32e4a0d36b
Merge branch 'develop' into lammps-kokkos-mliap-comms
2025-03-25 18:44:52 +01:00
5dbeacb1e8
Merge pull request #4508 from jewettaij/master
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Fixed the Moltemplate HowTo docs
2025-03-25 13:02:31 -04:00
66d5fbd4bd
Merge pull request #4516 from Eddy-Barraud/dpd_charged
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wrong qi*qj in the cuda code
2025-03-25 11:28:21 -04:00
183486d813
implement suggestions from @ndtrung81
2025-03-25 11:27:19 -04:00
3efddff01a
Changed use of varient on LHS
2025-03-25 09:59:41 +01:00
7fba02f865
fix logic bug when writing coeffs to data file
2025-03-25 03:02:17 -04:00
5a62d0a129
correct data in data file and pair_coeff changes are no longer needed
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also re-create reference log files
2025-03-25 03:01:38 -04:00
d830412228
added boolean
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the read_data is not reading slater boolean of pair_coeff
2025-03-24 16:04:40 +01:00
bbd057891a
wrong qi*qj cuda code
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correction of cutsq[mtype].z instead of extra[j].x !
2025-03-24 15:35:34 +01:00
adaa313990
Merge pull request #4502 from akohlmey/collected-small-fixes
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Collected small changes and fixes
2025-03-23 15:59:38 -04:00
88cecbd11d
alternate implementation of jump to top by @rbberger
2025-03-22 18:54:49 -04:00
c289ad9471
forgot to include upward arrow image
2025-03-22 06:08:48 -04:00
3834169c92
first attempt to implement a "jump to top" anchor in the sidebar
2025-03-21 19:30:28 -04:00
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
ca575e395e
fix spelling and duplicate references issues
2025-03-19 20:39:06 -04:00
37248a011e
deleted trailing whitespace in the Howto_moltemplate.rst file (for PR #4508 )
2025-03-19 15:30:06 -04:00
63b8e86a4b
tried to minimize the differences between my version and the existing version
2025-03-19 13:58:46 -04:00
6700a3bed1
Fixed the Moltemplate HowTo docs. (I also added a very simple polymer example.) This needed to be done because the file names and @atom types in the old version of this HowTo are no longer accurate. OPLSAA has changed. Now this HowTo is compatible with the latest version of OPLSAA. More importantly, after this update, the HowTo documentation should never need to be updated again because OPLSAA force field files are named according to the OPLSAA version/date. For example, the "oplsaa.lt" file has been renamed to "oplsaa2024.lt". Future OPLSAA updates will go in other files with different names. So the @atom types in this HowTo example should never need to be updated in the future, regardless what happens with OPLSAA.
2025-03-19 13:36:09 -04:00
ee78e3e201
add -f option to install.py to install into externally-managed environments
2025-03-19 03:14:34 -04:00
4cd3fa1e38
spelling
2025-03-18 20:24:04 -04:00
90cd786c2d
document how to address "externally managed environment" errors with install-python
2025-03-18 20:20:56 -04:00
d02e26d3ba
document DOWNLOAD_POTENTIALS with CMake
2025-03-18 19:49:04 -04:00
69881baa0c
add false positives
2025-03-17 23:33:47 -04:00
4aece11628
add note about need to run ldconfig on Linux system after make install
2025-03-17 23:33:39 -04:00
7d6c19f51b
adjust for macos_arm64 arch
2025-03-17 18:12:33 -04:00
f0b988904d
add some notes about releasing a stable release update
2025-03-17 17:59:32 -04:00
e502d40491
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2025-03-17 17:40:29 -04:00
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
b329d01e5e
small clarification
2025-03-17 12:25:06 -04:00
9e8b9e55be
Merge remote-tracking branch 'github/develop' into collected-small-fixes
2025-03-17 11:01:42 -04:00
0a7b528d39
don't silence format errors
2025-03-17 11:01:16 -04:00
368e0a22a0
adding WHAM dialog is postponed
2025-03-16 19:21:08 -04:00
d65b0ce666
update to WHAM version 2.1.0
2025-03-16 17:28:57 -04:00
035aefcc26
address issues flagged by coverity scan
2025-03-15 21:38:18 -04:00
73585e1dcc
revert broken change to print angstrom character
2025-03-15 21:17:00 -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
