1e2752bc5f
correct indexing for static decomposition check
2025-02-24 21:31:18 -05:00
b3e75a6f84
adjust BondStyle:class2 epsilon for aarch64 and ppc64le builds
2025-02-24 12:09:51 -07:00
d79be293f5
move precomputation for factor_sqrt to individual Pair::compute() functions
...
the special_lj values may be changed for individual hybrid sub-styles
with pair_modify pair special. thus the factor_sqrt[] array may have
incorrect values when computed during Pair::init_style().
2025-02-24 08:19:28 -05:00
9f6f957f7c
improve error messages for fix balance
2025-02-23 18:33:32 -05:00
6264a2b202
improve error messages for balance command
2025-02-23 18:22:02 -05:00
5532117417
re-order initializer and remove unused variables
2025-02-23 17:43:40 -05:00
f1e1099ac2
fix typo
2025-02-23 04:46:34 -05:00
4d453a65e6
fix bug in utils::strcompress()
...
calling back() on empty strings is undefined behavior.
2025-02-21 23:33:15 -07:00
3141723c24
restore more compact implementation using fmt::runtime()
2025-02-21 22:03:27 -05:00
b77c3bf8c7
make compatible with more strict consteval format requirements of C++20
2025-02-21 21:54:28 -05:00
1e078665f6
fix bug in angle style cosine/delta
2025-02-21 16:18:56 -05:00
11f66b4da1
fix copy and paste bug
2025-02-19 07:36:20 -05:00
f0bc9ddcc9
Merge pull request #4473 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2025-02-18 12:58:28 -05:00
c19389a205
bug fix for pointing to the command name
2025-02-18 10:54:52 -05:00
816fb83d1a
improve errors for atom_modify
2025-02-18 00:40:41 -05:00
9be6b5a05b
improve error handling for thermo output
2025-02-17 23:43:01 -05:00
5d4a277623
add versionadded tag
2025-02-16 22:51:00 -05:00
9f02f20023
add compute vacf/chunk command
2025-02-16 22:43:28 -05:00
89abf65751
python: remove unused import in core.py
2025-02-15 00:36:06 -07:00
5e61e6c0dc
move update to cutneighmin from neighbor lists requests with explicit cutoff to a better location
2025-02-14 19:11:07 -05:00
33026e5fd3
correctly compute cutneighmin when multiple requests with different cutoff exist
2025-02-14 18:41:08 -05:00
79ed41837a
fix some more errors
2025-02-14 17:17:04 -05:00
344bcc2304
Fix view with wrong label
2025-02-14 15:03:36 -07:00
ca5015eaea
correct compute argument count check, avoid segfault
2025-02-14 16:55:09 -05:00
7f82dcd835
improve and modernize error messages
2025-02-14 15:23:16 -05:00
d83121878e
make certain that Contact::varflag is initialized
2025-02-13 20:54:46 -05:00
b42cc2f588
make C++11 compatible
2025-02-13 20:39:18 -05:00
00b33b749b
Merge remote-tracking branch 'github/develop' into collected-small-changes
2025-02-13 20:35:14 -05:00
36e739b734
Merge pull request #4470 from akohlmey/bye-bye-python-zwei
...
Remove support for Python 2.x and show corresponding errors.
2025-02-13 19:44:07 -05:00
53213fb6ff
fix spelling issues
2025-02-13 18:27:08 -05:00
67ef0407bd
must have a move constructor for some compilers
2025-02-13 17:01:44 -05:00
1c65907d72
Merge branch 'develop' into bye-bye-python-zwei
2025-02-13 17:01:39 -05:00
2a2e9919cf
remove preliminary (and broken) code for creating planes and update docs, so the PR can be merged
2025-02-13 17:01:13 -05:00
f84ed6f9a4
must have a move constructor for some compilers
2025-02-13 16:54:28 -05:00
8ab8491da5
Merge branch 'develop' into collected-small-changes
2025-02-13 16:43:27 -05:00
52f068d1c5
Merge pull request #4466 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2025-02-13 16:32:23 -05:00
bedcc59f83
remove preliminary (and broken) code for creating planes and update docs, so the PR can be merged
2025-02-13 15:32:36 -05:00
583f7b70b4
Fix rare bug in KOKKOS, manifest when load balancing on GPUs and exchange comm is on host
2025-02-13 12:41:16 -07:00
73852524dd
Merge branch 'develop' into bye-bye-python-zwei
2025-02-13 03:17:53 -05:00
0f972a87fd
adjust some wording for the removal of Python 2.x compatibility
2025-02-12 22:04:18 -05:00
ea2eb930c5
clarify
2025-02-12 21:47:11 -05:00
63d8915562
make use of SafeFilePtr
2025-02-12 21:47:02 -05:00
926f336962
add some note about build prerequisites
2025-02-12 21:46:37 -05:00
adfe84913f
fix bogus array size bug
2025-02-12 17:58:34 -05:00
2e398bd17c
improve error messages
2025-02-12 16:31:51 -05:00
1d362a7627
must call region->prematch() before creating graphics to update variables
2025-02-12 16:31:14 -05:00
98f3a0a1ba
refactor cone visualization to match what LAMMPS is showing
2025-02-12 15:28:13 -05:00
66ec1ff360
make resolution of VMD graphics primitives a compile time constant.
2025-02-12 12:09:29 -05:00
7af11fe604
make more use of SafeFilePtr class.
2025-02-12 10:35:02 -05:00
944e50b06a
need to define another constructor to make the SafeFilePtr class work for more cases
2025-02-12 10:34:21 -05:00
