c289ad9471
forgot to include upward arrow image
2025-03-22 06:08:48 -04:00
725b34a70a
add snapshot images to show the initial and final geometry and box
2025-03-22 06:08:16 -04:00
410d3e84b0
add a Howto demonstrating how to convert a bulk molecular system to a slab
2025-03-22 04:41:34 -04:00
1b58a4695b
add explanations for "before/after simulation box is defined" errors
2025-03-21 20:30:47 -04:00
649fd86e11
add errorurl(11) with explanation to "Energy/Stess was not tallied by pair style"
2025-03-21 19:57:57 -04:00
3834169c92
first attempt to implement a "jump to top" anchor in the sidebar
2025-03-21 19:30:28 -04:00
3ab91e4e1a
fix up uses of errorurl(21)
2025-03-20 23:12:21 -04:00
c037ec07a2
make utils::errorurl() point to generic page with error code 0
2025-03-20 22:45:41 -04:00
e9bc334a14
add some more missing errorurl() calls and error pointers
2025-03-20 22:45:01 -04:00
3b61bcf890
more error reporting updates
2025-03-20 12:31:08 -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
...
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
2e98ae9de9
Improve qtpie/reaxff docs and add qeqr/reaxff docs
2025-03-20 13:19:50 +00:00
e11245d0fd
Add examples for fix qeqr/reaxff
2025-03-20 10:42:12 +00:00
e4c96459e5
flag some more compatible time and out-of-bounds errors with errorurl()s
2025-03-20 06:16:59 -04:00
ca575e395e
fix spelling and duplicate references issues
2025-03-19 20:39:06 -04:00
643afe6eff
fix segfault issue for optional arguments
2025-03-19 20:28:42 -04:00
04bb57f8e2
update a bunch more error messages
2025-03-19 17:17:47 -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
db8abdb592
Update macOS info
2025-03-19 13:57:49 +01:00
bb8b6590d5
Remove unused header files and add affiliation
2025-03-19 11:22:04 +00:00
5bcfc35cd1
Reimplement warning through fix qtpie/reaxff
2025-03-19 10:23:22 +00:00
ee78e3e201
add -f option to install.py to install into externally-managed environments
2025-03-19 03:14:34 -04:00
b936673935
consolidate calls to utils::errorurl() with corresponding error class calls.
2025-03-19 02:23:10 -04:00
8a04dc036d
Merge remote-tracking branch 'github/develop' into errors-more-cleanup
2025-03-19 01:39:22 -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
056733fb1f
Add warning if fix efield is not in use
...
fix qeqr/reaxff leads to the same charges as fix qeq/reaxff when an
electric field is not applied, but at a slightly increased computational
cost. Therefore, fix qeq/reaxff should be used instead of fix
qeqr/reaxff when fix efield is not in use.
2025-03-18 18:14:37 +00:00
78bfa5b59b
Create fix qeqr/reaxff
2025-03-18 17:51:30 +00:00
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
...
Remove support for -DLAMMPS_SMALLSMALL
2025-03-17 17:16:54 -04:00
b329d01e5e
small clarification
2025-03-17 12:25:06 -04:00
aee02c7ed4
remove entries that are now covered by Errors_details.rst
2025-03-17 12:20:30 -04:00
afaf440895
expand/clarify some discussions
2025-03-17 12:20:07 -04:00
68c92f3267
add new explanation for warning about multiple time integrations
2025-03-17 12:18:32 -04:00
d42330edbd
consolidate errors #6 and #7 plus handle non-numeric box. add missing entries.
2025-03-17 11:40:36 -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
afbae53a0a
convert remaining errors to print coeff status
2025-03-16 06:03:23 -04:00
035aefcc26
address issues flagged by coverity scan
2025-03-15 21:38:18 -04:00
