|
|
d23b8aa17f
|
try to work around macOS issue
|
2024-09-18 23:29:49 -04:00 |
|
|
|
4eb1b1f606
|
clarify docs
|
2024-09-18 23:14:27 -04:00 |
|
|
|
42bcc43ece
|
add missing line in Install.sh file
|
2024-09-18 20:22:17 -04:00 |
|
|
|
d909b205c7
|
update docs for building the RHEO package
|
2024-09-18 20:14:43 -04:00 |
|
|
|
1ac9f0801c
|
update build support for using LAPACK with RHEO instead of GSL
|
2024-09-18 19:55:59 -04:00 |
|
|
|
b16b683cb4
|
replace calls to GSL with calls to LAPACK
|
2024-09-18 19:26:00 -04:00 |
|
|
|
9f867b5f54
|
add LAPACK functions for matrix inversion via Cholesky decomposition
|
2024-09-18 19:13:37 -04:00 |
|
|
|
805c2ae131
|
Merge pull request #4326 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2024-09-17 08:48:46 -04:00 |
|
|
|
6503f297d4
|
support angle style hybrid with fix adapt
|
2024-09-16 21:21:20 -04:00 |
|
|
|
47bb1a8748
|
update unit test
|
2024-09-16 21:04:22 -04:00 |
|
|
|
516d988deb
|
update fix adapt docs
|
2024-09-16 20:59:04 -04:00 |
|
|
|
5d40a9640d
|
add support for bond style hybrid to fix adapt
|
2024-09-16 20:49:44 -04:00 |
|
|
|
11365e7b2e
|
add extract method to bond style harmonic/shift
|
2024-09-16 20:48:41 -04:00 |
|
|
|
804aa4ee85
|
improve error message
|
2024-09-16 20:38:50 -04:00 |
|
|
|
80cd9ace57
|
remove documentation check (for now)
|
2024-09-16 01:07:38 -04:00 |
|
|
|
4a9b7b1ba7
|
fix typo
|
2024-09-16 00:59:43 -04:00 |
|
|
|
f8eac87724
|
make programming style check and doc info check a github action
|
2024-09-16 00:56:09 -04:00 |
|
|
|
44d86c378b
|
relax epsilon or mark unstable based on test results on non-x86 architectures
|
2024-09-16 00:34:28 -04:00 |
|
|
|
8c4e67c10b
|
add concurrency group feature to unit test workflows, too.
|
2024-09-14 06:07:07 -04:00 |
|
|
|
79fbd46bd9
|
try out concurrency group feature on quick regression as suggested by @junghans
|
2024-09-14 06:04:35 -04:00 |
|
|
|
1587473ab5
|
fix comparison for missing arguments when using wildcards
|
2024-09-14 05:11:51 -04:00 |
|
|
|
bdca275f10
|
correct indexing when filling lmp_firstneigh array
|
2024-09-14 02:25:03 -04:00 |
|
|
|
fe8611bfc8
|
sync author info with LAMMPS home page
|
2024-09-13 22:55:05 -04:00 |
|
|
|
92bd9fc161
|
fix linking a URL and fix spelling
|
2024-09-13 02:20:26 -04:00 |
|
|
|
1adaab80aa
|
make certain values for LAMMPS variables are initialized
|
2024-09-13 00:11:13 -04:00 |
|
|
|
2995cb76ae
|
Merge pull request #4324 from rbberger/cmake_optional_docenv
Make CMake Doc build docenv optional
|
2024-09-12 17:57:45 -04:00 |
|
|
|
9339da075b
|
Merge pull request #4299 from evoyiatzis/patch-3
Allow the definition of point in region plane using variables
|
2024-09-12 17:52:30 -04:00 |
|
|
|
18f1d32f8e
|
Apply suggestions from code review
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
|
2024-09-12 09:00:55 -06:00 |
|
|
|
0ebd4f5ddb
|
Make CMake Doc build docenv optional
|
2024-09-11 21:33:07 -06:00 |
|
|
|
fcbc37d5a4
|
Merge pull request #4321 from akohlmey/collected-small-fixes
Collected small changes and fixes
|
2024-09-11 13:07:02 -04:00 |
|
|
|
e8184e63a5
|
create dummy output files to prevent test job failures
|
2024-09-11 09:15:05 -04:00 |
|
|
|
c3a62833c7
|
update
|
2024-09-11 06:54:06 -04:00 |
|
|
|
9f2bc30ba6
|
rename source files to be consistent with naming conventions
|
2024-09-11 06:46:51 -04:00 |
|
|
|
6b2a47d9c6
|
fix typo
|
2024-09-11 06:34:15 -04:00 |
|
|
|
4b7045d9ba
|
Merge remote-tracking branch 'github/develop' into collected-small-fixes
|
2024-09-11 00:31:46 -04:00 |
|
|
|
16b19c71c1
|
Merge pull request #4207 from stanmoore1/kk_reaxff_overflow
Fix integer overflow for large QEq systems with KOKKOS package
|
2024-09-11 00:31:01 -04:00 |
|
|
|
0f4aedaf39
|
Merge pull request #4318 from weinbe2/bugfix/reaxff-bond-int-overflow
Fixes to ReaxFF/Kokkos integer overflow issues for bond tables + cleanup of unused compute
|
2024-09-11 00:30:25 -04:00 |
|
|
|
3308915a7b
|
Merge remote-tracking branch 'github/develop' into collected-small-fixes
|
2024-09-11 00:11:43 -04:00 |
|
|
|
fde43d5079
|
Merge pull request #4143 from hagertnl/hagerty_issue4140_kokkos_collective
Implement kspace_modify collective yes in KOKKOS package
|
2024-09-11 00:07:10 -04:00 |
|
|
|
b74ef238c9
|
Merge branch 'develop' into collected-small-fixes
|
2024-09-10 23:32:37 -04:00 |
|
|
|
4a11b96635
|
update with upstream
|
2024-09-10 23:31:37 -04:00 |
|
|
|
94e3351e4f
|
Merge pull request #4308 from lammps/quick-regression
Add a quick and full regression test as GitHub Actions
|
2024-09-10 23:28:49 -04:00 |
|
|
|
12abaf83cc
|
Changes from @sjplimp
|
2024-09-10 16:25:06 -06:00 |
|
|
|
b39386afe5
|
count all the runs with error and failed num checks as failed
|
2024-09-10 17:00:57 -05:00 |
|
|
|
cbbea47718
|
fix the incorrect keys
|
2024-09-10 16:22:35 -05:00 |
|
|
|
8e2dacd0e3
|
put some cosmetic stuffs
|
2024-09-10 15:51:04 -05:00 |
|
|
|
847ce1e363
|
enable generating new reference log files if desirable
|
2024-09-10 15:39:52 -05:00 |
|
|
|
8e99835100
|
Merge pull request #4319 from ndtrung81/gpu_max_num_blocks
Enable large numbers of atoms per proc with the GPU package
|
2024-09-10 12:35:22 -04:00 |
|
|
|
b16bb27184
|
revert to using the max number of blocks on device for each pass, as the number of blocks (32767 or 65535) already saturates the number of SMs anyway
|
2024-09-10 09:47:07 -05:00 |
|
|
|
c63c88f8b6
|
reduced the max number of blocks for each transpose
|
2024-09-10 08:58:42 -05:00 |
|
