1d1320f648
Merge remote-tracking branch 'origin/develop' into python_computes
2025-01-13 10:51:33 -07:00
83a73ba0b9
library: add API for compute clearstep and addstep
2025-01-13 10:51:19 -07:00
528770f07d
Merge pull request #4344 from lammps/cmake-cpp-std-deprecation
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Prepare development branch for requiring C++17 and deprecating GNU make support for some packages
2025-01-13 01:05:07 -05:00
d692a99e4d
print PyLammps deprecation warning only once and only from MPI rank 0
2025-01-13 00:04:14 -05:00
dd6fea3fcd
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 23:54:50 -05:00
f50edb5a38
Merge pull request #4369 from rbberger/deprecate_pylammps
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Python interface updates
2025-01-12 23:30:22 -05:00
78850efaed
also warn that KOKKOS will end support for legacy builds in Summer 2025
2025-01-12 21:57:25 -05:00
7c990f8b0e
improve wording
2025-01-12 21:56:54 -05:00
2df402c4ff
Merge branch 'develop' into cmake-cpp-std-deprecation
2025-01-12 21:47:02 -05:00
a443fe4142
Merge pull request #4433 from farrelljd-iop/angle-mwlc
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Angle style MWLC (meltable wormlike chain)
2025-01-11 18:07:36 -05:00
8b2c852121
correct and update the Python Howto
2025-01-11 17:54:44 -05:00
994a631150
add "post no" for single-shot runs
2025-01-11 17:43:05 -05:00
e3f930b33f
Merge pull request #1 from akohlmey/angle-mwlc
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Small updates to PR #4433
2025-01-11 10:04:12 +08:00
dbc6f77e53
Merge branch 'develop' into deprecate_pylammps
2025-01-10 16:01:06 -07:00
6732013935
apply clang-format
2025-01-10 12:17:29 -05:00
5a0222153a
small doc updates and corrections
2025-01-10 12:15:24 -05:00
e858c8a78d
Merge branch 'develop' into angle-mwlc
2025-01-10 14:33:50 +08:00
4af328cba1
added contributing author email
2025-01-10 14:08:34 +08:00
5490336543
added a unit test
2025-01-10 14:06:00 +08:00
6bdc58baaf
improved the documentation
2025-01-10 14:05:19 +08:00
c7ae973948
more edits to angle_mwlc documentation
2025-01-10 12:02:27 +08:00
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
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
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
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
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
8595d8f05c
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.5.0
2025-01-07 10:04:43 -07:00
467ceee9cb
update patch for WHAM
2025-01-04 18:18:27 -05:00
670447ea21
correct list of valid reference syntax to computes, fixes, and properties
2025-01-04 16:22:05 -05:00
