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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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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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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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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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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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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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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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47c6f1633c
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Reverted the changes to examples/melt/in.melt, no need to add #REG
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2024-07-21 10:34:23 -05:00 |
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3ddb202853
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Removed the unnecessary thermo yaml file under examples/melt
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2024-07-21 10:32:44 -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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051ed89851
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Reverted the unintentional changes to examples/bpm/impact/brokenDump
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2024-07-21 08:58:34 -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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1ed6e153b6
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Merge pull request #4214 from jtclemm/rheo
New multiphase fluids package
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2024-07-18 18:38:51 -04:00 |
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de95eb907a
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Clarifying comment on breakage in bond hybrid
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2024-07-17 11:53:01 -06:00 |
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afa44e931b
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Fixed log file name issues, ignored log files that don't give thermo ouput as normally expected
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2024-07-16 14:46:13 -05:00 |
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44edc61a00
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Fixed issues with log file names with overlapping patterns (e.g. log.10Jan22.abcfire.* and log.10Jan22.neb.sivac.abcfire.*)
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2024-07-16 13:16:23 -05:00 |
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a9a896c677
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Small doc changes, renaming status variable
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2024-07-15 17:19:51 -06:00 |
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0f13f632e2
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Merge pull request #4227 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-07-15 16:22:58 -04:00 |
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6f8bedd01c
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sync minimum sphinx version with requirements file
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2024-07-15 14:14:13 -04:00 |
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7cfc34e45d
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the source_suffix option is supposed to be a map
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2024-07-15 14:08:19 -04:00 |
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046f57625a
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Merge branch 'develop' into collected-small-changes
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2024-07-15 13:10:35 -04:00 |
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0b08ee898c
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Merge pull request #4218 from robeme/electrode
Bugfixes and improvements for ELECTRODE package
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2024-07-15 13:10:09 -04:00 |
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bb15fa53cb
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Merge pull request #4230 from jrgissing/chunk_related_fixes
docs + minor msd/chunk refactor
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2024-07-15 13:08:02 -04:00 |
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b0238b1bf2
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Merge pull request #4232 from rbberger/remove_sprintf_from_core
core files: replace sprintf with snprintf
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2024-07-15 12:17:55 -04:00 |
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1fe1aa0683
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lower default update interval to 10ms
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2024-07-15 10:28:22 -04:00 |
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1d6959efe6
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only print fix reaxff/bonds output during setup the first time
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2024-07-15 06:58:05 -04:00 |
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acd7bd111d
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remove dead code
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2024-07-15 06:51:58 -04:00 |
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6fedb6a1b8
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fix compilation issue with latest QUIP/libAtoms code
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2024-07-15 06:48:21 -04:00 |
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970f518939
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avoid out of range access
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2024-07-15 06:25:03 -04:00 |
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fb9a36c2f4
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do not update the chart window when LAMMPS is not in a minimization or run
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2024-07-13 19:12:46 -04:00 |
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58513320d3
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core files: replace sprintf with snprintf
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2024-07-13 15:33:56 -06:00 |
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