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lammps
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1585 Commits

Author SHA1 Message Date
Axel Kohlmeyer 66fbc40944
add valgrind suppression for Kokkos 2025-04-04 10:09:33 -04:00
Axel Kohlmeyer af31dd3a6b
update suppressions so they work with both the library interface and the standalone executable 2025-04-04 09:16:23 -04:00
Axel Kohlmeyer a3de234873
update valgrind suppressions for Fedora 41 2025-04-04 03:40:25 -04:00
Axel Kohlmeyer daf58e72dc
update for recent changes 2025-04-03 22:45:37 -04:00
Axel Kohlmeyer 91283d98cc
allow to set https_proxy via preferences if not set via environment variable 2025-04-03 22:27:57 -04:00
Axel Kohlmeyer 609b60c211
set LAMMPS-GUI version 2025-04-03 08:56:05 -04:00
Axel Kohlmeyer 6964156b6f
fix syntax error 2025-04-01 00:00:22 -04:00
Axel Kohlmeyer e577528099
switch CWD to home if default is "/" or contains "AppData" 2025-03-31 23:47:45 -04:00
Axel Kohlmeyer c9d557a9f2
add test for version related tags missing a colon 2025-03-27 13:20:08 -04:00
Axel Kohlmeyer d515af2e2b
Merge branch 'develop' into library-handle-argument-errors 2025-03-26 05:13:10 -04:00
Axel Kohlmeyer 5dbeacb1e8
Merge pull request #4508 from jewettaij/master 
Fixed the Moltemplate HowTo docs
 2025-03-25 13:02:31 -04:00
Axel Kohlmeyer e0322b96ec
sync new library interface function across all interfaced derived packages 2025-03-24 04:33:27 -04:00
Andrew Jewett 63b8e86a4b tried to minimize the differences between my version and the existing version 2025-03-19 13:58:46 -04:00
Andrew Jewett 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
Axel Kohlmeyer e502d40491
Merge remote-tracking branch 'github/develop' into collected-small-fixes 2025-03-17 17:40:29 -04:00
Axel Kohlmeyer 368e0a22a0
adding WHAM dialog is postponed 2025-03-16 19:21:08 -04:00
Axel Kohlmeyer d65b0ce666
update to WHAM version 2.1.0 2025-03-16 17:28:57 -04:00
Axel Kohlmeyer 2c3824bdd0
update remaining places that used to support -DLAMMPS_SMALLSMALL 2025-03-15 02:11:50 -04:00
Axel Kohlmeyer a892495575
revert unintended commit 2025-03-13 02:59:43 -04:00
Axel Kohlmeyer 42219ac784
modernize LaTeX for formatting text in math mode 2025-03-12 17:08:56 -04:00
Axel Kohlmeyer abc14c00a0
use different method to enforce the C locale in LAMMPS GUI 2025-03-05 17:40:36 -05:00
Axel Kohlmeyer d22533350a
update copyright year 2025-02-06 20:55:23 -05:00
Axel Kohlmeyer c9f41f9d90
explain more steps of the release process related to building packages 2025-02-06 20:55:11 -05:00
Axel Kohlmeyer b98797ec2c
Merge remote-tracking branch 'github/develop' into small_fixes 2025-01-30 16:19:38 -05:00
Axel Kohlmeyer 48893236ec
Merge pull request #4380 from rbberger/python_computes 
Python and library API changes for computes
 2025-01-30 14:21:25 -05:00
Axel Kohlmeyer 6c8d531f78
remove unused variables and related dead code 2025-01-29 05:51:24 -05:00
Axel Kohlmeyer 23045d62c5
add plugin wrapper and swig interface to new LAMMPS library functions 2025-01-27 14:29:15 -05:00
Axel Kohlmeyer 6fb318f61c
Merge branch 'develop' into collected-small-changes 2025-01-23 20:22:14 -05:00
Axel Kohlmeyer 493ff3017c
add tool for checking whether fmt::print() statements have crept in 2025-01-23 10:26:56 -05:00
Axel Kohlmeyer 790b124f6a
correct help text 2025-01-23 08:52:27 -05:00
Axel Kohlmeyer 7c4649adbf
update TODO list and changelog 2025-01-17 08:43:46 -05:00
Axel Kohlmeyer cf7695e99f
add option to restart the LAMMPS instance to "Run" menu 2025-01-16 21:43:36 -05:00
Axel Kohlmeyer 82598ab3ca
display error messages with fixed width font 2025-01-16 00:39:02 -05:00
Axel Kohlmeyer 7c8c8c9d01
update patch for WHAM code 2025-01-13 22:07:44 -05:00
Axel Kohlmeyer 0aadc4cf46
use mutex to avoid race condition when accessing thermo data during run 2025-01-12 23:27:17 -05:00
Axel Kohlmeyer dce1231052
add a lammps_eval() function to the C library interface and all derived wrappers 2025-01-12 00:39:18 -05:00
Axel Kohlmeyer 467ceee9cb
update patch for WHAM 2025-01-04 18:18:27 -05:00
Axel Kohlmeyer 1fcf1a7c56
add patch for customization of wham to support LAMMPS units 2025-01-02 19:39:02 -05:00
Axel Kohlmeyer d87abc0d01
correct CMake script code for including WHAM executables in macOS app-bundle 2025-01-02 17:25:44 -05:00
Axel Kohlmeyer 399d7111d5
include WHAM software in LAMMPS-GUI compilation 2025-01-02 00:38:04 -05:00
Axel Kohlmeyer 8b32516b79
display a valid URL for the download location 2024-12-29 20:11:59 -05:00
Axel Kohlmeyer 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
Axel Kohlmeyer 4d36a84738
add check whether libcurl support was compiled into LAMMPS and geturl is functional 2024-12-29 17:22:00 -05:00
Axel Kohlmeyer 0bdaece1f0
add keyboard shortcut and context menu entry for jump to next warning 2024-12-29 11:35:44 -05:00
Axel Kohlmeyer f6c0c73289
improve layout of warnings panel 2024-12-29 10:48:54 -05:00
Axel Kohlmeyer 7d67bcad22
compatibility with Qt 5.12 on Ubuntu 20.04LTS 2024-12-28 22:09:29 -05:00
Axel Kohlmeyer d70b923c5a
update tutorial info texts from paper 2024-12-28 20:34:45 -05:00
Axel Kohlmeyer 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
Axel Kohlmeyer f50b5d63f3
combine the first two and the second two wizard pages into one page each 2024-12-28 12:38:52 -05:00
Axel Kohlmeyer be9ace068a
show download progress in status line and progress bar 2024-12-28 12:38:45 -05:00