50bda6077c
Merge pull request #4430 from akohlmey/update-linalg
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Update linalg to version 1.4.2 corresponding to LAPACK 3.12.1
2025-01-08 21:53:33 -05:00
52d932df3b
Merge pull request #4413 from stanmoore1/kk_update_4.5.0
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Update Kokkos library in LAMMPS to v4.5.1
2025-01-08 21:23:19 -05:00
748046089c
add another couple of dependent functions
2025-01-08 16:32:56 -05:00
f3425ebfbf
add one more missing dependency
2025-01-08 16:21:08 -05:00
e7d9244184
add missing dependency
2025-01-08 16:14:28 -05:00
8ec9f37611
update linalg to version 1.4 corresponding to LAPACK 3.12.1
2025-01-08 15:52:30 -05:00
0abb371fbe
Merge pull request #4428 from tadmor/fix-kim-single-proc-error-bug
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Single process errors in pair style kim reported using error->one
2025-01-07 22:34:26 -05:00
a795ae35fd
Single process errors in pair style kim reported using error->one
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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 12:29:34 -06:00
8595d8f05c
Merge branch 'develop' of github.com:lammps/lammps into kk_update_4.5.0
2025-01-07 10:04:43 -07:00
cd6ab17d36
Merge pull request #4427 from akohlmey/collected-small-changes
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Collected small changes and fixes
2025-01-03 12:27:43 -05:00
bc30665689
update unit test for changes in units command error messages
2025-01-03 04:04:42 -05:00
1fcf1a7c56
add patch for customization of wham to support LAMMPS units
2025-01-02 19:39:02 -05:00
f7cea5e428
improve error messages
2025-01-02 19:38:10 -05:00
735606a0b5
document inclusion of WHAM
2025-01-02 18:03:56 -05:00
d87abc0d01
correct CMake script code for including WHAM executables in macOS app-bundle
2025-01-02 17:25:44 -05:00
399d7111d5
include WHAM software in LAMMPS-GUI compilation
2025-01-02 00:38:04 -05:00
8b32516b79
display a valid URL for the download location
2024-12-29 20:11:59 -05:00
78a897c1bf
check if a downloaded (solution) file is a symlink placeholder and put a copy of the original in its place
2024-12-29 17:22:07 -05:00
4d36a84738
add check whether libcurl support was compiled into LAMMPS and geturl is functional
2024-12-29 17:22:00 -05:00
9dbb9d356d
reformulate to avoid command-line
2024-12-29 12:05:07 -05:00
0bdaece1f0
add keyboard shortcut and context menu entry for jump to next warning
2024-12-29 11:35:44 -05:00
f6c0c73289
improve layout of warnings panel
2024-12-29 10:48:54 -05:00
7d67bcad22
compatibility with Qt 5.12 on Ubuntu 20.04LTS
2024-12-28 22:09:29 -05:00
d70b923c5a
update tutorial info texts from paper
2024-12-28 20:34:45 -05:00
73eeda3b1d
display panel with number or warnings and lines in output window, button for jumping to next warning
2024-12-28 18:44:44 -05:00
f50b5d63f3
combine the first two and the second two wizard pages into one page each
2024-12-28 12:38:52 -05:00
be9ace068a
show download progress in status line and progress bar
2024-12-28 12:38:45 -05:00
e5ee94a13c
add overloads for automatic string style conversions
2024-12-28 12:38:39 -05:00
bbef7e3eac
update TODO
2024-12-27 23:01:20 -05:00
211099b7ca
small updates and corrections to the LAMMPS-GUI howto
2024-12-27 22:57:51 -05:00
90d1e4d45f
add code paths for all 8 tutorial wizards. only descriptive text is missing.
2024-12-27 15:42:36 -05:00
9241f89582
avoid 32-bit integer overflow by reordering
2024-12-27 11:35:28 -05:00
f71fa8e94e
logo images for all 8 currently supported tutorials
2024-12-27 10:20:18 -05:00
916e5a81fb
more fix::init() checks and some clang-formatting for NH style classes
2024-12-27 08:44:02 -05:00
1d4e2d7867
another chunk of added/updated/modernized internal compute checks at Fix::init()
2024-12-27 04:18:01 -05:00
fb33541961
use command-line consistently where applicable and drop "line" where not
2024-12-27 04:03:41 -05:00
de0baba124
add updates/corrections, improve formatting
2024-12-27 03:50:51 -05:00
53c3fa2afd
memcpymask is a constant and thus should be uppercase
2024-12-27 01:54:44 -05:00
5ece81323e
suppress bogus compiler warnings about overflowing buffer size in memcpy()
2024-12-26 22:53:44 -05:00
48178ccc50
highlight error and warning messages in output window
2024-12-26 17:19:12 -05:00
5947e3e82c
use LAMMPS' warning function from Error class
2024-12-26 16:27:20 -05:00
f3cbf55d3c
update LAMMPS-GUI todo list
2024-12-26 16:26:51 -05:00
c78c53b36f
more checking on temperature and pressure computes plus bugfixes
2024-12-24 16:06:17 -05:00
77ab630080
update LAMMPS-GUI TODO list
2024-12-24 15:36:40 -05:00
f00addcfaf
Merge pull request #4422 from akohlmey/collected-small-changes
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Collected small changes and fixes
2024-12-24 14:40:56 -05:00
940473af98
Merge branch 'kk_update_4.5.0' of github.com:stanmoore1/lammps into kk_update_4.5.0
2024-12-24 10:35:16 -07:00
e31ca3c9c5
Update CMake
2024-12-24 10:35:05 -07:00
a23dcb67d1
Merge branch 'develop' into kk_update_4.5.0
2024-12-24 09:59:33 -07:00
c27ca94660
Update Kokkos library in LAMMPS to v4.5.1
2024-12-24 09:58:51 -07:00
fbba20fa89
validate that a non-temperature compute has not been replaced without fix_modify
2024-12-23 20:24:24 -05:00
