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afcf00c399
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update
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2024-07-29 19:59:36 -04:00 |
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490f3e6890
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fix compilation
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2024-07-29 15:07:51 -04:00 |
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0b4dad1335
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Made progress status as a whole string
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2024-07-29 12:12:23 -05:00 |
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e870217507
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Handled cases to skip when resuming from last progress
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2024-07-29 11:45:22 -05:00 |
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3155b6f361
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Avoided rewriting progress with completed runs, improved parsing log.lammps to yaml
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2024-07-29 09:41:13 -05:00 |
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20a1fc6a78
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apply clang-format
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2024-07-29 01:25:12 -04:00 |
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8a13db457a
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small fix
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2024-07-29 01:22:03 -04:00 |
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7c4b1bdc4a
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update include files according to include-what-you-use testing
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2024-07-29 01:18:08 -04:00 |
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15c2c59d0c
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add button to recenter the image on the currently selected group's COM
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2024-07-29 00:06:53 -04:00 |
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aa3c287999
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add wrapper to extract value of equal style and compatible variables
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2024-07-29 00:05:53 -04:00 |
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7d69535d78
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step LAMMPS-GUI version number to 1.6.5
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2024-07-29 00:04:54 -04:00 |
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08d47d389d
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remove include obsoleted in Qt6
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2024-07-28 22:16:44 -04:00 |
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d101fecf4d
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Fixed bugs with num_runs undefined
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2024-07-28 16:47:56 -05:00 |
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b42ccf3a0f
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don't check for omp.h if the compiler identifies as Clang since the CMake check seems broken
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2024-07-28 12:42:05 -04:00 |
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aa32273aa1
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Allowed to skip input scripts whose name matches patterns, handled cases where runs completed but log.lammps has irregular format (multi, in.tmd)
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2024-07-27 17:10:23 -05:00 |
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ab0da442a4
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Handled cases where log files have different thermo ouput columns than the reference log file (in.hyper.local) in subsequent runs
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2024-07-26 23:51:23 -05:00 |
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50bf022946
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Improved error messages in the log files
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2024-07-26 15:19:01 -05:00 |
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e0857ad558
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Handled more cases with ERROR in log.lammps
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2024-07-26 14:11:43 -05:00 |
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90d98d9a92
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Added a config file for valgrind tests
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2024-07-26 12:26:37 -05:00 |
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5bcf124431
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Converted the return results from iterate() into a dict, processed memory leaks if valgrind is used
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2024-07-26 12:23:58 -05:00 |
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59ef492982
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Handled a few cases with mismatched columns in thermo output
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2024-07-26 09:51:19 -05:00 |
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7bae7ea2f7
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add export to YAML to chart viewer
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2024-07-26 10:04:39 -04:00 |
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c8818a16c5
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Add menu entries to open LAMMPS tutorial website
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2024-07-25 22:14:06 -04:00 |
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1a344853e0
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Added more info on the number of input scripts per subfolder
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2024-07-25 16:49:53 -05:00 |
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0c5b9175d6
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Fixed an issue with num_ref_runs not specified before use
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2024-07-25 13:26:47 -05:00 |
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f84b18170f
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Reported different outcomes for the test runs, priotized running the input first, then processing the output, mem leaks and finally numerical checks
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2024-07-25 12:19:00 -05:00 |
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eb5f45dfe7
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Fixed bugs with progress file close
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2024-07-24 23:50:18 -05:00 |
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f254af2bab
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Updated logger and output format
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2024-07-24 23:11:54 -05:00 |
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91931f0ea2
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Merge remote-tracking branch 'github/develop' into collected-small-fixes
# Conflicts:
# doc/src/Tools.rst
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2024-07-23 17:04:36 -04:00 |
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1bde65c1f3
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Updated README with example uses, added progress file option
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2024-07-23 10:01:29 -05:00 |
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dbc1582c86
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Reformated the screen output
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2024-07-23 09:37:01 -05:00 |
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b3c2083ff1
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Split the input list before quitting for dry run
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2024-07-23 08:53:42 -05:00 |
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4a783b74be
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Split the subfolders into num_workers and write out the separate text files
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2024-07-22 16:53:12 -05:00 |
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244db720b9
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the list of subfolders can be loaded from a text file
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2024-07-22 14:58:50 -05:00 |
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9fd21fa065
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Remove lammps-shell tool as it has been superseded by LAMMPS-GUI
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2024-07-22 06:43:10 -04:00 |
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1f14f36708
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step patch level version
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2024-07-21 19:11:01 -04:00 |
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51b58b4249
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Cleaned up and added comments
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2024-07-21 18:06:34 -05:00 |
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7aaa5edf29
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Updated progress tracking to skip completed tests
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2024-07-21 17:56:10 -05:00 |
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7dc0ace48f
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file viewer can be called from File menu or context menu in editor if word under cursor is a file
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2024-07-21 18:37:06 -04:00 |
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97ffabda0e
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add (text) file viewer class
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2024-07-21 18:36:20 -04:00 |
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36665683d4
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Updated progress tracking
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2024-07-21 16:57:08 -05:00 |
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ca859c1d17
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Added progress to track the tests processed
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2024-07-21 16:22:11 -05:00 |
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695f25521d
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Cleaned up and fixed issues with in_place = False (using the provided in.lj for debugging)
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2024-07-21 10:21:14 -05:00 |
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f23835932c
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Updated README and cleaned up
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2024-07-21 10:06:37 -05:00 |
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e8f09bfb02
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Rearranged the functions for processing #REG markers, maybe phased out later as not needed
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2024-07-21 09:11:38 -05:00 |
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9109b4d89e
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Removed input scripts, data files and ref thermo files that were previously used for debugging, keeping only in.lj
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2024-07-21 09:01:03 -05:00 |
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9676b0cb06
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Merge branch 'upstream' into regression-tests
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2024-07-20 16:46:49 -05:00 |
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85beac7107
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compatibility with Qt-5.12 and Ubuntu 20.04LTS
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2024-07-18 00:16:12 -04:00 |
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93d40f494f
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revise documentation for changes in version 1.6
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2024-07-18 00:06:51 -04:00 |
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11c77b6136
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drop icon since we now have the File menu entry and keyboard shortcut
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2024-07-18 00:06:23 -04:00 |
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