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e350f28e26
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refactor how error output is created and only print input and parsed line if they differ in text
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2025-01-17 18:06:31 -05:00 |
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9b443c9a4d
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add utility function to compare two string while ignoring whitespace
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2025-01-17 14:06:30 -05:00 |
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90416b63fc
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move misplaced break statement
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2025-01-17 13:14:51 -05:00 |
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ea9345444a
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Merge branch 'collected-small-fixes' of github.com:akohlmey/lammps into collected-small-fixes
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2025-01-17 10:41:12 -05:00 |
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b9dbfc6eb2
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add support to flag failed arguments for calls to expand_args()
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2025-01-17 10:40:34 -05:00 |
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5a45ef6994
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explain error message output for users
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2025-01-17 10:35:34 -05:00 |
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0cb64afc84
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explain error message output for users
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2025-01-17 09:13:55 -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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a4cc00041c
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add notes about errors and warnings and log output
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2025-01-17 05:13:25 -05:00 |
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1e179b2432
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address warnings reported by coverity scan
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2025-01-17 05:12:40 -05:00 |
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3b815c1bbe
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remove dead code
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2025-01-16 22:02:11 -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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1636a11054
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fix minor issues
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2025-01-16 21:22:41 -05:00 |
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fa54fd1097
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add option to suppress printing the last command
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2025-01-16 21:11:27 -05:00 |
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da5a12fcd1
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increase visibility of highlighting the failed argument
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2025-01-16 11:39:53 -05:00 |
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6c16b1de74
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must not set to unique if request is for skip list. only check for smallest pair cutoff.
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2025-01-16 10:26:48 -05:00 |
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f273116681
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prevent the neighbor list re-ordering from getting stuck
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2025-01-16 10:18:16 -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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00f23d4829
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revert workarounds in compute rdf and adf now that the issue is fixed at the root
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2025-01-16 00:38:31 -05:00 |
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36dcb294b3
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we need tighter checks, also on the smallest pairwise cutoff, before we can re-use a default neighbor list for an occasional list with an explicit cutoff
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2025-01-16 00:23:47 -05:00 |
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f60139d374
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some more fixes to address coverity scan warnings.
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2025-01-15 23:12:39 -05:00 |
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8c93986e47
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add overloads for Error::all() and Error::one() that can point out the location of a faulty argument
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2025-01-15 23:12:11 -05:00 |
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48f49837d8
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fix some more minor memory issues flagged by coverity scan
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2025-01-15 08:23:58 -05:00 |
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4afdf493d7
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integrate and adapt contents from PR #4028 by @alphataubio
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2025-01-15 06:05:25 -05:00 |
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2cbdaf8a6a
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fix some issues flagged by coverity scan
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2025-01-14 22:23:24 -05:00 |
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5f50278241
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transfer workaround from compute rdf
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2025-01-14 22:06:00 -05:00 |
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781b40643c
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add deprecation warning for using accelerator offload with INTEL package
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2025-01-14 20:49:00 -05:00 |
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fbc66f75ac
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adjust epsilon (again) for macOS on ARM
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2025-01-14 20:48:43 -05:00 |
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5e90674fbe
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Merge commit 'ffa4765b154aea2027e438ac134f8d6ce742419a' into collected-small-fixes
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2025-01-14 20:48:35 -05:00 |
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ffa4765b15
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Merge pull request #4241 from gsalkuin/develop
Add new fix to compute force and torque due to electric potential
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2025-01-14 20:33:10 -05:00 |
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89370efe39
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Merge branch 'develop' into develop
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2025-01-14 19:12:14 -05:00 |
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906399b14f
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Merge pull request #3 from srtee/efield_lepton_updates
Efield lepton updates
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2025-01-14 19:11:09 -05:00 |
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bbb7d86614
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Merge pull request #4410 from soniasalomoni/pair_d3
pair_style d3 - D3 dispersion corrections
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2025-01-14 18:21:52 -05:00 |
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0fe7fbdb42
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Merge branch 'develop' into pair_d3
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2025-01-14 16:05:29 -05:00 |
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a4f02fbad3
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handle the case when pair-wise cutoff varies and neighbor list is not sufficient
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2025-01-14 10:04:16 -05:00 |
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b27aa31baa
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fix whitespace
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2025-01-14 22:35:56 +10:00 |
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276b8d9c93
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streamline Lepton variable update process with ptr-vectors
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2025-01-14 22:31:42 +10:00 |
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1f7533029b
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deduplicate force and torque calculations
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2025-01-14 22:08:16 +10:00 |
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af1f442b97
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increment bugfix for "inputs local"
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2025-01-14 07:06:37 -05:00 |
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edb068c43f
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Merge pull request #4426 from akohlmey/update-to-fmtlib-11.1
Update embedded fmtlib copy to version 11.1
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2025-01-14 01:24:57 -05:00 |
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31d1addfad
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Merge pull request #4434 from akohlmey/collected-small-changes
Collected small changes and fixes
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2025-01-14 00:41:10 -05:00 |
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7b9f7be485
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replace vecs with arrays since size known at compile-time; make phi and dphi flagging uniform
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2025-01-14 14:47:33 +10:00 |
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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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b56b8a016a
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Merge pull request #2 from akohlmey/efield_lepton_updates
Fix efield/lepton updates
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2025-01-13 20:40:17 -05:00 |
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c2868c448e
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Merge remote-tracking branch 'github/develop' into collected-small-changes
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2025-01-13 20:34:14 -05:00 |
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754517dcf6
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Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
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2025-01-13 20:32:01 -05:00 |
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6d7926a026
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add missing lammps_expand() function
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2025-01-13 19:13:34 -05:00 |
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663f812799
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fix inconsistent backquotes
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2025-01-13 19:05:04 -05:00 |
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55a3b28f7d
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replace CR-LF with LF
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2025-01-13 16:19:40 -05:00 |
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8705a14b35
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create logs for example input
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2025-01-13 16:18:24 -05:00 |
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