|
|
2b2ea9aaa2
|
avoid crashes with 180 degree angles
|
2024-11-14 08:00:16 -05:00 |
|
|
|
a3cd14bb82
|
fixed a bug with three_ilist when used with pair hybrid
|
2024-11-12 17:32:02 -05:00 |
|
|
|
c752de6621
|
avoid memory leak
|
2024-11-12 15:05:18 -05:00 |
|
|
|
d781541f5f
|
Fix another (already existing) bug when a proc has no atoms
|
2024-11-12 15:01:43 -05:00 |
|
|
|
89cfeafbc7
|
Fix bug when a proc has no atoms/neighbors (existing issue)
|
2024-11-12 15:01:31 -05:00 |
|
|
|
7377d6cc20
|
enable deprecated APIs for HDF5
|
2024-11-12 00:21:49 -05:00 |
|
|
|
85e497a97d
|
correct error message
|
2024-11-11 19:20:42 -05:00 |
|
|
|
30fabc5a28
|
add LAPACK functions for matrix inversion via Cholesky decomposition
|
2024-11-09 05:32:03 -05:00 |
|
|
|
b8466e5caf
|
update linalg for ML-QUIP
|
2024-11-09 05:11:22 -05:00 |
|
|
|
3ccd6fa483
|
do not free a NULL communicator
|
2024-11-08 20:56:52 -05:00 |
|
|
|
fec7422781
|
synchronize neb/spin with bugfixes for neb
|
2024-11-08 20:56:28 -05:00 |
|
|
|
f710205874
|
apply clang-format, fix other minor formatting issues, use error->one()
|
2024-10-23 12:32:49 -04:00 |
|
|
|
1ecf754b2d
|
contributions from bonded interactions is broken when running in parallel
see https://matsci.org/t/missing-bond-contributions-from-compute-stress-mop/58455
for details.
|
2024-10-23 12:32:42 -04:00 |
|
|
|
b54a487266
|
small cleanup and modernization
|
2024-10-22 10:39:27 -04:00 |
|
|
|
f4e4bc93c9
|
step version number for LAMMPS-GUI
|
2024-10-14 09:52:49 -04:00 |
|
|
|
d3a717c030
|
move cursor to end of log buffer before inserting new text
|
2024-10-14 09:50:13 -04:00 |
|
|
|
3ddcc0ca51
|
remove empirical filter to remove outliers from corrupted data
|
2024-10-13 22:53:15 -04:00 |
|
|
|
5dc7ea9663
|
change tutorial download URL to tutorial website
|
2024-10-13 21:57:43 -04:00 |
|
|
|
6f71fb6d2f
|
avoid segfault in msm/dielectric
|
2024-10-10 05:37:22 -04:00 |
|
|
|
884961f267
|
Must use alias instead of shallow copy for Kokkos hash
|
2024-10-07 11:09:14 -06:00 |
|
|
|
698285904d
|
backport bugfix from PR #4296
|
2024-10-05 23:16:37 -04:00 |
|
|
|
df4eb09e6f
|
add missing declaration
|
2024-10-04 19:30:45 -04:00 |
|
|
|
2aa1ed6923
|
Backport KOKKOS bugfixes from PR #4346
|
2024-10-04 18:04:29 -04:00 |
|
|
|
9e622e767a
|
flag branch as maintenance version again
|
2024-10-01 08:51:50 -04:00 |
|
|
|
e410a2816a
|
Merge branch 'stable' into maintenance
stable_29Aug2024_update1
|
2024-10-01 08:35:18 -04:00 |
|
|
|
f489ff1699
|
flag as update 1 version
|
2024-10-01 08:34:24 -04:00 |
|
|
|
ec839d494c
|
Merge pull request #4327 from lammps/maintenance
First Set of Collected Bug Fixes and Maintenance Updates for 29 August 2024 Stable Release
|
2024-10-01 08:09:12 -04:00 |
|
|
|
346d1de4dd
|
backport refactoring and bugfixes from PR #4190
|
2024-09-30 17:24:28 -04:00 |
|
|
|
29819b29ae
|
fix cut-n-paste error
|
2024-09-27 19:55:16 -04:00 |
|
|
|
076c711dba
|
Backport MS-MEAM bugfix from upstream for L12 lattice
|
2024-09-27 14:59:34 -04:00 |
|
|
|
c4a822a4cf
|
fix typo
|
2024-09-26 22:14:53 -04:00 |
|
|
|
84b2b1c231
|
backport fix wall/gran bugfix by @jtclemm from PR #4339
|
2024-09-26 21:42:21 -04:00 |
|
|
|
4c47ff284c
|
backport fixes to fix pour from PR #4339 be @jtclemm
|
2024-09-26 20:17:27 -04:00 |
|
|
|
503d7230a6
|
update and correct description of running LAMMPS on Windows
|
2024-09-25 12:31:09 -04:00 |
|
|
|
e46d511885
|
fix cut-n-paste bug
|
2024-09-24 10:57:00 -04:00 |
|
|
|
7c6ec1409f
|
Fix deadlock by always deallocating views of views in serial
|
2024-09-23 21:37:10 -04:00 |
|
|
|
dcfdbef0a0
|
improve error message and labelmap detection
|
2024-09-21 22:20:37 -04:00 |
|
|
|
6b02db9e21
|
support typelabels for parsing xyz file with non-numeric types
|
2024-09-21 15:56:36 -04:00 |
|
|
|
001c1cd938
|
relax epsilon or mark unstable based on test results on non-x86 architectures
|
2024-09-16 00:36:36 -04:00 |
|
|
|
d74fd195a3
|
fix comparison for missing arguments when using wildcards
|
2024-09-14 05:12:18 -04:00 |
|
|
|
eb2b5aa0ac
|
correct indexing when filling lmp_firstneigh array
|
2024-09-14 02:25:33 -04:00 |
|
|
|
89d3c0b0a6
|
fix indexing error
|
2024-09-13 05:47:35 -04:00 |
|
|
|
f0abbc80be
|
enforce that Pair::map is always initialized
|
2024-09-13 05:47:24 -04:00 |
|
|
|
3cb951e729
|
Add error check for fix acks2/reaxff/kk, tweak other error checks to print correct style
|
2024-09-09 17:24:40 -06:00 |
|
|
|
bea24c70a6
|
must call Error::all() from all MPI ranks.
|
2024-09-05 23:22:18 -04:00 |
|
|
|
87f022576d
|
bugfix from upstream that affected fix shake/kk
|
2024-09-05 17:01:05 -04:00 |
|
|
|
20d10ec751
|
small corrections in the DIFFRACTION package, mostly cosmetic
|
2024-09-02 06:28:51 -04:00 |
|
|
|
2e502b59bb
|
make certain that the mass and mass_setflag arrays are fully initialized (to zero)
|
2024-08-31 07:08:54 -04:00 |
|
|
|
0ed1b85d6f
|
fix logic bug
|
2024-08-31 07:08:38 -04:00 |
|
|
|
8b665764cc
|
Fix typo in CMakeLists.txt
|
2024-08-31 01:45:58 -04:00 |
|
