afa44e931b
Fixed log file name issues, ignored log files that don't give thermo ouput as normally expected
2024-07-16 14:46:13 -05:00
44edc61a00
Fixed issues with log file names with overlapping patterns (e.g. log.10Jan22.abcfire.* and log.10Jan22.neb.sivac.abcfire.*)
2024-07-16 13:16:23 -05:00
f83b82f04f
Handled more cases
2024-07-12 23:59:17 -05:00
e0a0c94c6e
Prepared for multiprocessing, maybe using separate input lists for different run_tests.py is sufficient
2024-07-11 00:04:26 -05:00
00f214f323
Added the --dry-run option to print statistics for the LAMMPS build and examples folder only
2024-07-10 11:35:23 -05:00
d875c5bb0f
Updated README
2024-07-09 09:02:44 -05:00
17b2282a1e
Merge branch 'upstream' into regression-tests
2024-07-09 08:24:46 -05:00
a72cffd198
Changed indentation
2024-07-09 08:22:37 -05:00
170c12d5df
Handled error runs where log.lammps is not created (e.g. using more MPI procs than the number of physical CPUs)
2024-07-08 17:19:57 -05:00
0b3de48ef0
Added the config file for kokkos testing and enabled logging for the output of the failed runs
2024-07-08 16:32:45 -05:00
c7d729e3d6
Allowed to skip a list of input scripts as specified in the config file
2024-07-08 15:52:49 -05:00
4746fe74ed
Allowed to specify tolerances for individual input scripts, overriding the global values
2024-07-05 09:37:06 -05:00
993a7cce54
Merge pull request #4215 from lammps/atom-map-bug
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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
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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
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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
