bbed85a410
Remove dead code
2025-03-20 15:08:02 +01:00
829a0868e8
fixed whitespace
2025-03-20 15:08:02 +01:00
f85a19d0b1
Added code which provides callbacks from external ML-IAP functions to exchange data
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This is designed for message passing ML models. Currently FP32/64 values can be communicated
but these are passed via doubles in MPI,
Work completed by
Forrest Glines <fglines@nvidia.com >
Matt Bettencourt <mattb@nvidia.com >
2025-03-20 15:08:01 +01:00
6f0a59372c
Merge pull request #4500 from akohlmey/remove-smallsmall
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Remove support for -DLAMMPS_SMALLSMALL
2025-03-17 17:16:54 -04:00
2240430d5e
Merge pull request #4495 from lammps/use-pandoc-for-fasthtml
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Use pandoc for make fasthtml
2025-03-15 15:55:00 -04:00
067f998eac
Update Build_manual.rst
2025-03-15 10:57:28 -06:00
546ea917c7
fix a few more .rst formatting issues flagged by pandoc
2025-03-15 12:35:12 -04:00
b9218528cf
CSS style tweaks to make pandoc output more similar to sphinx output
2025-03-15 12:34:48 -04:00
54be0adfb8
resolve some issues in .rst files detected by pandoc
2025-03-15 12:00:53 -04:00
5b5b700318
copy image files to fasthtml folder
2025-03-15 12:00:16 -04:00
48570e01ba
Merge branch 'develop' into use-pandoc-for-fasthtml
2025-03-15 11:05:12 -04:00
2c3824bdd0
update remaining places that used to support -DLAMMPS_SMALLSMALL
2025-03-15 02:11:50 -04:00
07c0c435ef
Merge branch 'develop' into remove-smallsmall
2025-03-15 02:11:02 -04:00
81ab0b7504
Merge pull request #4456 from akohlmey/add-error-explanations
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Add short explanations and URL to them for common errors and warnings
2025-03-14 20:18:34 -04:00
3aba21f6e2
Merge pull request #4481 from akohlmey/collected-small-fixes
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Collected small fixes and changes
2025-03-14 18:10:14 -04:00
361914f3f1
remove references to SMALLSMALL from GPU library
2025-03-14 16:31:30 -04:00
557d279774
remove references to SMALLSMALL from examples
2025-03-14 16:31:09 -04:00
55eeaca69c
Merge pull request #4498 from evoyiatzis/patch-4
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implement extract() in pair_style yukawa
2025-03-14 13:27:44 -04:00
4e0d37ecc2
ensure that df[] array is always initialized
2025-03-14 12:19:00 -04:00
4c3260a0dc
fix bug missing a read_int() when reading general triclinic rotation matrix
2025-03-14 12:18:42 -04:00
cea31e463d
remove references to -DLAMMPS_SMALLSMALL and trigger error when used
2025-03-14 10:20:31 -04:00
a0d1deea44
small clarification. add version tag for universe keyword
2025-03-14 09:54:55 -04:00
fcb2eee686
corrections for documentation of bosonic PIMD fix styles
2025-03-14 09:54:26 -04:00
e97807b92e
clarify. mention using timer command to re-enable regular runs
2025-03-14 07:00:30 -04:00
29558a1141
key word -> keyword
2025-03-14 06:59:33 -04:00
5ab442f10b
Include yukawa in the list of supported pair styles in fix_adapt.rst
2025-03-14 09:32:10 +01:00
7374d38b44
Update mol-pair-yukawa.yaml
2025-03-14 09:27:32 +01:00
419b18bd16
implement extract() in pair_yukawa.cpp
2025-03-14 09:25:28 +01:00
b11672a99f
define extract() in pair_yukawa.h
2025-03-14 09:16:57 +01:00
d784706a68
small changes to appease coverity scan
2025-03-14 02:47:14 -04:00
e3de43f2b0
modernize use of \it and \sf
2025-03-13 22:25:14 -04:00
8ff5855e40
modernize boldface font selection in LaTeX sections
2025-03-13 22:14:07 -04:00
9da8a7f73a
improve error pointers and out-of-range message for dump custom
2025-03-13 22:05:44 -04:00
bf1a5e05fd
correctly flag out-of-range access for thermo data, where possible
2025-03-13 18:11:18 -04:00
03f71259c1
Merge pull request #4494 from lammps/example-input-fixes
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fixed issues with several input scripts, added reference log files
2025-03-13 14:34:44 -04:00
34b3dd9ebd
Proofreading errors doc page
2025-03-13 11:34:09 -06:00
889f91763f
explain image flag related errors and warnings
2025-03-13 09:36:58 -04:00
bfdfd322df
make compatible with C++20 and later
2025-03-13 05:41:32 -04:00
9d70c8b8ae
provide error information for two more cases
2025-03-13 05:31:41 -04:00
0f10741f71
update tests for variable commands
2025-03-13 04:38:58 -04:00
f6394b2a61
remove obsolete line
2025-03-13 04:21:20 -04:00
c449bed814
apply clang-format
2025-03-13 04:15:49 -04:00
b53449ff10
free communicator only if not NULL
2025-03-13 04:15:41 -04:00
a1c0d93953
limit to 1 processor per partition
2025-03-13 04:15:16 -04:00
8c9e1fe6a2
update pimd/*/bosonic examples
2025-03-13 04:00:54 -04:00
009a7b1916
print detailed version string also for multi-replica runs
2025-03-13 03:58:51 -04:00
0812d3c772
must use delete[] on array allocated with new
2025-03-13 03:58:33 -04:00
71c8c2aaa2
improve error messages
2025-03-13 03:58:12 -04:00
933f618eb4
update .gitignore
2025-03-13 03:57:41 -04:00
0a4a2f6deb
Merge branch 'develop' into collected-small-fixes
2025-03-13 03:06:14 -04:00
