|
|
032c1c39b0
|
Handle mass better
|
2025-03-27 20:14:29 +01:00 |
|
|
|
dcb844b01b
|
Safer printf
|
2025-03-27 17:27:08 +01:00 |
|
|
|
0c7c21925f
|
Update .github/CODEOWNERS
Co-authored-by: Axel Kohlmeyer <akohlmey@gmail.com>
|
2025-03-27 16:55:35 +01:00 |
|
|
|
b0a8391413
|
Update CODEOWNERS
|
2025-03-27 16:23:58 +01:00 |
|
|
|
bb6470eb1a
|
More flexibility: forces, vel, mass
|
2025-03-27 15:59:42 +01:00 |
|
|
|
855737cf04
|
implement derived extxyz dump style
|
2025-03-27 14:38:33 +01:00 |
|
|
|
2ad0cc1820
|
document extxyz dump style
|
2025-03-27 14:38:08 +01:00 |
|
|
|
f5dbf30965
|
improve error messages
|
2025-03-27 14:37:27 +01:00 |
|
|
|
465171d58f
|
Merge pull request #4514 from akohlmey/library-handle-argument-errors
Improve handling argument errors with library interface functions
|
2025-03-26 14:35:30 -04:00 |
|
|
|
d515af2e2b
|
Merge branch 'develop' into library-handle-argument-errors
|
2025-03-26 05:13:10 -04:00 |
|
|
|
7878ec170c
|
Merge pull request #4501 from lammps/errors-more-cleanup
[Community Project] More Error and Warning Messages Cleanup
|
2025-03-25 17:52:08 -04:00 |
|
|
|
0b43649e74
|
Merge pull request #4513 from akohlmey/howto-bulk-to-slab
Add a Howto showing how to convert a bulk system to a slab
|
2025-03-25 16:54:38 -04:00 |
|
|
|
227b7840e7
|
add disclaimer and improve some formulations
|
2025-03-25 15:42:11 -04:00 |
|
|
|
2d0c1af656
|
Merge remote-tracking branch 'github/develop' into howto-bulk-to-slab
|
2025-03-25 15:40:55 -04:00 |
|
|
|
fecd93783b
|
spelling
|
2025-03-25 15:40:40 -04:00 |
|
|
|
9e241df062
|
Merge pull request #4182 from akohlmey/group-bitmap-accessor
Refactor code to use group bitmap accessor
|
2025-03-25 14:12:27 -04:00 |
|
|
|
5dbeacb1e8
|
Merge pull request #4508 from jewettaij/master
Fixed the Moltemplate HowTo docs
|
2025-03-25 13:02:31 -04:00 |
|
|
|
66d5fbd4bd
|
Merge pull request #4516 from Eddy-Barraud/dpd_charged
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 |
|
|
|
e9ac9e77db
|
add option to return an entire column, row, or array as flat array with lammps_extract_fix()
|
2025-03-25 11:20:15 -04:00 |
|
|
|
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
also re-create reference log files
|
2025-03-25 03:01:38 -04:00 |
|
|
|
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
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 |
|
|
|
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 |
|
|
|
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 |
|
