783d21c19b
these functions do not create errors or throw exceptions
2025-01-14 00:55:48 -05:00
a50343077d
Merge remote-tracking branch 'github/develop' into python_computes
2025-01-14 00:53:19 -05:00
c2868c448e
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-13 20:34:14 -05:00
663f812799
fix inconsistent backquotes
2025-01-13 19:05:04 -05:00
ddff545a4c
Merge pull request #4431 from Becksteinlab/imd-v3-integration
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Interactive Molecular Dynamics [IMD] Version 3 implementation
2025-01-13 15:59:41 -05:00
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
a22c58cd47
add missing update to invoked_bonds in ComputeReaxFFAtomKokkos
2025-01-13 00:17:05 -07:00
686326a999
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-13 01:05:48 -05:00
e20f3ec874
macOS does not like forward declarations for standard C++ classes
2025-01-12 23:50:33 -05:00
0aadc4cf46
use mutex to avoid race condition when accessing thermo data during run
2025-01-12 23:27:17 -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
85dec585a6
add tests for lammps_eval() and its python counterpart
2025-01-12 14:49:07 -05:00
dce1231052
add a lammps_eval() function to the C library interface and all derived wrappers
2025-01-12 00:39:18 -05:00
91dfa41494
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-01-11 18:17:04 -05:00
b508229bd2
adapt to LAMMPS programming style
2025-01-11 18:05:16 -05:00
0d85c5c704
add separators
2025-01-11 11:13:47 -05:00
4f6c3d12f7
avoid variable definition error: expected 3 arguments but found N
2025-01-10 20:10:53 -05:00
6732013935
apply clang-format
2025-01-10 12:17:29 -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
2b688bb013
replace defines with static constexpr
2025-01-09 21:32:58 -05:00
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
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
1032c94c9f
apply some more of LAMMPS' programming style guidelines and improve errors
2025-01-08 20:52:57 -05:00
1ebf591592
Merge branch 'develop' into imd-v3-integration
2025-01-08 16:13:50 -07:00
ae6b2d85fb
fix typo
2025-01-08 10:04:14 -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
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
cec242a421
remove trailing whitespace
2025-01-06 12:30:45 -07:00
f7cea5e428
improve error messages
2025-01-02 19:38:10 -05:00
9241f89582
avoid 32-bit integer overflow by reordering
2024-12-27 11:35:28 -05:00
916e5a81fb
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
1d4e2d7867
another chunk of added/updated/modernized internal compute checks at Fix::init()
2024-12-27 04:18:01 -05:00
fb33541961
use command-line consistently where applicable and drop "line" where not
2024-12-27 04:03:41 -05:00
53c3fa2afd
memcpymask is a constant and thus should be uppercase
2024-12-27 01:54:44 -05:00
5ece81323e
suppress bogus compiler warnings about overflowing buffer size in memcpy()
2024-12-26 22:53:44 -05:00
5947e3e82c
use LAMMPS' warning function from Error class
2024-12-26 16:27:20 -05:00
c78c53b36f
more checking on temperature and pressure computes plus bugfixes
2024-12-24 16:06:17 -05:00
a23dcb67d1
Merge branch 'develop' into kk_update_4.5.0
2024-12-24 09:59:33 -07:00
fbba20fa89
validate that a non-temperature compute has not been replaced without fix_modify
2024-12-23 20:24:24 -05:00
210f7d7225
check that the internal pressure compute has not been manually replaced with a non-pressure compute without using fix_modify
2024-12-19 12:08:21 -05:00
3d29991947
fix async IO bug
2024-12-17 14:22:45 -07:00
