9aba2c91c9
add citation reminder to fix qtpie/reaxff
2025-03-12 14:25:58 -04:00
01698ddc2e
improve error messages for easier debugging
2025-03-10 17:06:37 -04:00
8af31ca28c
fix minor memory leaks
2025-03-10 16:04:35 -04:00
5a1aed7957
properly tally the SYNC time contributions to the ALL time entry
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this way its contribution is not double counted when determining
the "Other" time data.
2025-03-10 12:16:51 -04:00
4cafb49c34
report which variable name was incorrect
2025-03-10 06:28:28 -04:00
ce10be7492
Merge branch 'develop' into collected-small-fixes
2025-03-08 22:28:31 -05:00
4246fab500
Merge pull request #4462 from jtclemm/BPM
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Elastic-plastic bond style
2025-03-08 22:26:05 -05:00
e3cf1dec27
restore original delete_atoms implementation. new version spun off as PR #4492
2025-03-08 17:52:26 -05:00
388f279633
set stores_ids flag for some fixes as suggested by @sjplimp
2025-03-07 12:43:32 -05:00
0a1e3fa26a
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2025-03-07 12:34:08 -05:00
976b73a2f2
fix typo
2025-03-07 12:05:38 -05:00
9af8fdc91e
add MPI stub for MPI_Iprobe()
2025-03-07 11:50:53 -05:00
24fc6eb10a
modernize error messages
2025-03-07 11:40:41 -05:00
6e94d83cff
add option to synchronize fix halt stop requests across multi-partition runs
2025-03-07 11:40:27 -05:00
7bd7be8f86
error out when trying unsupported pimd method with multiple processors per bead
2025-03-07 01:59:41 -05:00
22fa86a1b7
add "condense" keyword to delete_atoms what will compact the atom IDs while preserving their order
2025-03-06 20:44:05 -05:00
46393cc930
modernize error messages
2025-03-06 13:15:24 -05:00
916ab55a31
reverse normalization between type pairs if the types were swapped on input
2025-03-06 13:15:09 -05:00
3f9167be59
modernize error messages
2025-03-06 11:07:34 -05:00
c16bbf6bb0
Merge branch 'develop' into fix-move-rotate
2025-03-06 03:08:53 -05:00
47cea8e1ba
use pairwise cutoff for trimming unless a custom cutoff if given
2025-03-05 04:23:07 -05:00
b433c8cb77
only trim if neighbor list request has a custom cutoff
2025-03-05 04:16:13 -05:00
07c457221d
Add checks, update flags
2025-03-05 00:19:27 -05:00
711d76531f
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2025-03-04 23:34:36 -05:00
16c3198d27
delete unused variables
2025-03-04 21:39:26 -05:00
885099cf77
Merge branch 'develop' into dhairyaiitb_develop
2025-03-04 21:29:40 -05:00
43f3db1867
Update fix_move.cpp
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Make update dipole optional
2025-03-04 17:33:14 -05:00
61daafca62
Update fix_move.cpp
2025-03-04 15:27:16 -05:00
ac2214e5f2
Update fix_move.h
2025-03-04 15:26:41 -05:00
0f20eca322
Merge branch 'develop' into collected-small-fixes
2025-03-03 21:02:19 -05:00
16db8e1515
Merge pull request #4483 from Yuanlab-SUSTECH/mybranch
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fix the bug of pair_ylz.cpp
2025-03-03 20:59:05 -05:00
38f8299cfb
Merge remote-tracking branch 'github/develop' into fix-dispersion-d3-issues
2025-03-01 00:44:14 -05:00
e3b81ec784
cosmetic changes
2025-03-01 00:24:00 -05:00
98159e7c14
improve error detection and messages
2025-03-01 00:22:54 -05:00
169c051308
require metal units
2025-03-01 00:20:50 -05:00
9f78d5797b
rename "zero" keyword for damping function to "original"
...
this avoids conflicts with pair style zero when used as a hybrid sub-style.
for backward compatibility the "zero" keyword is still recognized but
is undocumented.
2025-03-01 00:20:00 -05:00
5d02e140d4
There is a wrong equation in the line490, MY_4PI should be MY_PI*zt
2025-02-28 17:43:54 +08:00
f4d2c518e8
make certain variable indices are initialized
2025-02-28 03:43:58 -05:00
c6ebb57b41
make certain that nstyle is always initialized and detect partial variable setups
2025-02-27 23:28:19 -05:00
ef5c797a84
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2025-02-27 23:21:34 -05:00
dc99e204d3
bugfix from Trung to avoid problems with read_dump when not all MPI ranks have atoms
2025-02-26 13:40:19 -05:00
b89046d82f
Merge branch 'develop' into patch-4
2025-02-26 10:40:41 -05:00
2c7e3dddbc
add test to detect if a potential file was incorrectly used with lgvdw yes
2025-02-25 21:37:38 -05:00
1e2752bc5f
correct indexing for static decomposition check
2025-02-24 21:31:18 -05:00
d79be293f5
move precomputation for factor_sqrt to individual Pair::compute() functions
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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
4d453a65e6
fix bug in utils::strcompress()
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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
