5bb1fe42dd
resolved conflict
2025-01-09 19:08:19 -06:00
38c3477d2f
Merge pull request #4394 from rbberger/find-package-pace
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ml-pace: allow linking to existing pace library
2025-01-09 19:41:19 -05:00
4330801a2f
Merge pull request #4429 from akohlmey/collected-small-changes
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Collected small changes and fixes
2025-01-09 19:33:52 -05:00
195f8a9670
a couple more updates to use the new API
2025-01-09 19:30:34 -05:00
d68287a9c7
updated documentation
2025-01-09 17:33:08 -06:00
12b6b797b8
simplify
2025-01-09 14:47:20 -05:00
b1e881d4ff
Merge branch 'develop' into group-bitmap-accessor
2025-01-09 14:37:38 -05:00
9f40bbc2b6
fix spelling
2025-01-09 14:36:18 -05:00
a17213fc62
add link and description paragraph for the "Out of range atoms" error
2025-01-09 12:29:54 -05:00
a769b3d6b2
Merge branch 'develop' into collected-small-changes
2025-01-09 11:17:05 -05:00
cb930d6470
Merge pull request #4405 from tylercollins5737/develop
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vcm example script and log added
2025-01-09 10:20:16 -05:00
9c1da4cbc9
whitespace fix in doc
2025-01-08 22:45:38 -08:00
090e55b1d8
Merge branch 'develop' into develop
2025-01-08 22:42:31 -08:00
617f798199
make sure that retstr is always initialized since it is always communicated
2025-01-09 00:37:43 -05:00
ce05f0cd9d
Merge pull request #3 from akohlmey/imd-v3-updates
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Imd v3 Integration updates
2025-01-08 21:07:10 -07:00
9a513ca82c
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-08 21:54:04 -05:00
50bda6077c
Merge pull request #4430 from akohlmey/update-linalg
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Update linalg to version 1.4.2 corresponding to LAPACK 3.12.1
2025-01-08 21:53:33 -05:00
52d932df3b
Merge pull request #4413 from stanmoore1/kk_update_4.5.0
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Update Kokkos library in LAMMPS to v4.5.1
2025-01-08 21:23:19 -05:00
41e7cf7879
MPI bugfix for dump netcdf from Paul Coffman
2025-01-08 21:18:03 -05:00
494f58904c
correct reference
2025-01-08 20:54:04 -05:00
1032c94c9f
apply some more of LAMMPS' programming style guidelines and improve errors
2025-01-08 20:52:57 -05:00
6a363d441b
small formatting tweaks, add versionadded tag
2025-01-08 20:52:45 -05:00
02a8a9d706
make LAMMPS_ASYNC_IMD a CMake variable, too, and document it properly
2025-01-08 20:50:16 -05:00
1ebf591592
Merge branch 'develop' into imd-v3-integration
2025-01-08 16:13:50 -07:00
0dacedd8b0
undo workflow changes
2025-01-08 16:12:58 -07:00
668435380b
Make sure that yaml-cpp::yaml-cpp exists
2025-01-08 15:41:37 -07:00
748046089c
add another couple of dependent functions
2025-01-08 16:32:56 -05:00
f3425ebfbf
add one more missing dependency
2025-01-08 16:21:08 -05:00
e7d9244184
add missing dependency
2025-01-08 16:14:28 -05:00
8ec9f37611
update linalg to version 1.4 corresponding to LAPACK 3.12.1
2025-01-08 15:52:30 -05:00
ec7be395ea
ml-pace: update tag
2025-01-08 11:48:34 -07:00
24763bfd8e
add info on how to debug if LAMMPS seems stuck
2025-01-08 12:24:13 -05:00
ae6b2d85fb
fix typo
2025-01-08 10:04:14 -05:00
cbab95e569
update for more clarity
2025-01-08 10:04:06 -05:00
1432df370b
modernize access for fixes and computes
2025-01-08 08:53:12 -05:00
613c38d9e6
replace loops with explicit iterators with c++-11 auto loops
2025-01-08 08:29:53 -05:00
d66d1a2dd2
fix indexing bug in dump vtk that would ignore the first 5 custom properties
2025-01-08 08:19:09 -05:00
42adfc1ae3
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-08 02:28:51 -05:00
0abb371fbe
Merge pull request #4428 from tadmor/fix-kim-single-proc-error-bug
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Single process errors in pair style kim reported using error->one
2025-01-07 22:34:26 -05:00
de667de8eb
Fixing setup order
2025-01-07 15:36:37 -07:00
2482cfafe9
Simplifying fncrit
2025-01-07 13:27:01 -07:00
d9e40a79c1
Removing psi_b peratom variable
2025-01-07 13:19:07 -07:00
2c64d3b711
Moving contact penalty update
2025-01-07 12:58:18 -07:00
a795ae35fd
Single process errors in pair style kim reported using error->one
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Errors during a KIM compute operation that occur on a single processor were reported using error->all, which causes LAMMPS to hang when running in parallel with more than one processor. This has been fixed by replacing error->all with error->one for those cases.
2025-01-07 12:29:34 -06:00
61bc514b38
removing end of step in fix mdr
2025-01-07 11:07:19 -07:00
8595d8f05c
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.5.0
2025-01-07 10:04:43 -07:00
9e373e7cc1
Merge branch 'develop' of github.com:lammps/lammps into kk_bug_fixes
2025-01-07 10:02:34 -07:00
75543e27e4
Uncommenting update flag, whitespace
2025-01-07 08:56:50 -07:00
ccc57f85a3
Missed changes
2025-01-07 08:50:05 -07:00
6c7d3646c7
Moving newton error to fix mdr
2025-01-07 08:50:05 -07:00
