423bbaa51a
add dummy variant of Run WHAM dialog
2025-01-13 07:13:46 -05:00
a9e42c6c6c
add missing update to invoked_bonds in ComputeReaxFFAtomKokkos
2025-01-13 02:32:52 -05:00
849d308268
macOS does not like forward declarations for standard C++ classes
2025-01-12 23:51:36 -05:00
ffd53e4945
use mutex to avoid race condition when accessing thermo data during run
2025-01-12 23:27:51 -05:00
4545b3b9e9
MPI bugfix for dump netcdf from Paul Coffman
2025-01-08 21:20:53 -05:00
3853d32e85
fix typo
2025-01-08 17:03:51 -05:00
e86ae3912e
fix indexing bug in dump vtk that would ignore the first 5 custom properties
2025-01-08 08:19:41 -05:00
7adeb3adee
Single process errors in pair style kim reported using error->one
...
Errors during a KIM compute operation that occur on a single processor were reported using error->all, which causes LAMMPS to hang when running in parallel with more than one processor. This has been fixed by replacing error->all with error->one for those cases.
2025-01-07 22:35:11 -05:00
59587e0f69
update patch for WHAM
2025-01-04 18:19:24 -05:00
4258d6f923
add patch for customization of wham to support LAMMPS units
2025-01-02 19:39:58 -05:00
8813038a6c
document inclusion of WHAM
2025-01-02 18:04:25 -05:00
872eb1c0cc
correct CMake script code for including WHAM executables in macOS app-bundle
2025-01-02 17:32:05 -05:00
ec6080b369
include WHAM software in LAMMPS-GUI compilation
2025-01-02 00:39:03 -05:00
8b8d1d7bdb
display a valid URL for the download location
2024-12-29 20:11:46 -05:00
7acafd8989
check if a downloaded (solution) file is a symlink placeholder and put a copy of the original in its place
2024-12-29 17:20:52 -05:00
940833113b
add check whether libcurl support was compiled into LAMMPS and geturl is functional
2024-12-29 17:20:01 -05:00
644e8064d4
add keyboard shortcut and context menu entry for jump to next warning
2024-12-29 11:27:16 -05:00
b6714794c7
improve layout of warnings panel
2024-12-29 10:48:41 -05:00
26bbf12e2a
compatibility with Qt 5.12 on Ubuntu 20.04LTS
2024-12-28 22:08:52 -05:00
d406d2ab6b
update tutorial info texts from paper
2024-12-28 20:34:21 -05:00
12fae74fa9
display panel with number or warnings and lines in output window, button for jumping to next warning
2024-12-28 18:44:27 -05:00
a8a089f25c
combine the first two and the second two wizard pages into one page each
2024-12-28 12:37:57 -05:00
2709b47b64
show download progress in status line and progress bar
2024-12-28 12:36:52 -05:00
aa742516a4
add overloads for automatic string style conversions
2024-12-28 12:31:15 -05:00
16c79f0af7
sync LAMMPS-GUI howto with upstream as it describes the same GUI version
2024-12-27 23:00:39 -05:00
2099411873
add code paths for all 8 tutorial wizards. only descriptive text is missing.
2024-12-27 15:38:01 -05:00
927dfe76e7
logo images for all 8 currently supported tutorials
2024-12-27 10:19:51 -05:00
c9a1cf0656
memcpymask is a constant and thus should be uppercase
2024-12-27 01:55:39 -05:00
9fa8130bc1
suppress bogus compiler warnings about overflowing buffer size in memcpy()
2024-12-26 22:55:50 -05:00
758b08f695
highlight error and warning messages in output window
2024-12-26 17:20:16 -05:00
b14a323e73
make taper warnings consistent between Kokkos and CPU and avoid multiple outputs
2024-12-26 16:28:52 -05:00
4b9efca3c0
work around bug in FindVTK.cmake shipped with VTK 9.1 (and possibly other versions)
2024-12-19 08:33:03 -05:00
1ca87cd021
Fix memory corruption in comm_tiled_kokkos
2024-12-18 21:55:50 -05:00
73c1b69dc7
make format style variable tests unambiguous for rounding issues
2024-12-17 21:55:29 -05:00
02babb2344
cosmetic
2024-12-17 10:22:47 -05:00
c1c7473a7a
Merge pull request #4416 from lammps/colvars-fixes-2024
...
Small fix to Colvars library (1-step offset in definition of total force)
2024-12-17 09:42:26 -05:00
9845e070a9
Add cherry-picked bugfix extracted from Colvars feature branch
2024-12-17 09:24:11 -05:00
90a4518122
flag as update 2
2024-12-16 22:54:30 -05:00
65ecc87f7e
Merge pull request #4414 from Colvars/colvars-fixes-2024
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Fixes for the Colvars library
2024-12-16 22:51:55 -05:00
d485647d02
Set update version to reflect upcoming LAMMPS release "29 Aug 2024 update 2"
2024-12-16 14:56:22 -05:00
d49bed3c27
Fixes for the Colvars library
...
- 759 min_image fix; Saves long runs from crashes;
https://github.com/Colvars/colvars/pull/759 (@PolyachenkoYA)
- 728 Fix undefined behavior when getting the current working directory from std::filesystem
https://github.com/Colvars/colvars/pull/728 (@giacomofiorin)
- 724 Fix gradients and metric functions of distanceDir
https://github.com/Colvars/colvars/pull/724 (@giacomofiorin)
- 715 Add missing rotation in orientation component
https://github.com/Colvars/colvars/pull/715 (@giacomofiorin)
- 713 fix: try to solve #87 for non-scala components
https://github.com/Colvars/colvars/pull/713 (@HanatoK)
- 706 BUGFIX for Segmentation fault in colvarbias_meta::calc_energy() with useGrids off
https://github.com/Colvars/colvars/pull/706 (@alphataubio)
- 701 Do not try accessing LAMMPS proxy object before allocating it
https://github.com/Colvars/colvars/pull/701 (@giacomofiorin)
Authors: @alphataubio, @giacomofiorin, @HanatoK, @PolyachenkoYA
2024-12-16 17:37:31 +01:00
b9a14a5ccf
use safe version of Domain::minimum_image() for large image flag counts.
2024-12-15 18:20:59 -05:00
014b304827
fix incorrect extvector setting bug for using fix vector with fixes
2024-12-14 23:12:04 -05:00
90b455bbac
small LAMMPS-GUI flatpak build updates
2024-12-14 08:39:47 -05:00
c0ab7e9a9e
Fix more issues
2024-12-13 15:53:57 -05:00
845e2f8954
Fix another issue with gjf flag
2024-12-12 22:30:38 -05:00
3e56d6945b
Fix more GPU data movement issues with fix langevin/kk and gjf option
2024-12-12 22:30:27 -05:00
74f05273e7
backport KOKKOS bugfixes from PR #4399
2024-12-10 09:04:17 -05:00
e8b9611bd6
Removing extra x-lambda conversion
2024-12-10 08:27:29 -05:00
d65af29020
Marked multitype's default constructor as noexcept, b/c it is
2024-12-10 08:24:23 -05:00
