b6d11b5902
document GSL dependency and provide build instructions for RHEO package
2024-07-03 19:07:19 -04:00
96d58bb03e
automatically set include/libs flags for GSL, if pkg-config is available
2024-07-03 18:32:42 -04:00
feba9640af
not needed anymore
2024-07-03 18:22:27 -04:00
e1232af867
Missing flag and changing dependencies
2024-07-03 16:12:17 -06:00
9b52888e53
Adding RHEO dependency to cmake
2024-07-03 15:53:38 -06:00
ece17cf56f
Adding rheo make support
2024-07-03 15:30:33 -06:00
17d736c0f9
Merge branch 'develop' into electrode
2024-07-03 15:17:43 -04:00
01502f70a4
print warnings only on MPI rank 0
2024-07-03 15:16:08 -04:00
33490fc402
align with other similar tests in LAMMPS
2024-07-03 15:09:25 -04:00
1f02178263
make exclusion more specific
2024-07-03 09:32:37 -04:00
66552d80da
Merge branch 'develop' into rheo
2024-07-03 03:42:44 -04:00
0a6fd5b097
get rid of some evil tabs
2024-07-03 03:41:57 -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
4b8f961098
Updating headers
2024-07-02 14:00:37 -06:00
ad4573e4f6
add fourth term
2024-07-02 11:08:05 -06:00
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
b8360631e1
Fix typos and add TF definitions to fix_electrode.rst
2024-07-01 10:35:54 +02:00
49c84dbe1e
Bugfix virial with fix electrode
2024-07-01 10:05:28 +02:00
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
d5c90eebfd
Flipping doc reference name
2024-06-28 17:27:13 -06:00
1326592f23
Proofing RHEO package
2024-06-28 17:07:23 -06:00
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
6a8e7b4d70
update variables, templates, kk types
2024-06-27 22:56:12 -06:00
d7da58752b
update commands, zero functors
2024-06-27 22:54:00 -06:00
62d564f81a
add hybrid kk for angle, dihedral, improper styles
2024-06-27 22:49:03 -06:00
4fd14f4e1c
update install actions
2024-06-27 22:44:25 -06:00
9fef3b68e0
update deallocate, suffix flags
2024-06-27 22:36:15 -06:00
0de8192a9b
add kokkosable variable
2024-06-27 22:31:59 -06:00
3c0eaf6870
Moving stress calculation to rheo/prop/atom
2024-06-27 16:57:53 -06:00
cdb4a331a6
remove INTEL package from cross-compiler config.
...
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
4bb71195aa
Allow NULL for eta in fix electrode
2024-06-26 12:08:45 +02:00
