::bounds_typlabel() function
2024-06-25 18:23:07 -04:00
5cbe85ecf1
remove redundant error argument (accessible through lmp)
2024-06-25 18:19:41 -04:00
fcba5ee3c9
silence compiler warnings and apply clang-format
2024-06-25 15:01:17 -04:00
fd2eab9924
Remove commented out code
2024-06-25 14:53:05 -04:00
94742c043c
Merge branch 'kokkospod' of https://github.com/cesmix-mit/lammps into kokkospod
2024-06-25 14:43:02 -04:00
1892ee35d4
remove printf or replace it with utils:logmsg
2024-06-25 14:42:57 -04:00
