a229b148d1
Update fix_move.rst
2025-03-04 18:09:19 -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
71b86b102d
enable use of Sphinx 8.2.x
2025-03-03 21:08:45 -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
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
2e3c1dfcc6
error explanations for net charge warning err_0029
2025-03-03 10:59:23 -07:00
bc3aafd324
update log files after bugfix to pair_style ylz
2025-03-03 08:06:33 -07:00
7fc4ba9628
move documentation of sign() function to logical location and add version tag
2025-03-02 12:40:32 -05:00
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
f4d2c518e8
make certain variable indices are initialized
2025-02-28 03:43:58 -05:00
1f4b955a34
add dihedral multi/harmonic/kk
2025-02-28 00:07:46 -07:00
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
94885186b8
Updated doc with description of kMC algorithm
2025-02-27 16:12:06 -07:00
4ed7d95bf9
Update bosonic_exchange.cpp
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updated documentation of reduced/physical beta convention
2025-02-27 15:31:08 +02:00
4882fe8e8b
Update bosonic_exchange.cpp
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Typo
2025-02-27 12:46:45 +02:00
dbdc71433c
Merge branch 'develop' into bosonic-pimd-langevin
2025-02-27 12:25:18 +02:00
c182fbd1c6
fix email
2025-02-27 12:24:43 +02:00
7f4d5bf0eb
comment was removed at 8780cd8 but mistakenly not added somewhere else
2025-02-27 12:23:42 +02:00
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
e1ba18aff9
Adding missing settings to restart files
2025-02-26 13:04:06 -07:00
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
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
a99a567f0c
add note that dynamic groups are only supported without averaging
2025-02-26 11:12:58 -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
361f0dbe3c
Update README
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Corrected typo
2025-02-26 12:58:33 +02:00
d46edfed6d
Added example input files for fix pimdb/nvt and fix pimdb/langevin
2025-02-26 11:37:41 +02:00
2c7e3dddbc
add test to detect if a potential file was incorrectly used with lgvdw yes
2025-02-25 21:37:38 -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
8780cd89a5
move long comment
2025-02-23 20:26:01 +02:00
aee34a92d3
Merge pull request #2 from akohlmey/bosonic-pimd-langevin
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Updates to LAMMPS pull request 4479
2025-02-23 20:15:19 +02:00
df360f0d55
fix email
2025-02-23 20:08:37 +02:00
c7e288eb8c
apply clang-format
2025-02-23 12:46:34 -05:00
