b4ff184a0a
complete refactoring of handle check and error handling
2025-03-24 17:19:31 -04:00
d830412228
added boolean
...
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
b45c811fbb
more argument error improvements
2025-03-24 09:15:19 -04:00
7b5c281596
when calling Error we must wrap the code in BEGIN/END capture
2025-03-24 05:52:47 -04:00
350fa4ddec
more library interface argument checking and error handling
2025-03-24 05:25:11 -04:00
e0322b96ec
sync new library interface function across all interfaced derived packages
2025-03-24 04:33:27 -04:00
15cdba0bf0
have Error::set_show_error() return the previous setting
2025-03-24 04:13:24 -04:00
e79fcfb4ef
implement improved version of go-to-top button with javascript requiring only one click
2025-03-24 00:14:50 -04:00
3a18ca5197
updates, recover failed tests with -DLAMMPS_BIGBIG
2025-03-23 23:17:53 -04:00
9577343429
use a global constant for a common string buffer size
2025-03-23 22:21:05 -04:00
2b718d3b86
add interface to lammps_set_show_error()
2025-03-23 22:20:34 -04:00
aabfef6d0b
update packaging to conform with suggested packaging changes
2025-03-23 22:20:02 -04:00
b4e4ea1069
we don't need lammps_throw_error. just call lmp->error->xxx
2025-03-23 21:23:24 -04:00
ccbf47c66d
forgot exceptions in two cases
2025-03-23 19:02:10 -04:00
6fca985d5d
add method that allows suppressing printing error messages immediately
2025-03-23 19:01:25 -04:00
a26ea958c6
throw suitable exception when trying to extract unknown or incompatible compute or fix data
2025-03-23 18:07:08 -04:00
a64863caa6
fix sphinx directive error in embedded docs
2025-03-23 16:37:20 -04:00
824b1b0b66
relax epsilon to pass tests on macos-arm64
2025-03-23 16:36:16 -04:00
3d5430bfe4
Merge branch 'develop' into errors-more-cleanup
2025-03-23 16:01:00 -04:00
adaa313990
Merge pull request #4502 from akohlmey/collected-small-fixes
...
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
c65c8819e3
cosmetic changes and re-wrap paragraphs
2025-03-22 16:06:17 -04:00
f4b92a23ae
small clarification cherry-picked from PR #4502
2025-03-22 15:47:52 -04:00
6f24e1edd5
remove leftover pieces of obsolete warning
2025-03-22 15:42:51 -04:00
12cc12b4f4
Typos and alternate wording suggestions
2025-03-22 12:57:28 -06:00
cb5e45ff1f
small tweaks
2025-03-22 11:24:53 -04:00
8a0900f0ab
revert broken change to print angstrom character
2025-03-22 11:20:37 -04:00
9d0c25fbab
improve wording
2025-03-22 11:15:26 -04:00
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
