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30b555d7dc
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add units keyword
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2025-05-22 23:23:22 -04:00 |
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0df77ef7ca
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start a tools/json folder with molecule schema and README
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2025-05-22 21:42:33 -04:00 |
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f9ba063c4a
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add citation reminder
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2025-04-30 12:17:31 -04:00 |
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2fc7d287d4
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Merge branch 'develop' into collected-small-fixes
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2025-04-28 22:27:32 -04:00 |
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c886fff624
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Merge branch 'develop' into gcmc-eatom
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2025-04-28 17:55:48 -06:00 |
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e5854ced41
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backward compatibility not needed here
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2025-04-28 18:56:32 -04:00 |
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0768aac1fd
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update Qt platform version for flatpak build to latest 5.15 branch
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2025-04-28 18:45:57 -04:00 |
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75d3d79fca
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open available error URLs with double click or from context menu
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2025-04-28 18:25:40 -04:00 |
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db3d93210d
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highlight error URLs in logwindow
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2025-04-28 10:56:37 -04:00 |
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31b18ad24e
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update help index table
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2025-04-27 10:03:35 -04:00 |
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092df8ed8f
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add copyright header
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2025-04-26 00:56:47 -04:00 |
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4897fbb210
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Merge branch 'develop' into collected-small-fixes
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2025-04-26 00:50:58 -04:00 |
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40d8e1b95f
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Merge pull request #4535 from Bibobu/plot_forces_tool
Adding python tool to plot tabulated forces
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2025-04-26 00:50:32 -04:00 |
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d406289a7a
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propagate changes from library.cpp/library.h to swig and plugin interface
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2025-04-25 17:04:32 -04:00 |
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d5c4f9c158
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Fixed whitespace
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2025-04-20 11:01:38 -06:00 |
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0bab80a26e
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not much use for editing x axis label. better give more space to other options
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2025-04-13 19:33:07 -04:00 |
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f181ca6aec
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support setting graph colors in preferences
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2025-04-13 16:56:21 -04:00 |
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bb09088731
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add new tab to preferences for charts window settings
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2025-04-12 11:49:41 -04:00 |
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1ad2df84d8
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add checkbox to automatically open tutorial website, if available
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2025-04-12 06:49:44 -04:00 |
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d0c3564216
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update TODO list
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2025-04-12 00:53:45 -04:00 |
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ed1f4cc381
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add functionality to edit the plot title and x- and y-axis labels
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2025-04-11 23:25:56 -04:00 |
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90797c7b62
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document that also molecules from the molecule command can be visualized
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2025-04-10 11:51:13 -04:00 |
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dfc10e5b59
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small improvements of molecule visualization.
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2025-04-10 08:56:57 -04:00 |
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bc031bdd7a
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initial attempt to allow viewing molecules.
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2025-04-10 08:23:04 -04:00 |
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32592e6660
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add feature idea for LAMMPS-GUI
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2025-04-10 01:13:44 -04:00 |
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7034e930fd
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update date
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2025-04-06 15:03:39 -04:00 |
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cf3ffb9dfc
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simplify fingerprint to match more suppression cases
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2025-04-06 10:25:31 -04:00 |
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6ab7d7d818
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Made plot_forces executable
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2025-04-06 10:37:54 +02:00 |
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94e6022210
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Changed --recompute option of plot_forces to -d for consistency
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2025-04-06 10:34:28 +02:00 |
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b357540e92
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Added plot_forces description to README.md
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2025-04-06 10:33:30 +02:00 |
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f8757abe92
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Moved plot_forces to the tools/tabulate/ folder
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2025-04-06 10:31:29 +02:00 |
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2eaf1e52f0
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add even more suppressions and generalize some
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2025-04-06 03:49:11 -04:00 |
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860a3cbbd3
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add suppressions for dlopen() and friends
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2025-04-06 03:02:34 -04:00 |
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8d5459393f
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Added the plot_forces file from previous PR
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2025-04-05 23:32:36 +02:00 |
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25f1dac9b6
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more suppressions for MPICH and Kokkos
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2025-04-05 01:42:44 -04:00 |
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a970f946a7
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some more MPICH suppressions
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2025-04-04 12:05:58 -04:00 |
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66fbc40944
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add valgrind suppression for Kokkos
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2025-04-04 10:09:33 -04:00 |
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af31dd3a6b
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update suppressions so they work with both the library interface and the standalone executable
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2025-04-04 09:16:23 -04:00 |
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a3de234873
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update valgrind suppressions for Fedora 41
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2025-04-04 03:40:25 -04:00 |
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daf58e72dc
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update for recent changes
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2025-04-03 22:45:37 -04:00 |
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91283d98cc
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allow to set https_proxy via preferences if not set via environment variable
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2025-04-03 22:27:57 -04:00 |
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609b60c211
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set LAMMPS-GUI version
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2025-04-03 08:56:05 -04:00 |
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6964156b6f
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fix syntax error
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2025-04-01 00:00:22 -04:00 |
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e577528099
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switch CWD to home if default is "/" or contains "AppData"
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2025-03-31 23:47:45 -04:00 |
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c9d557a9f2
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add test for version related tags missing a colon
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2025-03-27 13:20:08 -04:00 |
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d515af2e2b
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Merge branch 'develop' into library-handle-argument-errors
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2025-03-26 05:13:10 -04:00 |
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5dbeacb1e8
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Merge pull request #4508 from jewettaij/master
Fixed the Moltemplate HowTo docs
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2025-03-25 13:02:31 -04:00 |
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e0322b96ec
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sync new library interface function across all interfaced derived packages
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2025-03-24 04:33:27 -04:00 |
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63b8e86a4b
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tried to minimize the differences between my version and the existing version
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2025-03-19 13:58:46 -04:00 |
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6700a3bed1
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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.
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2025-03-19 13:36:09 -04:00 |
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