885099cf77
Merge branch 'develop' into dhairyaiitb_develop
2025-03-04 21:29:40 -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
700eb0c0e6
Merge pull request #4485 from akohlmey/fix-dispersion-d3-issues
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Address several issues with pair style dispersion/d3
2025-03-03 20:58:29 -05:00
42923179e5
clarify which damping is documented where
2025-03-03 16:32:50 -05:00
bc3aafd324
update log files after bugfix to pair_style ylz
2025-03-03 08:06:33 -07:00
38f8299cfb
Merge remote-tracking branch 'github/develop' into fix-dispersion-d3-issues
2025-03-01 00:44:14 -05:00
ea48161a51
update CODEOWNERS
2025-03-01 00:42:43 -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"
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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
aaa81b2576
Merge pull request #4475 from lasergyro/patch-1
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Update fix_press_langevin.rst to include full equation 13
2025-02-27 03:02:39 -05:00
f6c2f5bc74
Merge pull request #4454 from evoyiatzis/patch-4
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Add support to region plane for having the normal vector read from variables
2025-02-26 13:50:07 -05:00
9bf19159a4
add block to list of regions with all-variable shape options
2025-02-26 10:42:52 -05:00
b89046d82f
Merge branch 'develop' into patch-4
2025-02-26 10:40:41 -05:00
7ceb8c461f
Merge pull request #4477 from akohlmey/collected-small-changes
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Collected small changes and bug fixes
2025-02-25 17:32:14 -05:00
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
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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
f1e1099ac2
fix typo
2025-02-23 04:46:34 -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
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
7952281f78
Merge branch 'develop' into sync_verlet
2025-02-19 12:33:54 -07:00
a31f4f79b8
Merge branch 'develop' into sync_verlet
2025-02-19 12:32:29 -07:00
632d88912d
Tweaking synchronization flag checks
2025-02-19 12:21:42 -07:00
dafbe5541a
Changing default log to sync on, adding wall
2025-02-19 12:15:36 -07:00
8641486249
Swapping nx variable names
2025-02-19 11:29:40 -07:00
abc8954c5c
Adding line breaks
2025-02-19 11:28:05 -07:00
11f66b4da1
fix copy and paste bug
2025-02-19 07:36:20 -05:00
90c2175056
Updated rotation and documentation
2025-02-18 20:16:31 -06:00
6fb1f4466c
fixed_whitespace
2025-02-18 13:10:07 -06:00
0a1b10faef
updated version based on feedback
2025-02-18 12:58:09 -06:00
f0bc9ddcc9
Merge pull request #4473 from akohlmey/collected-small-changes
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Collected small changes and fixes
2025-02-18 12:58:28 -05:00
f5099b7c16
Update fix_press_langevin.rst to include full equation 13
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Completest equation 13 to match the [paper](https://pubs.aip.org/jcp/article/141/19/194108/152571/Constant-pressure-and-temperature-discrete-time ) and the [implementation](36e739b734/src/fix_press_langevin.cpp (L485-L487)
2025-02-18 17:15:01 +01:00
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
