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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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e502d40491
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
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2025-03-17 17:40:29 -04:00 |
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368e0a22a0
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adding WHAM dialog is postponed
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2025-03-16 19:21:08 -04:00 |
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d65b0ce666
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update to WHAM version 2.1.0
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2025-03-16 17:28:57 -04:00 |
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2c3824bdd0
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update remaining places that used to support -DLAMMPS_SMALLSMALL
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2025-03-15 02:11:50 -04:00 |
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a892495575
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revert unintended commit
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2025-03-13 02:59:43 -04:00 |
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42219ac784
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modernize LaTeX for formatting text in math mode
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2025-03-12 17:08:56 -04:00 |
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abc14c00a0
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use different method to enforce the C locale in LAMMPS GUI
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2025-03-05 17:40:36 -05:00 |
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d22533350a
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update copyright year
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2025-02-06 20:55:23 -05:00 |
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c9f41f9d90
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explain more steps of the release process related to building packages
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2025-02-06 20:55:11 -05:00 |
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b98797ec2c
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Merge remote-tracking branch 'github/develop' into small_fixes
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2025-01-30 16:19:38 -05:00 |
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48893236ec
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Merge pull request #4380 from rbberger/python_computes
Python and library API changes for computes
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2025-01-30 14:21:25 -05:00 |
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6c8d531f78
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remove unused variables and related dead code
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2025-01-29 05:51:24 -05:00 |
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23045d62c5
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add plugin wrapper and swig interface to new LAMMPS library functions
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2025-01-27 14:29:15 -05:00 |
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6fb318f61c
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Merge branch 'develop' into collected-small-changes
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2025-01-23 20:22:14 -05:00 |
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493ff3017c
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add tool for checking whether fmt::print() statements have crept in
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2025-01-23 10:26:56 -05:00 |
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790b124f6a
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correct help text
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2025-01-23 08:52:27 -05:00 |
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7c4649adbf
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update TODO list and changelog
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2025-01-17 08:43:46 -05:00 |
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cf7695e99f
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add option to restart the LAMMPS instance to "Run" menu
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2025-01-16 21:43:36 -05:00 |
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82598ab3ca
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display error messages with fixed width font
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2025-01-16 00:39:02 -05:00 |
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7c8c8c9d01
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update patch for WHAM code
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2025-01-13 22:07:44 -05:00 |
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0aadc4cf46
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use mutex to avoid race condition when accessing thermo data during run
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2025-01-12 23:27:17 -05:00 |
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dce1231052
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add a lammps_eval() function to the C library interface and all derived wrappers
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2025-01-12 00:39:18 -05:00 |
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467ceee9cb
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update patch for WHAM
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2025-01-04 18:18:27 -05:00 |
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1fcf1a7c56
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add patch for customization of wham to support LAMMPS units
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2025-01-02 19:39:02 -05:00 |
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d87abc0d01
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correct CMake script code for including WHAM executables in macOS app-bundle
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2025-01-02 17:25:44 -05:00 |
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399d7111d5
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include WHAM software in LAMMPS-GUI compilation
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2025-01-02 00:38:04 -05:00 |
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8b32516b79
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display a valid URL for the download location
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2024-12-29 20:11:59 -05:00 |
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78a897c1bf
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check if a downloaded (solution) file is a symlink placeholder and put a copy of the original in its place
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2024-12-29 17:22:07 -05:00 |
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4d36a84738
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add check whether libcurl support was compiled into LAMMPS and geturl is functional
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2024-12-29 17:22:00 -05:00 |
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0bdaece1f0
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add keyboard shortcut and context menu entry for jump to next warning
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2024-12-29 11:35:44 -05:00 |
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f6c0c73289
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improve layout of warnings panel
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2024-12-29 10:48:54 -05:00 |
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7d67bcad22
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compatibility with Qt 5.12 on Ubuntu 20.04LTS
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2024-12-28 22:09:29 -05:00 |
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d70b923c5a
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update tutorial info texts from paper
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2024-12-28 20:34:45 -05:00 |
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73eeda3b1d
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display panel with number or warnings and lines in output window, button for jumping to next warning
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2024-12-28 18:44:44 -05:00 |
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f50b5d63f3
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combine the first two and the second two wizard pages into one page each
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2024-12-28 12:38:52 -05:00 |
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be9ace068a
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show download progress in status line and progress bar
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2024-12-28 12:38:45 -05:00 |
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e5ee94a13c
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add overloads for automatic string style conversions
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2024-12-28 12:38:39 -05:00 |
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bbef7e3eac
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update TODO
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2024-12-27 23:01:20 -05:00 |
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90d1e4d45f
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add code paths for all 8 tutorial wizards. only descriptive text is missing.
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2024-12-27 15:42:36 -05:00 |
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f71fa8e94e
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logo images for all 8 currently supported tutorials
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2024-12-27 10:20:18 -05:00 |
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48178ccc50
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highlight error and warning messages in output window
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2024-12-26 17:19:12 -05:00 |
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f3cbf55d3c
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update LAMMPS-GUI todo list
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2024-12-26 16:26:51 -05:00 |
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77ab630080
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update LAMMPS-GUI TODO list
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2024-12-24 15:36:40 -05:00 |
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70c5722e9f
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flatpak updates
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2024-12-14 09:44:57 -05:00 |
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1cb12e3753
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update appdata for flatpak builds
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2024-12-14 08:22:09 -05:00 |
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